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- **DALTON
- General structure of the
| Equilibrium geometries
| Intrinsic reaction coordinates
| Doing a dynamical walk
| Raman intensities
| General input module
| no title
| General: **INTEGRALS
| General: **RESPONSE
| General: **RESPONSE
- **DALTON INPUT
- General input to DALTON
| General
| Two-electron integrals using ERI:
- **EACH S
- New features in Dalton 2.0
- **EACH STEP
- General structure of the
| General structure of the
| Equilibrium geometries
- **END OF DALTON INPUT
- General: **RESPONSE
- **FINAL
- Equilibrium geometries
- **HERMIT
- General: **RESPONSE
- **INTEGRALS
- The DALTON.INP file
| General structure of the
| Input description
| Direct methods
| Input description
| Input description
| Input description
| Input description
| General
| General
| no title
| End of input: *END
| no title
| General: **INTEGRALS
| General: **INTEGRALS
| One-electron integrals: *ONEINT
| General: *READIN
| Construction of the supermatrix
| Construction of the supermatrix
| Two-electron integrals using TWOINT:
| Two-electron integrals using ERI:
| Cartesian geometry input
| Auxiliary basis sets
| *TRANSFORMATION
| Linear response calculation: *LINEAR
| Linear response calculation: *LINEAR
| Quadratic response calculation: *QUADRA
| Ground state first-order properties:
| Linear response functions: *CCLR
| Quadratic response functions: *CCQR
| Cubic response functions: *CCCR
| Ground state-excited state transition
| Magnetic circular dichroism: *CCMCD
| Transition moments between two
| Excited state linear response
| R12 methods: *R12
- **MOLORB
- Transfer of molecular orbitals
| Main input groups in
| *ORBITAL INPUT
| *ORBITAL INPUT
| *ORBITAL INPUT
| *ORBITAL INPUT
| no title
- **NATORB
- Transfer of molecular orbitals
| Main input groups in
| *ORBITAL INPUT
| *ORBITAL INPUT
- **NMDDRV
- no title
| Vibrational analysis: *VIBANA
- **PROPER
- New features in Dalton 2.0
- **PROPERTIES
- The DALTON.INP file
| General structure of the
| General structure of the
| General structure of the
| General structure of the
| Equilibrium geometries
| Raman intensities
| Dipole moment
| Static and frequency dependent
| Static and frequency dependent
| Static and frequency dependent
| Calculation of magnetic properties
| Calculation of magnetic properties
| Magnetizabilities
| Magnetizabilities
| Magnetizabilities
| Nuclear shielding constants
| Nuclear shielding constants
| Nuclear shielding constants
| Rotational g tensor
| Rotational g tensor
| Nuclear spin-rotation constants
| Indirect nuclear spin-spin coupling
| Vibrational Circular Dichroism calculations
| Electronic circular dichroism (ECD)
| Vibrational Raman Optical Activity
| Input description
| Input description
| *ORBITAL INPUT
| no title
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| Directives for evaluation of
| Directives for evaluation of
| Directives for evaluation of
| Directives for evaluation of
- **RESPONSE
- The DALTON.INP file
| General structure of the
| Hyperfine Coupling Tensors
| Electronic g-tensors
| Zero field splitting
| Input description
| Linear response
| Linear response
| Input description
| Input description
| Input description
| Input description
| General: **PROPERTIES
| General: **PROPERTIES
| no title
| General: **RESPONSE
| General: **RESPONSE
- **SCF INPUT
- Wave function input examples
- **START
- New features in Dalton 2.0
| General structure of the
| General structure of the
| General structure of the
| Equilibrium geometries
- **WALK
- General input to DALTON
- **WAVE FUNCTIONS
- The DALTON.INP file
| General structure of the
| Necessary input to SIRIUS
| An input example for
| no title
| How to restart a
| Transfer of molecular orbitals
| Static and frequency dependent
| Static and frequency dependent
| Calculation of magnetic properties
| Calculation of magnetic properties
| Magnetizabilities
| Magnetizabilities
| Nuclear shielding constants
| Nuclear shielding constants
| Rotational g tensor
| Rotational g tensor
| Nuclear spin-rotation constants
| Nuclear spin-rotation constants
| Indirect nuclear spin-spin coupling
| Indirect nuclear spin-spin coupling
| Electronic circular dichroism (ECD)
| Electronic circular dichroism (ECD)
| Linear response
| Linear response
| Linear response
| Input description
| Input description
| Input description
| Input description
| Input description
| Input description
| Input description
| Input description
| General
| Integral sorting: *SORINT
| Main input groups in
| no title
| *SCF INPUT
| Directives for evaluation of
| General: **RESPONSE
| General: **RESPONSE
- .1ELPOT
- General: **INTEGRALS
- .1STORD
- General: *OPTIMIZE
- .2ELDAR
- Ground state first-order properties:
- .2NDORD
- Equilibrium geometries
| Transition states using the
| General: *OPTIMIZE
- .5D7F9G
- *ORBITAL INPUT
- ABACUS
- Introduction
| New features in Dalton 1.2
| New features in Dalton 1.2
| The DALTON.INP file
| General structure of the
| Static and frequency dependent
| Electronic circular dichroism (ECD)
| Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
| General considerations
| General considerations
| General input to DALTON
| General input to DALTON
| General input to DALTON
| Geometry optimization: *WALK
| Construction of the supermatrix
| *ORBITAL INPUT
| *TRANSFORMATION
| Directives for evaluation of
| Calculation of excitation energies:
- ANGULAR MOMENTUM
- Linear response calculation: *LINEAR
| Linear response calculation: *LINEAR
| Linear response excitation energies
| Linear response excitation energies
- ATOMIC AXIAL TENSOR
- A1: FChk2HES
- ATOMIC POLAR TENSOR
- General: **PROPERTIES
- BASIS SET
- QUALITY
- General: **RESPONSE
- CAVITY
- ORIGIN
- General: **PROPERTIES
- CC
- Geometry optimization using non-variational
| Examples of coupled cluster
| Examples of coupled cluster
| Multiple model energy calculations
| First-order property calculation
| **WAVE FUNCTIONS
| **WAVE FUNCTIONS
| Coupled-cluster calculations, CC
- CENTER OF MASS
- General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
- DELETED ORBITALS
- *ORBITAL INPUT
- DIAMAGNETIC SPIN-ORBIT
- General: **PROPERTIES
- DIPOLE GRADIENT
- General: **PROPERTIES
| General: **PROPERTIES
- DIPOLE LENGTH
- Linear response calculation: *LINEAR
| Linear response calculation: *LINEAR
| Linear response excitation energies
| Linear response excitation energies
- DIPOLE ORIGIN
- General: **PROPERTIES
| General: **PROPERTIES
- DIPOLE VELOCITY
- Linear response calculation: *LINEAR
| Linear response calculation: *LINEAR
| Linear response excitation energies
| Linear response excitation energies
- ELECTRONIC CIRCULAR DICHROISM
- General: **PROPERTIES
| Calculation of excitation energies:
- ELECTRONIC EXCITATION
- General: **PROPERTIES
| General: **PROPERTIES
- ERI
- Introduction
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General
| General
| General
| General
| General
| General
| no title
| Two-electron integrals using ERI:
| Two-electron integrals using ERI:
| Two-electron integrals using ERI:
| Two-electron integrals using ERI:
| Two-electron integrals using ERI:
| General input for CC:
- EXCITATION ENERGIES
- TRIPLET
- Calculation of excitation energies:
- EXCITATION ENERGY
- General: **PROPERTIES
| Calculation of excitation energies:
| Linear response excitation energies
- EXCITED STATE
- Linear response excitation energies
- FINITE FIELD
- General: **PROPERTIES
- FIRST-ORDER OPTIMIZATION
- Vibrational analysis: *VIBANA
- FREQUENCY
- General: **PROPERTIES
| Linear response calculation: *LINEAR
- FROZEN ORBITALS
- MCSCF AND SCF
- *ORBITAL INPUT
- GAUGE ORIGIN
- General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
- GRADIENT
- General: **PROPERTIES
| General: **PROPERTIES
- HERMIT
- Introduction
| The DALTON.INP file
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General input to DALTON
| no title
| General
| General
| General
| General
| *ORBITAL INPUT
| General: **PROPERTIES
| General input for CC:
- INTERFACE FILE
- **WAVE FUNCTIONS
- ISOTOPIC CONSTITUTION
- Vibrational analysis: *VIBANA
- LINEAR DEPENDENCE
- *ORBITAL INPUT
- LINEAR RESPONSE
- HIGHER RPA
- General: **RESPONSE
- LINEAR RESPONSE
- General: **PROPERTIES
| Calculation of excitation energies:
| Directives for evaluation of
- MAGNETIZABILITY
- General: **PROPERTIES
| General: **PROPERTIES
- MASS-VELOCITY CORRECTION
- General: **PROPERTIES
| General: **PROPERTIES
- MOLECULAR ORBITAL
- *ORBITAL INPUT
- MOLECULE
- New features in Dalton 2.0
| New features in Dalton 2.0
| New features in Dalton 2.0
| no title
| The MOLECULE input file
| The MOLECULE input file
| The MOLECULE input file
| The first calculation with
| Doing a dynamical walk
| General: **INTEGRALS
| Construction of the supermatrix
| no title
| MOLECULE input style
| MOLECULE input style
| MOLECULE input style
| MOLECULE input style
| no title
| General MOLECULE input
| Using basis set libraries
- NATURAL CONNECTION
- General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
- NUCLEAR QUADRUPOLE COUPLING
- General: **PROPERTIES
- NUCLEAR SHIELDING
- General: **PROPERTIES
| General: **PROPERTIES
- OPTIMAL ORBITAL TRIAL VECTOR
- Calculation of excitation energies:
| General: **RESPONSE
| Linear response calculation: *LINEAR
| Linear response excitation energies
- ORBITAL DIAGONAL HESSIAN
- General: **RESPONSE
- ORBITAL REORDERING
- *ORBITAL INPUT
- ORTHONORMALIZATION
- GRAM-SCHMIDT
- *ORBITAL INPUT
- SYMMETRIC
- *ORBITAL INPUT
- PARAMAGNETIC SPIN-ORBIT
- General: **PROPERTIES
- POLARIZABILITY
- General: **PROPERTIES
| General: **PROPERTIES
- POLARIZATION PROPAGATOR
- SOPPA
- General: **RESPONSE
| General: **RESPONSE
- SOPPA(CCSD)
- General: **RESPONSE
- POLARIZATION PROPAGATOR
- Directives for evaluation of
- POPULATION ANALYSIS
- General: **PROPERTIES
- PROPERTY AVERAGE
- General: **RESPONSE
- QUADRATIC RESPONSE
- General: **RESPONSE
- QUADRUPOLE MOMENT
- General: **PROPERTIES
- QUADRUPOLE OPERATOR
- Linear response calculation: *LINEAR
| Linear response calculation: *LINEAR
| Linear response excitation energies
| Linear response excitation energies
- REACTION FIELD
- General: **PROPERTIES
- RESPONSE
- CI SUM-OVER-STATES
- Directives for evaluation of
- SOPPA
- General: **RESPONSE
- SOPPA(CCSD)
- General: **RESPONSE
- LINEAR
- General: **PROPERTIES
| Calculation of excitation energies:
| Directives for evaluation of
- QUADRATIC
- General: **RESPONSE
- RESPONSE
- Introduction
| New features in Dalton 1.2
| New features in Dalton 1.2
| New features in Dalton 1.2
| The DALTON.INP file
| A parallel cubic response
| General structure of the
| General structure of the
| Electric properties
| Electronic circular dichroism (ECD)
| Getting the property you
| General considerations
| General considerations
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General
| *TRANSFORMATION
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| Directives for evaluation of
| Directives for evaluation of
| Directives for evaluation of
| Linear response calculation: *LINEAR
| Linear response excitation energies
- RESTART
- EXCITATION ENERGY
- Linear response excitation energies
- LINEAR RESPONSE
- Linear response calculation: *LINEAR
- WAVE FUNCTION
- **WAVE FUNCTIONS
- ROTATIONAL G TENSOR
- General: **PROPERTIES
| General: **PROPERTIES
- ROTATORY STRENGTH
- General: **PROPERTIES
- SINGLE RESIDUE
- General: **PROPERTIES
- SIRIUS
- Introduction
| The DALTON.INP file
| Input description
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General: **INTEGRALS
| Integral sorting: *SORINT
| no title
| no title
| General notes for the
| General notes for the
| General notes for the
| General notes for the
| General notes for the
| Main input groups in
| **WAVE FUNCTIONS
| **WAVE FUNCTIONS
| **WAVE FUNCTIONS
| **WAVE FUNCTIONS
| *ORBITAL INPUT
| *ORBITAL INPUT
| *ORBITAL INPUT
| *ORBITAL INPUT
| *TRANSFORMATION
| *TRANSFORMATION
| **MOLORB input module
| Right-hand sides for response
| Right-hand sides for response
| General: **RESPONSE
| Coupled-cluster calculations, CC
| Coupled-cluster calculations, CC
| Bibliography
- SPIN-DIPOLE
- General: **PROPERTIES
- SPIN-ORBIT
- Linear response calculation: *LINEAR
| Linear response calculation: *LINEAR
| Linear response excitation energies
| Linear response excitation energies
- SPIN-ROTATION CONSTANT
- General: **PROPERTIES
- SPIN-SPIN COUPLING
- General: **PROPERTIES
| General: **PROPERTIES
- SUPER SYMMETRY
- ORBITALS
- *ORBITAL INPUT
- SUPERSYMMETRY
- *ORBITAL INPUT
| *ORBITAL INPUT
- SYMMETRIC CONNECTION
- General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
- SYMMETRY
- GROUP
- *ORBITAL INPUT
- TRANSITION MOMENT
- General: **PROPERTIES
| Linear response excitation energies
- TRIPLET RESPONSE
- General: **RESPONSE
- TWOINT
- General
| General
| General
| no title
| Two-electron integrals using ERI:
| Two-electron integrals using ERI:
- VIBRATIONAL ANALYSIS
- General: **PROPERTIES
| Vibrational analysis: *VIBANA
| Vibrational analysis: *VIBANA
- VIBRATIONAL CIRCULAR DICHROISM
- General: **PROPERTIES
| Vibrational analysis: *VIBANA
| A1: FChk2HES
- .A2TEST
- Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Quadratic response calculation of
- *AAT
- Vibrational Circular Dichroism calculations
| no title
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| A1: FChk2HES
- *ABALNR
- Static and frequency dependent
| Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
- .ABCHK
- Linear response excitation energies
- .ABOCHK
- Linear response calculation: *LINEAR
| Linear response calculation: *LINEAR
| Linear response calculation: *LINEAR
- .ABSORPTION
- *OPTIMIZATION
- absorption strength
- Coupled Cluster
- Ground state-excited state transition
- .ABSYM
- Linear response excitation energies
- .ABUNDA
- Indirect nuclear spin-spin couplings:
- abundance
- Indirect nuclear spin-spin coupling
- spin-spin
- Indirect nuclear spin-spin couplings:
- active electrons
- *CONFIGURATION INPUT
- active orbital
- *CONFIGURATION INPUT
- active space
- Wave function input examples
| Wave function input examples
- .ACTROT
- *OPTIMIZATION
- .AD2DAR
- General: **INTEGRALS
- .ADD-SO
- Electronic g-tensors: .G-TENSOR
- .ALL
- *POPULATION ANALYSIS
- .ALL CO
- One-electron expectation values: *EXPECT
- .ALLCOM
- Right-hand sides for response
- .ALLONE
- Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- .ALLSTA
- Excited state linear response
- .ALPHA
- Static and frequency dependent
| General: **PROPERTIES
| General: **PROPERTIES
- .ALWAYS ABSORPTION
- *OPTIMIZATION
- AMFI
- Relativistic Effects
- .ANGINT
- *DFT INPUT
- .ANGLES
- Geometry analysis: *GEOANA
- .ANGLON
- General: **INTEGRALS
| General: **INTEGRALS
- .ANGMOM
- General: **INTEGRALS
| Ground state-excited state two-photon
| Ground state-excited state two-photon
- angular momentum
- General: **INTEGRALS
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Module for C6, C8,
| Module for C6, C8,
- .ANHA-P
- Vibrational averaging of molecular
| Vibrational averaging of molecular
| Vibrational averaging of molecular
- .ANHARM
- Geometry optimization: *WALK
- ANO basis set
- The MOLECULE input file
| MOLECULE input style
| MOLECULE input style
| Using basis set libraries
| Using basis set libraries
| Using basis set libraries
| The basis sets supplied
- .ANTTES
- Linear response excitation energies
- .AO DELETE
- *ORBITAL INPUT
- .AOBTCH
- Two-electron integrals using ERI:
- AOPROPER
- General: **INTEGRALS
| Ground state first-order properties:
- .APROP
- Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
- APT
- A CASSCF geometry optimization
| Infrared (IR) intensities
| Dipole-gradient based population analysis
| General: **PROPERTIES
- .ASPIN
- Quadratic response calculation: *QUADRA
- .ASYMSD
- Linear response functions: *CCLR
- ATOMBASIS
- The MOLECULE input file
| Using basis set libraries
| Using basis set libraries
- atomic axial tensor
- Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
- atomic integrals
- Introduction
| The DALTON.INP file
| General structure of the
- atomic polar tensor
- A CASSCF geometry optimization
| Infrared (IR) intensities
| Dipole-gradient based population analysis
- .ATOMS
- Hyperfine coupling
- .AUTOCCUPATION
- *SCF INPUT
- .AUXBAS
- R12 methods
| General: **INTEGRALS
| Cartesian geometry input
| Auxiliary basis sets
- *AUXILIARY INPUT
- Main input groups in
| no title
- .AVERAG
- Linear response functions: *CCLR
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
- B-term
- Quadratic response calculation of
| Magnetic circular dichroism: *CCMCD
- .B0SKIP
- General input for CC:
- B3LYP
- Combined functionals
- B3LYP, Gaussian version
- Combined functionals
- B3LYP-G
- Combined functionals
- B3P86
- Combined functionals
- .BAKER
- Equilibrium geometries
| General: *OPTIMIZE
- BASIS
- Using basis set libraries
- ANO
- The basis sets supplied
- augmented
- Using basis set libraries
- correlation-consistent
- Using basis set libraries
| The basis sets supplied
- basis function
- Cartesian
- General MOLECULE input
- Rydberg
- General: *READIN
- spherical
- General MOLECULE input
- basis set
- The first calculation with
| General: *OPTIMIZE
| General: *OPTIMIZE
- ANO
- MOLECULE input style
| MOLECULE input style
| Using basis set libraries
| Using basis set libraries
| Using basis set libraries
| The basis sets supplied
- correlation-consistent
- The basis sets supplied
- ECP
- Relativistic Effects
- EMSL library
- MOLECULE input style
- library
- Installing the program using
| MOLECULE input style
| MOLECULE input style
| MOLECULE input style
| General MOLECULE input
| Using basis set libraries
| Using basis set libraries
| Using basis set libraries
| The basis sets supplied
| The basis sets supplied
- NQvD
- MOLECULE input style
| MOLECULE input style
| Using basis set libraries
| Using basis set libraries
| The basis sets supplied
- sadlej
- MOLECULE input style
| The basis sets supplied
- superposition error
- Doing a dynamical walk
| Calculating relative translational energy
- BECKE
- Generic functionals
- .BFGS
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- BFGS update
- Equilibrium geometries
| Equilibrium geometries
| General: *OPTIMIZE
| General: *OPTIMIZE
- .BFGSR1
- General: *OPTIMIZE
- .BFREQ
- Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
- BLYP
- Combined functionals
- .BOFILL
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- Bofill's update
- Transition states using first-order
| General: *OPTIMIZE
| General: *OPTIMIZE
- bond angle
- Geometry analysis: *GEOANA
| Geometry analysis: *GEOANA
- bond distance
- Geometry analysis: *GEOANA
- bonded atoms
- General: *OPTIMIZE
- BP86
- Combined functionals
- .BPROP
- Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
- BPW91
- Combined functionals
- .BSPIN
- Quadratic response calculation: *QUADRA
- BSSE
- Doing a dynamical walk
| Calculating relative translational energy
- .BUFFER
- Two-electron integrals using ERI:
- bug fixes
- General description of the
- bugs
- Reporting bugs and user
- building an executable
- Installing the program using
- C
- Hardware/software supported
- C preprocessor
- Hardware/software supported
- .C10ATM
- Module for C6, C8,
| Module for C6, C8,
- .C10LMO
- Module for C6, C8,
| Module for C6, C8,
- .C10SPH
- Module for C6, C8,
| Module for C6, C8,
- .C10xxx
- Module for C6, C8,
- .C2DIIS
- *SCF INPUT
| *SCF INPUT
- *C6
- no title
- .C6ATM
- Module for C6, C8,
| Module for C6, C8,
- .C6LMO
- Module for C6, C8,
| Module for C6, C8,
- .C6SPH
- Module for C6, C8,
| Module for C6, C8,
| Module for C6, C8,
| Module for C6, C8,
- .C6xxx
- Module for C6, C8,
- .C8ATM
- Module for C6, C8,
| Module for C6, C8,
| Module for C6, C8,
- .C8LMO
- Module for C6, C8,
| Module for C6, C8,
| Module for C6, C8,
- .C8SPH
- Module for C6, C8,
| Module for C6, C8,
| Module for C6, C8,
- CONFIGURATION INTERACTION
- RESPONSE
- Directives for evaluation of
- CAMB3LYP
- Combined functionals
- .CANONI
- *PRINT LEVELS
- canonical orbital
- *PRINT LEVELS
| *SCF INPUT
- .CARMOM
- General: **INTEGRALS
| General: **INTEGRALS
- .CARTES
- Equilibrium geometries
| General: *OPTIMIZE
| General: *OPTIMIZE
- Cartesian basis function
- General MOLECULE input
- Cartesian coordinate input
- MOLECULE input style
| MOLECULE input style
| MOLECULE input style
| Cartesian geometry input
- Cartesian coordinates
- The MOLECULE input file
| Equilibrium geometries
| Vibrational frequencies
| Vibrational Raman Optical Activity
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- .CAS SPACE
- *CONFIGURATION INPUT
- CASSCF
- A CASSCF geometry optimization
| Getting the wave function
| An input example for
| Wave function input examples
| Wave function input examples
| *CONFIGURATION INPUT
- Cauchy moments
- Linear response functions: *CCLR
- .CAVITY
- General considerations
| Input description
| Input description
| *SOLVENT
- origin
- One-electron integrals: *ONEINT
- radius
- *SOLVENT
- .CAVORG
- One-electron integrals: *ONEINT
| General: **PROPERTIES
- .CC
- Getting the wave function
| Static and frequency dependent
| Calculation of magnetic properties
| Magnetizabilities
| Nuclear shielding constants
| Rotational g tensor
| Nuclear spin-rotation constants
| Indirect nuclear spin-spin coupling
| Electronic circular dichroism (ECD)
| Linear response
| Input description
| General input to DALTON
| General input to DALTON
| Numerical differentiation : **NMDDRV
| **WAVE FUNCTIONS
| **WAVE FUNCTIONS
| General: **RESPONSE
| Coupled-cluster calculations, CC
- *CC INPUT
- Static and frequency dependent
| Calculation of magnetic properties
| Magnetizabilities
| Nuclear shielding constants
| Rotational g tensor
| Nuclear spin-rotation constants
| Indirect nuclear spin-spin coupling
| Electronic circular dichroism (ECD)
| Input description
| Main input groups in
| General: **RESPONSE
| Coupled-cluster calculations, CC
| no title
- .CC ONLY
- **WAVE FUNCTIONS
- .CC(2)
- General input for CC:
- .CC(3)
- General input for CC:
- .CC(T)
- Multiple model energy calculations
| General input for CC:
- .CC2
- Coupled-cluster calculations, CC
| General input for CC:
| General input for CC:
- .CC2PIC
- Calculation of excitation energies:
- .CC3
- Coupled-cluster calculations, CC
| General input for CC:
| General input for CC:
- *CCCR
- no title
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
- .CCD
- Coupled-cluster calculations, CC
| General input for CC:
| General input for CC:
- *CCEXCI
- no title
| Calculation of excitation energies:
| Ground state-excited state transition
| Ground state-excited state transition
| Ground state-excited state two-photon
| Ground state-excited state two-photon
| Ground state-excited state three-photon
| Ground state-excited state three-photon
| Magnetic circular dichroism: *CCMCD
| Magnetic circular dichroism: *CCMCD
| Magnetic circular dichroism: *CCMCD
| Transition moments between two
| Excited-state first-order properties: *CCEXGR
- *CCEXGR
- no title
| Excited-state first-order properties: *CCEXGR
- *CCEXLR
- no title
| Excited state linear response
| Excited state linear response
- *CCFOP
- no title
| Ground state first-order properties:
| Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- *CCGR
- no title
- *CCLR
- no title
| Linear response functions: *CCLR
- *CCLRSD
- Excitation energies and oscillator
| no title
| Ground state-excited state transition
| Ground state-excited state transition
- *CCMCD
- no title
| Magnetic circular dichroism: *CCMCD
| Magnetic circular dichroism: *CCMCD
- *CCQR
- no title
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
- *CCQR2R
- no title
| Transition moments between two
- .CCR(3)
- General input for CC:
- .CCS
- Coupled-cluster calculations, CC
| General input for CC:
| General input for CC:
| General input for CC:
- .CCSD
- Multiple model energy calculations
| Coupled-cluster calculations, CC
| General input for CC:
| General input for CC:
- CCSD(T)
- Coupled-cluster calculations, CC
| General input for CC:
- .CCSDPI
- Calculation of excitation energies:
- .CCSPIC
- Calculation of excitation energies:
- .CCSTST
- General input for CC:
- *CCTM
- no title
- *CCTPA
- no title
| Ground state-excited state two-photon
- center of mass
- Nuclear shielding constants
| Rotational g tensor
| Vibrational Raman Optical Activity
| One-electron integrals: *ONEINT
- center of mass function
- General: *READIN
- .CFREQ
- Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Cubic response calculation: *CUBIC
| Cubic response calculation of
- charge of atom
- Cartesian geometry input
| Z-matrix input
- charge of molecule
- General MOLECULE input
| *SCF INPUT
- .CI
- Getting the wave function
| Geometry optimization using non-variational
| Geometry optimization: *WALK
| **WAVE FUNCTIONS
| **WAVE FUNCTIONS
| *CI INPUT
| *CONFIGURATION INPUT
| *CONFIGURATION INPUT
| *SCF INPUT
| Directives for evaluation of
- RESPONSE
- Directives for evaluation of
- Singles
- General input for CC:
- *CI INPUT
- Main input groups in
| no title
- .CI PHP MATRIX
- *OPTIMIZATION
- *CI VECTOR
- Main input groups in
| no title
| *OPTIMIZATION
- .CIDENSITY
- *CI INPUT
- .CINO
- *CI INPUT
- .CIROOTS
- *CI INPUT
| *CI INPUT
- .CIS
- General input for CC:
| General input for CC:
- .CM FUN
- General: *READIN
| General: *READIN
- .CM-1
- General: **INTEGRALS
- .CM-2
- General: **INTEGRALS
- .CMBMOD
- General: *OPTIMIZE
- .CMOMAX
- *ORBITAL INPUT
- .COARSE
- *DFT INPUT
- comments
- General structure of the
- .COMPAR
- Translational and rotational invariance:
- .CONDIT
- General: *OPTIMIZE
- configuration
- start
- *CI VECTOR
- *CONFIGURATION INPUT
- Main input groups in
| no title
| *OPTIMIZATION
| *SCF INPUT
| *SCF INPUT
- Configuration Interaction
- Getting the wave function
| Geometry optimization using non-variational
| Geometry optimization: *WALK
| **WAVE FUNCTIONS
| *CI INPUT
| *CONFIGURATION INPUT
| *CONFIGURATION INPUT
| *SCF INPUT
- Singles
- General input for CC:
- configuration state function
- Wave function input examples
| *OPTIMIZATION
| *OPTIMIZATION
- configure script
- Installing the program using
- .CONSTRAINT
- General: *OPTIMIZE
| General: *OPTIMIZE
- Continuous Transformation of the Origin of the Current Density
- Calculation of magnetic properties
- contracted basis function
- Cartesian geometry input
- contraction coefficient
- Cartesian geometry input
- convergence
- geometry
- Potential energy surfaces
- geometry, criteria
- Equilibrium geometries
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- geometry, max iterations
- General input to DALTON
- threshold
- An input example for
| How to restart a
| Vibrational Raman Optical Activity
- wave function
- Getting the wave function
- coordinate system
- Equilibrium geometries
- Cartesian coordinates
- Equilibrium geometries
| General: *OPTIMIZE
- delocalized internal coordinates
- General: *OPTIMIZE
- redundant internal coordinates
- Equilibrium geometries
| Equilibrium geometries
| General: *OPTIMIZE
| General: *OPTIMIZE
- core hole
- Wave function input examples
| Wave function input examples
| *OPTIMIZATION
| *OPTIMIZATION
| *SCF INPUT
| *SCF INPUT
| *SCF INPUT
| *SCF INPUT
- .COREHOLE
- *OPTIMIZATION
| *OPTIMIZATION
| *OPTIMIZATION
| *SCF INPUT
| *SCF INPUT
| *SCF INPUT
| *SCF INPUT
| *SCF INPUT
- .CORERELAX
- Wave function input examples
| *OPTIMIZATION
| *OPTIMIZATION
| *OPTIMIZATION
| *SCF INPUT
- correctness
- Reporting bugs and user
- correlating orbitals
- *MP2 INPUT
- correlation-consistent basis set
- Using basis set libraries
| The basis sets supplied
| The basis sets supplied
- cosine integral
- General: **INTEGRALS
- Cotton-Mouton
- The first calculation with
- Coupled Cluster
- Getting the wave function
| **WAVE FUNCTIONS
| Coupled-cluster calculations, CC
- cubic response
- Cubic response functions: *CCCR
- Doubles
- General input for CC:
- linear response
- Linear response functions: *CCLR
| Excited state linear response
- quadratic response
- Transition moments between two
- Singles
- General input for CC:
- Singles and Doubles
- General input for CC:
- Coupled-Cluster
- General input to DALTON
| Numerical differentiation : **NMDDRV
- .COUPLING NUCLEUS
- Indirect nuclear spin-spin couplings:
- .CPROP
- Quadratic response calculation: *QUADRA
| Cubic response calculation: *CUBIC
| Cubic response calculation of
- Cray
- Hardware/software supported
| Hardware/software supported
- T3D
- Hardware/software supported
- T3E
- Hardware/software supported
- CSF
- Wave function input examples
| *OPTIMIZATION
| *OPTIMIZATION
- .CSPIN
- Quadratic response calculation: *QUADRA
- .CTOCD
- Calculation of magnetic properties
| Magnetizabilities
| Magnetizabilities
| Nuclear shielding constants
| Nuclear shielding constants
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
- CTOCD-DZ
- Calculation of magnetic properties
| Magnetizabilities
| Nuclear shielding constants
| CTOCD-DZ calculations
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
- CTOCD-DZ, CTOCD-DZ diamagnetic magnetizability
- General: **INTEGRALS
- CTOCD-DZ,CTOCD-DZ diamagnetic nuclear shieldings
- General: **INTEGRALS
- *CUBIC
- no title
| no title
| no title
- cubic response
- A parallel cubic response
| General considerations
| Cubic response
| General considerations
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response functions: *CCCR
- double residue
- Cubic response calculation of
- single residue
- Cubic response calculation of
| Cubic response calculation of
- .D1DIAG
- Response calculation: *RESPON
- DARWIN CORRECTION
- General: **PROPERTIES
| General: **PROPERTIES
- dalton shell script
- The first calculation with
- DALTON.INP
- The first calculation with
- DALTON.IRC
- Intrinsic reaction coordinates
- DALTON.TRJ
- Doing a dynamical walk
| Doing a dynamical walk
- damping
- *STEP CONTROL
| *STEP CONTROL
- .DAMPING FACTOR
- *STEP CONTROL
- .DARWIN
- General: **INTEGRALS
- Darwin integral
- General: **INTEGRALS
- Darwin term
- one-electron
- Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- two-electron
- Ground state first-order properties:
- Davidson algorithm
- *OPTIMIZATION
| *OPTIMIZATION
- .DC-KERR
- Cubic response calculation: *CUBIC
- dc-Kerr effect
- Cubic response functions: *CCCR
- .DC-SHG
- Cubic response calculation: *CUBIC
- .DCCR12
- General: **INTEGRALS
- .DCKERR
- Cubic response functions: *CCCR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
- .DEBUG
- Parallel calculations : *PARALLEL
| General input for CC:
- DEC-Alpha
- Hardware/software supported
- .DECREMENT FACTOR
- *STEP CONTROL
- define
- New versions, patches
- degenerate four wave mixing
- Cubic response functions: *CCCR
- .DEGREE
- Parallel calculations : *PARALLEL
- .DELAO
- Integral sorting: *SORINT
- .DELETE
- *ORBITAL INPUT
- delete orbitals
- *ORBITAL INPUT
- .DELINT
- General: *OPTIMIZE
- delocalized internal coordinates
- General: *OPTIMIZE
- Density Functional Theory
- Getting the wave function
| Direct methods
| General input to DALTON
- Density-Functional Theory
- General input to DALTON
- depolarization ratio
- Raman intensities
| Vibrational Raman Optical Activity
- .DERHAM
- General: **INTEGRALS
- .DEROVL
- General: **INTEGRALS
- .DETERMINANTS
- *CI VECTOR
| *CI VECTOR
| *OPTIMIZATION
| *OPTIMIZATION
| *OPTIMIZATION
| *OPTIMIZATION
- .DFP
- General: *OPTIMIZE
- DFP update
- General: *OPTIMIZE
- .DFREQ
- Cubic response calculation: *CUBIC
- .DFT
- Getting the wave function
| Wave function input examples
| Wave function input examples
| Direct methods
| General input to DALTON
| General input to DALTON
| **WAVE FUNCTIONS
| **WAVE FUNCTIONS
| *SCF INPUT
| *SCF INPUT
- *DFT INPUT
- Main input groups in
| no title
- .DFTELS
- *DFT INPUT
- .DFTTHR
- *DFT INPUT
- DFWM
- Cubic response functions: *CCCR
- .DFWMFR
- Cubic response functions: *CCCR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
- diamagnetic magnetizability
- General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
- diamagnetic nuclear shielding
- General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
- diamagnetic spin-orbit
- General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| One-electron expectation values: *EXPECT
| One-electron expectation values: *EXPECT
| One-electron expectation values: *EXPECT
| Indirect nuclear spin-spin couplings:
- .DIASUS
- General: **INTEGRALS
| One-electron expectation values: *EXPECT
- .DIELECTRIC CONSTANT
- Input description
| Input description
| *SOLVENT
| *SOLVENT
| *SOLVENT
| *SOLVENT
| *SOLVENT
| *SOLVENT
- dielectric medium
- General considerations
| Input description
| Input description
| One-electron integrals: *ONEINT
- .DIHEDR
- Geometry analysis: *GEOANA
- dihedral angle
- Geometry analysis: *GEOANA
| Geometry analysis: *GEOANA
- DIIS
- Wave function input examples
| Wave function input examples
| *SCF INPUT
| *SCF INPUT
- error vectors, max
- *SCF INPUT
- max iterations
- *SCF INPUT
- *DIPCTL
- Vibrational Circular Dichroism calculations
- .DIPGRA
- Infrared (IR) intensities
| General: **INTEGRALS
| General: **PROPERTIES
| General: **PROPERTIES
- .DIPLEN
- General: **INTEGRALS
| General: **RESPONSE
| Linear response calculation: *LINEAR
| Linear response excitation energies
| Linear response excitation energies
| Linear response excitation energies
| Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
| Module for C6, C8,
| Ground state-excited state two-photon
| Ground state-excited state two-photon
| Ground state-excited state two-photon
- .DIPLNX
- Quadratic response calculation of
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
- .DIPLNX/Y/Z
- Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation: *QUADRA
| Module for C6, C8,
- .DIPLNY
- Quadratic response calculation of
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
- .DIPLNZ
- Quadratic response calculation of
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
- .DIPMAG
- Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation of
| Module for C6, C8,
- .DIPMGX/Y/Z
- Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation of
| Module for C6, C8,
- .DIPMOM
- Ground state first-order properties:
- .DIPOLE
- Linear response functions: *CCLR
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
| Ground state-excited state transition
| Ground state-excited state three-photon
| Transition moments between two
| Excited-state first-order properties: *CCEXGR
| Excited state linear response
- dipole gradient
- A CASSCF geometry optimization
| Equilibrium geometries
| Infrared (IR) intensities
| Dipole-gradient based population analysis
| Dipole moment and dipole
| Dipole moment and dipole
| Dipole moment and dipole
| Dipole moment and dipole
| Dipole moment and dipole
| Dipole moment and dipole
- dipole length
- General: **INTEGRALS
| Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
| Cubic response calculation: *CUBIC
| Cubic response calculation: *CUBIC
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
| Module for C6, C8,
| Module for C6, C8,
- dipole length integral
- Input description
- dipole moment
- Electric properties
| Dipole moment
| General considerations
| Input description
| Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- dipole origin
- General: **INTEGRALS
- dipole polarizability
- Linear response functions: *CCLR
| Linear response functions: *CCLR
| Linear response functions: *CCLR
- dipole strength
- Calculation of excitation energies:
- dipole velocity
- General: **INTEGRALS
| Quadratic response calculation of
| Quadratic response calculation of
| Module for C6, C8,
| Module for C6, C8,
- .DIPORG
- General: **INTEGRALS
| General: **PROPERTIES
- .DIPSTR
- Electronic circular dichroism (ECD)
| Calculation of excitation energies:
- .DIPVEL
- General: **INTEGRALS
| General: **RESPONSE
| Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation of
| Module for C6, C8,
| Ground state-excited state transition
| Ground state-excited state two-photon
| Ground state-excited state two-photon
| Transition moments between two
- .DIPVLX/Y/Z
- Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation of
| Module for C6, C8,
- .DIRECT
- Direct methods
| General input to DALTON
- direct calculation
- Equilibrium geometries
| Direct and parallel calculations
| Direct methods
| General input to DALTON
- .DIRTST
- Two-electron contributions: *TWOEXP
- .DISKH2
- *CI INPUT
- .DISPCF
- Linear response functions: *CCLR
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
- dispersion coefficients
- Linear response functions: *CCLR
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
- .DISPLA
- Geometry optimization using non-variational
| Raman intensities
| Vibrational Raman Optical Activity
| General: *OPTIMIZE
| Geometry optimization: *WALK
| Geometry optimization: *WALK
- .DISPLACEMENT
- Numerical differentiation : **NMDDRV
- displacement of atom
- Geometry optimization: *WALK
- .DISTRI
- Two-electron integrals using ERI:
- .DISTST
- Two-electron integrals using ERI:
- .DNS-KE
- General: **INTEGRALS
- .DOERIP
- Two-electron integrals using ERI:
- .DONEXT
- Response calculation: *RESPON
- .DORDR
- Numerical differentiation : **NMDDRV
- .DOUBLE
- Quadratic response
| Cubic response calculation of
- .DOUBLE RESIDUE
- Quadratic response
| Cubic response
| no title
| Quadratic response calculation of
| no title
| Cubic response calculation of
- cubic response
- Cubic response calculation of
- quadratic response
- Quadratic response calculation of
- .DOUBLY OCCUPIED
- Wave function input examples
| *SCF INPUT
- Douglas-Kroll
- Relativistic Effects
- .DOUGLAS-KROLL
- General input to DALTON
- .DPROP
- Cubic response calculation: *CUBIC
- .DPTOVL
- General: **INTEGRALS
- .DPTPOT
- General: **INTEGRALS
- .DPTPXP
- General: **INTEGRALS
- .DRYRUN
- Numerical differentiation : **NMDDRV
- .DSO
- General: **INTEGRALS
| General: **INTEGRALS
- .DSO-KE
- General: **INTEGRALS
- .DSUSLH
- General: **INTEGRALS
- .DSUSLL
- General: **INTEGRALS
- .DSUSNL
- General: **INTEGRALS
- .DSUTST
- General: **INTEGRALS
- .DYNAMI
- Doing a dynamical walk
| Geometry optimization: *WALK
- dynamical correlation
- A RASSCF calculation of
- dynamics
- The first calculation with
| Potential energy surfaces
| Intrinsic reaction coordinates
| Intrinsic reaction coordinates
| Doing a dynamical walk
| General input to DALTON
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| General: **PROPERTIES
- .E0SKIP
- General input for CC:
- .E3TEST
- Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Quadratic response calculation of
- .ECC
- Electronic g-tensors: .G-TENSOR
- .ECD
- Calculation of magnetic properties
| Calculation of optical and
| Electronic circular dichroism (ECD)
| Electronic circular dichroism (ECD)
| Cartesian geometry input
| General: **PROPERTIES
| General: **PROPERTIES
| Calculation of excitation energies:
| Calculation of excitation energies:
- .ECKART
- Geometry optimization: *WALK
- ECP
- Relativistic Effects
- Effective core potentials
- Relativistic Effects
| Cartesian geometry input
- effective geometries
- Effective geometries
| Vibrational analysis: *VIBANA
- .EFFECTIVE GEOMETRY
- Vibrational averaging of molecular
- EFG
- Electric properties
| Quadrupole moment
| Nuclear quadrupole coupling constants
- .EFGCAR
- General: **INTEGRALS
| General: **INTEGRALS
- .EFGSPH
- General: **INTEGRALS
- .EIGEN
- Level-shifted mode-following
| Geometry optimization: *WALK
- eigenvector
- General: *OPTIMIZE
| Geometry optimization: *WALK
- electric dipole
- General: **INTEGRALS
| General: **INTEGRALS
| Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- electric field
- at nucleus
- One-electron expectation values: *EXPECT
- external
- Input description
| General: **INTEGRALS
| General: **INTEGRALS
- gradient
- Electric properties
| Quadrupole moment
| Nuclear quadrupole coupling constants
| General: **INTEGRALS
| General: **INTEGRALS
| One-electron expectation values: *EXPECT
| Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- induced Kerr
- Cubic response calculation: *CUBIC
- induced SHG
- Cubic response calculation: *CUBIC
- electric field at nucleus
- General: **INTEGRALS
- electric quadrupole
- Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- electron hole
- *CONFIGURATION INPUT
- electronic excitation
- SOPPA and SOPPA(CCSD) calculations
- electronic circular dichroism
- Calculation of magnetic properties
| Calculation of optical and
| Electronic circular dichroism (ECD)
| Calculation of excitation energies:
- electronic excitation
- Electronic circular dichroism (ECD)
| Electronic circular dichroism (ECD)
| Linear response
| Linear response
| Input description
| Input description
| Calculation of excitation energies:
| Calculation of excitation energies:
- .ELECTRONS
- *CONFIGURATION INPUT
| *SCF INPUT
- electrons in molecule
- *SCF INPUT
- .ELFGRA
- One-electron expectation values: *EXPECT
- .ELGDIA
- General: **INTEGRALS
- .ELGDIL
- General: **INTEGRALS
- EMSL basis set library service
- MOLECULE input style
- *END OF
- General structure of the
| General
| no title
| End of input: *END
| no title
- .ENERGY
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- energy change
- General: *OPTIMIZE
- EOPE
- Quadratic response functions: *CCQR
- .EOPEFR
- Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
- equation of motion
- Geometry optimization: *WALK
- equilibrium structure
- Potential energy surfaces
- *ER2INT
- no title
| Two-electron integrals using ERI:
- error print level
- General input to DALTON
- ESHG
- Cubic response functions: *CCCR
| Cubic response functions: *CCCR
- .ESHGFR
- Cubic response functions: *CCCR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
- *ESR
- Hyperfine Coupling Tensors
| Electronic g-tensors
| Zero field splitting
| no title
| Electron Spin Resonance: *ESR
- ethane
- Transition states following a
- .EXACTDIAGONAL
- *OPTIMIZATION
- *EXCITA
- Electronic circular dichroism (ECD)
| Electronic circular dichroism (ECD)
| General: **PROPERTIES
| General: **PROPERTIES
- excitation energy
- Calculation of excitation energies:
| Calculation of excitation energies:
- Coupled Cluster
- Calculation of excitation energies:
- second order moment
- Quadratic response calculation of
- excited state
- Wave function input examples
| Wave function input examples
| Quadratic response
| Cubic response
| *OPTIMIZATION
- Coupled Cluster
- Calculation of excitation energies:
- geometry optimization
- Equilibrium geometries
- linear response
- Excited state linear response
- polarizability
- Cubic response calculation of
- second order moment
- Quadratic response calculation of
- .EXMTES
- Quadratic response calculation of
- *EXPECT
- Magnetizabilities
| Indirect nuclear spin-spin coupling
- expectation values
- Ground state first-order properties:
- excited state
- Coupled Cluster
- Excited-state first-order properties: *CCEXGR
- .EXPFCK
- General: **PROPERTIES
- .EXPGRA
- General: **PROPERTIES
- .EXPIKR
- General: **INTEGRALS
- external field
- General input for CC:
- .EXTPRI
- Two-electron integrals using ERI:
- .F1SKIP
- General input for CC:
- .F2SKIP
- General input for CC:
- FERMI CONTACT
- General: **PROPERTIES
- .FC
- General: **INTEGRALS
- .FC MVO
- *SCF INPUT
- .FC-KE
- General: **INTEGRALS
- .FCCALC
- Hyperfine coupling
| Hyperfine coupling
- .FCKPRI
- Right-hand sides for response
- .FCKSKI
- Right-hand sides for response
- .FCKTES
- Right-hand sides for response
- .FERMI
- Linear response calculation: *LINEAR
| Linear response calculation: *LINEAR
- Fermi contact
- Indirect nuclear spin-spin coupling
| Hyperfine Coupling Tensors
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| Indirect nuclear spin-spin couplings:
| Indirect nuclear spin-spin couplings:
| Indirect nuclear spin-spin couplings:
| Response equations for triplet
- .FIELD
- Input description
| General input for CC:
- .FIELD TERM
- *HAMILTONIAN
| *HAMILTONIAN
- .FINAL LEVEL
- *TRANSFORMATION
- final polarization
- *SOLVENT
- .FINDPT
- General: **INTEGRALS
| General: **INTEGRALS
- .FINDRE
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- .FINE
- *DFT INPUT
- finite difference
- Equilibrium geometries
- finite field
- Finite field calculations
| Input description
| *HAMILTONIAN
| General input for CC:
| General input for CC:
- .FIRST
- Two-electron contributions: *TWOEXP
- first hyperpolarizability
- The first calculation with
| Quadratic response
- first-order optimization
- The first calculation with
| Potential energy surfaces
| Equilibrium geometries
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- first-order properties
- Ground state first-order properties:
- excited state
- Coupled Cluster
- Excited-state first-order properties: *CCEXGR
- .FLAGS
- **WAVE FUNCTIONS
- fluoromethane
- Vibrational Raman Optical Activity
- .FNAC
- Calculation of excitation energies:
- .FOCK ITERATIONS
- *SCF INPUT
- .FOCKDIAGONAL
- *OPTIMIZATION
- .FOCKONLY
- *OPTIMIZATION
- .FORM18
- Transfer of molecular orbitals
- formaldehyde
- Doing a dynamical walk
| Doing a dynamical walk
- FORTRAN 77
- Hardware/software supported
- fourth-order properties
- Cubic response functions: *CCCR
| Cubic response functions: *CCCR
- .FRAGME
- Doing a dynamical walk
| Geometry optimization: *WALK
- .FREEZE
- *ORBITAL INPUT
| General input for CC:
| Ground state first-order properties:
- .FREQ
- Excited state linear response
- .FREQUE
- Static and frequency dependent
| Linear response calculation: *ABALNR
| Linear response calculation: *LINEAR
| Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
| Module for C6, C8,
| Linear response functions: *CCLR
- frequency
- Quadratic response
| Linear response calculation: *ABALNR
| Linear response calculation: *ABALNR
| Quadratic response calculation of
| Module for C6, C8,
- cubic response
- Cubic response calculation: *CUBIC
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
- cubic response single residue
- Cubic response calculation of
- quadratic response
- Quadratic response calculation: *QUADRA
- .FROEXP
- General input for CC:
- .FROIMP
- General input for CC:
| Ground state first-order properties:
- .FROZEN
- Input description
| *NEVPT2 INPUT
- frozen core
- Wave function input examples
| Wave function input examples
- frozen core hole
- *OPTIMIZATION
| *OPTIMIZATION
| *SCF INPUT
- .FROZEN CORE ORBITALS
- *OPTIMIZATION
| *SCF INPUT
- frozen orbitals
- *ORBITAL INPUT
- MCSCF
- *OPTIMIZATION
- .FRSKIP
- General input for CC:
- .FSTTES
- Right-hand sides for response
- .G-TENSOR
- Electronic g-tensors
| Electronic g-tensors
| Electronic g-tensors
| no title
| Electronic g-tensors: .G-TENSOR
- gauge origin
- Nuclear shielding constants
| Calculation of optical and
| Vibrational Circular Dichroism calculations
| Vibrational Circular Dichroism calculations
| Vibrational Raman Optical Activity
| General: **INTEGRALS
| General: **INTEGRALS
- center of mass
- Magnetizabilities
- gauge origin independence
- CTOCD
- Calculation of magnetic properties
- London orbitals
- Calculation of magnetic properties
| Magnetizabilities
- .GAUGEO
- Vibrational Raman Optical Activity
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
- Gaussian quadrature
- General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| One-electron expectation values: *EXPECT
- .GC1
- Electronic g-tensors: .G-TENSOR
- .GC2
- Electronic g-tensors: .G-TENSOR
- .GDHAM
- Right-hand sides for response
- .GDIIS
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- .GDYPRI
- Right-hand sides for response
- .GDYSKI
- Right-hand sides for response
- .GENCON
- Two-electron integrals using ERI:
- general frequency mixing
- Cubic response functions: *CCCR
- *GEOANA
- Equilibrium geometries
| Vibrational Circular Dichroism calculations
| General: *OPTIMIZE
| no title
- geometrical DIIS
- General: *OPTIMIZE
- geometry
- bond angle
- Geometry analysis: *GEOANA
| Geometry analysis: *GEOANA
- bond distance
- Geometry analysis: *GEOANA
- Cartesian coordinate input
- MOLECULE input style
- dihedral angle
- Geometry analysis: *GEOANA
| Geometry analysis: *GEOANA
- visualizing
- General: *OPTIMIZE
- Z-matrix input
- MOLECULE input style
| Z-matrix input
- geometry iteration
- Intrinsic reaction coordinates
| Doing a dynamical walk
| Raman intensities
| General: *OPTIMIZE
- geometry iterations
- max
- General input to DALTON
- geometry optimization
- A CASSCF geometry optimization
| General structure of the
| Potential energy surfaces
| Geometry optimization
| General input to DALTON
| General input to DALTON
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: **PROPERTIES
- coordinate system
- Equilibrium geometries
- equilibrium geometry
- Equilibrium geometries
- first-order
- Potential energy surfaces
| Equilibrium geometries
| General: *OPTIMIZE
| General: *OPTIMIZE
- iterations
- General: *OPTIMIZE
- line search
- General: *OPTIMIZE
- max number of iterations
- General input to DALTON
- mode following
- General: *OPTIMIZE
- preoptimization
- Equilibrium geometries
| Equilibrium geometries
- rejected step
- General: *OPTIMIZE
- second-order
- Potential energy surfaces
| Equilibrium geometries
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- solvation
- Geometry optimization
- symmetry breaking
- Equilibrium geometries
| General: *OPTIMIZE
- transition state
- Potential energy surfaces
| Transition states using the
| General: *OPTIMIZE
- trust region
- Equilibrium geometries
- geometry walk
- Potential energy surfaces
| General input to DALTON
| General input to DALTON
- *GETSGY
- Equilibrium geometries
| Magnetizabilities
| Indirect nuclear spin-spin coupling
| Vibrational Circular Dichroism calculations
| Electronic circular dichroism (ECD)
| no title
- GGAKey
- Combined functionals
- .GOOD RATIO
- *STEP CONTROL
- .GRADIE
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- gradient
- Nuclear contributions: *NUCREP
| One-electron integrals: *ONEINT
| One-electron integrals: *ONEINT
| One-electron integrals: *ONEINT
| One-electron integrals: *ONEINT
| One-electron integrals: *ONEINT
| One-electron integrals: *ONEINT
| Two-electron contributions: *TWOEXP
| Coupled-cluster calculations, CC
- gradient extremal
- Potential energy surfaces
| Transition states using the
| Transition states following a
| Transition states following a
| Level-shifted mode-following
| Geometry optimization: *WALK
| Geometry optimization: *WALK
- .GRAM-SCHMIDT ORTHONORMALIZATION
- *ORBITAL INPUT
- .GRDEXT
- Transition states following a
| Geometry optimization: *WALK
- .GRDINI
- General: *OPTIMIZE
- .GRDZER
- Two-electron integrals using ERI:
- .GRID
- Module for C6, C8,
- .GRID TYPE
- *DFT INPUT
- .GROSSALL
- *POPULATION ANALYSIS
- .GROSSMO
- *POPULATION ANALYSIS
- .GSLEGN
- Module for C6, C8,
- Hückel
- Wave function input examples
| Wave function input examples
| *SCF INPUT
| *SCF INPUT
- .H1VIRT
- *SCF INPUT
- HESSIAN
- General: **PROPERTIES
| General: **PROPERTIES
| Vibrational analysis: *VIBANA
- .HALFFR
- Ground state-excited state two-photon
| Ground state-excited state two-photon
| Excited state linear response
| Excited state linear response
| Excited state linear response
- *HAMILTONIAN
- Input description
| Main input groups in
| no title
| General input for CC:
- hardware/software support
- Hardware/software supported
- .HARM-P
- Vibrational averaging of molecular
| Vibrational averaging of molecular
| Vibrational averaging of molecular
- .HARMON
- Geometry optimization: *WALK
- .HARMONIC FORCE FIELD
- Numerical differentiation : **NMDDRV
- Hartree-Fock
- Getting the wave function
| Wave function input examples
| Wave function input examples
| Direct methods
| General considerations
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General MOLECULE input
| **WAVE FUNCTIONS
| *SCF INPUT
| *SCF INPUT
| *SCF INPUT
| Calculation of excitation energies:
- Hartree-Fock occupation
- A parallel cubic response
| Wave function input examples
| General MOLECULE input
| General MOLECULE input
| *SCF INPUT
| *SCF INPUT
- .HBDO
- General: **INTEGRALS
- .HDO
- General: **INTEGRALS
- .HDOBR
- General: **INTEGRALS
| General: **INTEGRALS
- .HDOBRT
- General: **INTEGRALS
- .HELLMA
- General: *OPTIMIZE
| General: **PROPERTIES
- .HERDIR
- General input for CC:
- .HESFIL
- Vibrational Raman Optical Activity
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| Vibrational analysis: *VIBANA
| Vibrational analysis: *VIBANA
| Vibrational analysis: *VIBANA
- .HESPUN
- The first calculation with
| Vibrational analysis: *VIBANA
| Vibrational analysis: *VIBANA
- Hessian
- The first calculation with
| Equilibrium geometries
| Transition states using the
| Level-shifted mode-following
| Vibrational frequencies
| Raman intensities
| Vibrational Circular Dichroism calculations
| Vibrational Raman Optical Activity
| General input to DALTON
| General input to DALTON
| Geometry optimization: *WALK
| Nuclear contributions: *NUCREP
| One-electron integrals: *ONEINT
| One-electron integrals: *ONEINT
| One-electron integrals: *ONEINT
| One-electron integrals: *ONEINT
| One-electron integrals: *ONEINT
| One-electron integrals: *ONEINT
| Two-electron contributions: *TWOEXP
| Vibrational analysis: *VIBANA
| A1: FChk2HES
- diagonal
- General: *OPTIMIZE
- eigenvalue
- Transition states following a
| Level-shifted mode-following
- index
- Transition states following a
| Level-shifted mode-following
| General: *OPTIMIZE
| General: *OPTIMIZE
| Geometry optimization: *WALK
- initial
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- model
- General: *OPTIMIZE
- reinitialization
- General: *OPTIMIZE
| General: *OPTIMIZE
- Hessian update
- General: *OPTIMIZE
| General: *OPTIMIZE
- BFGS
- Equilibrium geometries
| Equilibrium geometries
| General: *OPTIMIZE
| General: *OPTIMIZE
- Bofill's update
- Transition states using first-order
| General: *OPTIMIZE
| General: *OPTIMIZE
- DFP
- General: *OPTIMIZE
- MS
- General: *OPTIMIZE
- PSB
- General: *OPTIMIZE
- rank one
- General: *OPTIMIZE
- SR1
- General: *OPTIMIZE
- .HF
- Getting the wave function
| Wave function input examples
| Wave function input examples
| Direct methods
| General considerations
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General MOLECULE input
| **WAVE FUNCTIONS
| **WAVE FUNCTIONS
| *SCF INPUT
| *SCF INPUT
| *SCF INPUT
| Calculation of excitation energies:
| General: **RESPONSE
| General: **RESPONSE
- open shell
- *SCF INPUT
- HF occupation
- A parallel cubic response
| Wave function input examples
| General MOLECULE input
| General MOLECULE input
| *SCF INPUT
| *SCF INPUT
- .HIRPA
- Second-order polarization propagator approximation:
| General: **RESPONSE
- .HSROHF
- *SCF INPUT
- hydrogen
- Doing a dynamical walk
- hyperfine coupling
- Hyperfine Coupling Tensors
| Hyperfine Coupling Tensors
| General considerations
| Hyperfine coupling
- hypermagnetizability
- CTOCD-DZ calculations
- hyperpolarizabilities
- Cubic response functions: *CCCR
- dipole
- Quadratic response functions: *CCQR
- first
- Quadratic response functions: *CCQR
- second
- Cubic response functions: *CCCR
- I/O-problems
- Installing the program using
- IBM-AIX
- Hardware/software supported
- .ICEDIF
- Direct methods
| Parallel methods
| Two-electron integrals using TWOINT:
- .IDRI
- Cubic response calculation: *CUBIC
- .IFTHRS
- Direct methods
| Direct methods
| Parallel methods
| Parallel methods
| Two-electron integrals using TWOINT:
- .IMAGE
- General structure of the
| Transition states using the
| Geometry optimization: *WALK
- image surface
- Potential energy surfaces
| Transition states using the
| Transition states using the
| Transition states using the
| Intrinsic reaction coordinates
| Geometry optimization: *WALK
- .IMSKIP
- General input for CC:
- inactive orbital
- *CONFIGURATION INPUT
| *SCF INPUT
- .INACTIVE ORBITALS
- *CONFIGURATION INPUT
- .INCREMENT FACTOR
- *STEP CONTROL
- .INDEX
- Transition states following a
| Level-shifted mode-following
| Level-shifted mode-following
| Geometry optimization: *WALK
- .INERSFINAL
- Wave function input examples
| Non-equilibrium solvation
| *SOLVENT
| *SOLVENT
| *SOLVENT
- .INERSINITIAL
- Wave function input examples
| Non-equilibrium solvation
| *SOLVENT
| *SOLVENT
| *SOLVENT
- inertial polarization
- *SOLVENT
- .INIMOD
- Transition states using first-order
| General: *OPTIMIZE
| General: *OPTIMIZE
- .INIRED
- General: *OPTIMIZE
| General: *OPTIMIZE
- .INITEV
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- .INITHE
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- initial Hessian
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- .INPTES
- General input to DALTON
| General: **INTEGRALS
| General: **PROPERTIES
- .INPTEST
- General: **RESPONSE
- input card
- General structure of the
- install directory
- Installing the program using
- INSTALL_WRKMEM
- Memory requirements
- installation
- basis set library
- Installing the program using
- install directory
- Installing the program using
- Makefile
- Installing the program using
- Makefile.config
- Installing the program using
- memory
- Installing the program using
- scratch space
- Installing the program using
- supported platforms
- Installing the program using
- test suite
- Running the DALTON test
- troubleshooting
- Running the DALTON test
- integral direct
- Coupled-cluster calculations, CC
| General input for CC:
- integral label
- General: **INTEGRALS
- integral presorting
- Acknowledgments
- integral screening
- Direct methods
| Parallel methods
| Two-electron integrals using TWOINT:
| Two-electron integrals using TWOINT:
- integral sort
- General input to DALTON
| General: **INTEGRALS
| Integral sorting: *SORINT
- integral transformation
- Acknowledgments
| How to restart a
| *TRANSFORMATION
| *TRANSFORMATION
- .INTEGRALS
- General input to DALTON
- .INTERFACE
- **WAVE FUNCTIONS
| *TRANSFORMATION
- INTGRL
- General MOLECULE input
- .INTPRI
- Two-electron integrals using ERI:
| Calculation of Atomic Axial
| Calculation of excitation energies:
| Right-hand sides for response
| Response equations for triplet
| Two-electron contributions: *TWOEXP
- intrinsic reaction coordinate
- The first calculation with
| Potential energy surfaces
| Intrinsic reaction coordinates
| General input to DALTON
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| Geometry optimization: *WALK
- .INTSKI
- Two-electron integrals using ERI:
| Right-hand sides for response
| Two-electron contributions: *TWOEXP
- .INTSYM
- Integral sorting: *SORINT
- inversion
- General MOLECULE input
- .INVEXP
- Cubic response calculation: *CUBIC
- .IO PRI
- Integral sorting: *SORINT
- .IPRAVE
- *PRINT LEVELS
- .IPRCIX
- *PRINT LEVELS
- .IPRCNO
- *OPTIMIZATION
| *PRINT LEVELS
- .IPRDIA
- *PRINT LEVELS
- .IPRDNS
- *PRINT LEVELS
- .IPREXM
- Quadratic response calculation of
- .IPRFCK
- *PRINT LEVELS
- .IPRKAP
- *PRINT LEVELS
- .IPRSIG
- *PRINT LEVELS
- .IPRSOL
- *PRINT LEVELS
- IR INTENSITY
- General: **PROPERTIES
| General: **PROPERTIES
- IR intensity
- A CASSCF geometry optimization
| Molecular vibrations
| Infrared (IR) intensities
| Vibrational analysis: *VIBANA
- .IRC
- The first calculation with
| Potential energy surfaces
| Intrinsic reaction coordinates
| Intrinsic reaction coordinates
| Intrinsic reaction coordinates
| General input to DALTON
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| Geometry optimization: *WALK
- .ISOTOP
- Vibrational frequencies
| Vibrational analysis: *VIBANA
- .ISOTOPE
- Indirect nuclear spin-spin couplings:
- isotopic constitution
- Transition states following a
| Vibrational frequencies
| Vibrational Raman Optical Activity
- .ISPABC
- Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
- .ISTOCK
- Linear response calculation: *LINEAR
- .ITERAT
- Doing a dynamical walk
| Vibrational Raman Optical Activity
- .ITERATION
- General input to DALTON
- iteration number
- DIIS, max
- *SCF INPUT
- geometry, max
- General input to DALTON
- geometry, start
- General input to DALTON
- MCSCF macro, max
- *OPTIMIZATION
- QCSCF macro, max
- *SCF INPUT
- .KEEP
- Integral sorting: *SORINT
- .KEEPSY
- Geometry optimization: *WALK
| Geometry optimization: *WALK
- Kerr effect, dc
- Cubic response functions: *CCCR
- .KINENE
- General: **INTEGRALS
- kinetic energy
- General: **INTEGRALS
- Kohn-Sham
- **WAVE FUNCTIONS
- KT
- Generic functionals
- KT1
- Combined functionals
- KT2
- Combined functionals
- KT3
- Combined functionals
- .L0SKIP
- General input for CC:
- .L1SKIP
- General input for CC:
- .L2 BC
- Cubic response functions: *CCCR
- .L2 BCD
- Cubic response functions: *CCCR
- .L2SKIP
- General input for CC:
- LONDON ORBITALS
- General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
- LB94
- Generic functionals
- .LESKIP
- General input for CC:
- .LEVEL
- *TRANSFORMATION
- .LIFETIME
- Linear response calculation: *ABALNR
- limits
- Redimensioning DALTON
| Redimensioning DALTON
- CI string types
- Redimensioning DALTON
- max l-quantum number in basis functions
- Redimensioning DALTON
- number of basis function blocks
- Redimensioning DALTON
- number of nuclei
- Redimensioning DALTON
- orbitals
- Redimensioning DALTON
- .LINE S
- General: *OPTIMIZE
- line serach
- General: *OPTIMIZE
- *LINEAR
- General: **PROPERTIES
| General: **RESPONSE
| no title
| Linear response calculation: *LINEAR
| no title
- linear molecule
- Module for C6, C8,
- linear response
- Static and frequency dependent
| Static and frequency dependent
| Static and frequency dependent
| General considerations
| Linear response
| General considerations
| Linear response calculation: *ABALNR
| Linear response calculation: *ABALNR
| Linear response calculation: *LINRES
| Linear response calculation: *LINEAR
| Quadratic response calculation of
| Quadratic response calculation of
| Linear response functions: *CCLR
| Calculation of excitation energies:
- Coupled Cluster
- Ground state-excited state transition
- excited states
- Excited state linear response
- single residue
- Linear response excitation energies
- *LINRES
- Magnetizabilities
| Indirect nuclear spin-spin coupling
| Vibrational Circular Dichroism calculations
- Linux
- Hardware/software supported
- .LISKIP
- General input for CC:
- .LOCALIZATION
- *ORBITAL INPUT
- locally dense basis set
- Using basis set libraries
- London orbitals
- Magnetizabilities
| Nuclear shielding constants
| Rotational g tensor
| Calculation of optical and
| Vibrational Circular Dichroism calculations
| Electronic circular dichroism (ECD)
| Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| One-electron expectation values: *EXPECT
| One-electron expectation values: *EXPECT
| Coupled-cluster calculations, CC
- .LONMOM
- General: **INTEGRALS
| General: **INTEGRALS
- LYP
- Generic functionals
- .M-BFGS
- General: *OPTIMIZE
| General: *OPTIMIZE
- .M-PSB
- General: *OPTIMIZE
- .M1SKIP
- General input for CC:
- Møller-Plesset
- second-order
- General input to DALTON
- Møller-Plesset
- second-order
- Geometry optimization: *WALK
- Møller-Plesset
- second-order
- Getting the wave function
- Møller-Plesset
- second-order
- Wave function input examples
- Møller-Plesset
- second-order
- Wave function input examples
- Møller-Plesset
- second-order
- Wave function input examples
- Møller-Plesset
- second-order
- General MOLECULE input
- Møller-Plesset
- second-order
- **WAVE FUNCTIONS
- Møller-Plesset
- second-order
- *MP2 INPUT
- Møller-Plesset
- second-order
- *SCF INPUT
- Møller-Plesset
- second-order
- *SCF INPUT
- MØLLER-PLESSET
- SECOND-ORDER
- General input for CC:
- MacOSX
- Hardware/software supported
| Hardware/software supported
| Installing the program using
- .MAGMOM
- General: **INTEGRALS
| General: **INTEGRALS
- .MAGNET
- Magnetizabilities
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
- magnetic circular dichroism
- Quadratic response calculation of
| Magnetic circular dichroism: *CCMCD
- magnetic field
- General: **INTEGRALS
| General: **INTEGRALS
- magnetic moment
- Indirect nuclear spin-spin coupling
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
- magnetic properties
- Coupled-cluster calculations, CC
- magnetizability
- A CASSCF geometry optimization
| Quadrupole moment
| Calculation of magnetic properties
| Magnetizabilities
| CTOCD-DZ calculations
| Input description
| General considerations
| SOPPA and SOPPA(CCSD) calculations
| One-electron expectation values: *EXPECT
| Linear response calculation: *LINRES
- magnetizability polarizability
- The first calculation with
| A3: ODCPROG
- mailing list
- General description of the
| New versions, patches
| Reporting bugs and user
- Makefile
- Installing the program using
- Makefile.config
- Installing the program using
| Installing the program using
| Installing the program using
- .MANUAL
- Numerical differentiation : **NMDDRV
- .MARGIN
- Calculation of excitation energies:
- mass spectrometry
- Calculating relative translational energy
- mass-velocity
- General: **INTEGRALS
- mass-velocity term
- Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- mass-weighted coordinates
- Transition states following a
| Level-shifted mode-following
| Intrinsic reaction coordinates
| Intrinsic reaction coordinates
| Geometry optimization: *WALK
- .MASSES
- Level-shifted mode-following
| Geometry optimization: *WALK
- .MASSVE
- General: **INTEGRALS
- master
- Parallel methods
| Parallel calculations : *PARALLEL
| Parallel calculations : *PARALLEL
- .MAX CI
- *OPTIMIZATION
- .MAX DAMPING
- *STEP CONTROL
- .MAX DIIS ITERATIONS
- *SCF INPUT
- .MAX ERROR VECTORS
- *SCF INPUT
- .MAX IT
- Intrinsic reaction coordinates
| Doing a dynamical walk
| Raman intensities
| Vibrational Raman Optical Activity
| General input to DALTON
| General: *OPTIMIZE
| Linear response calculation: *ABALNR
| Calculation of excitation energies:
| Linear response calculation: *LINRES
| Response calculation: *RESPON
| Response equations for triplet
| Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
| Module for C6, C8,
| Hyperfine coupling
| General input for CC:
- .MAX ITERATIONS
- *CI INPUT
- .MAX L
- Input description
| Input description
| *SOLVENT
- .MAX MACRO ITERATIONS
- *OPTIMIZATION
| *SCF INPUT
- .MAX MICRO ITERATIONS
- *OPTIMIZATION
| *SCF INPUT
- .MAX RE
- General: *OPTIMIZE
- .MAX STEP LENGTH
- *STEP CONTROL
- .MAXABS
- *OPTIMIZATION
| *OPTIMIZATION
- .MAXAPM
- *OPTIMIZATION
- .MAXDIS
- Two-electron integrals using ERI:
- .MAXITL
- Quadratic response calculation of
- .MAXITO
- Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
| Module for C6, C8,
- .MAXITP
- Quadratic response calculation of
| Cubic response calculation of
| Cubic response calculation of
- .MAXMOM
- Module for C6, C8,
- .MAXNUC
- Geometry optimization: *WALK
- .MAXOCK
- Linear response calculation: *LINEAR
- .MAXPHP
- Linear response calculation: *ABALNR
| Calculation of excitation energies:
| Linear response calculation: *LINRES
| Response equations for triplet
| General: **RESPONSE
- .MAXPRI
- General: *READIN
- .MAXRED
- Linear response calculation: *ABALNR
| Calculation of excitation energies:
| Linear response calculation: *LINRES
| Response calculation: *RESPON
| Response equations for triplet
| General input for CC:
- .MAXRM
- General: **RESPONSE
| Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation of
- .MAXSIM
- Response calculation: *RESPON
- .MAXTRU
- Geometry optimization: *WALK
- .MCD
- Quadratic response calculation of
| Magnetic circular dichroism: *CCMCD
| Magnetic circular dichroism: *CCMCD
- .MCDBTERM
- Quadratic response calculation of
- *MCDCAL
- Magnetic circular dichroism: *CCMCD
- .MCHESS
- Response calculation: *RESPON
- .MCSCF
- Getting the wave function
| Wave function input examples
| General considerations
| General input to DALTON
| General MOLECULE input
| **WAVE FUNCTIONS
| **WAVE FUNCTIONS
| *CONFIGURATION INPUT
| *CONFIGURATION INPUT
| *CONFIGURATION INPUT
| *MP2 INPUT
| *OPTIMIZATION
| *SCF INPUT
| Calculation of excitation energies:
- MCSCF Hessian
- *OPTIMIZATION
- MCSCRF
- General considerations
- .MEAN-FIELD
- Electronic g-tensors: .G-TENSOR
- memory
- Memory requirements
| Cartesian geometry input
- scratch
- Memory requirements
| Memory requirements
- MEMWRK
- Memory requirements
- message passing
- Parallel methods
- methane
- Vibrational frequencies
- .MGMO2T
- General: **INTEGRALS
| General: **INTEGRALS
- .MGMOMT
- General: **INTEGRALS
- .MGMTHR
- General: **INTEGRALS
- .MIN DAMPING
- *STEP CONTROL
- .MIN RATIO
- *STEP CONTROL
- .MIXFRE
- Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
- .MNF-SO
- General: **INTEGRALS
- .MNFPHO
- Quadratic response calculation of
- .MODE
- Transition states using the
| Transition states using first-order
| Transition states following a
| General: *OPTIMIZE
| Geometry optimization: *WALK
| Geometry optimization: *WALK
- .MODE ANALYSIS
- Vibrational averaging of molecular
- mode following
- Potential energy surfaces
| Level-shifted mode-following
| General: *OPTIMIZE
- model Hessian
- General: *OPTIMIZE
- .MODFOL
- Level-shifted mode-following
| Geometry optimization: *WALK
- .MODHES
- General: *OPTIMIZE
- modifications
- New versions, patches
| Reporting bugs and user
- module
- General structure of the
- molecular charge
- The MOLECULE input file
- molecular fragments
- Doing a dynamical walk
| Geometry optimization: *WALK
- molecular gradient
- Equilibrium geometries
- molecular orbital
- Transfer of molecular orbitals
| *TRANSFORMATION
- initial set
- *ORBITAL INPUT
- molecular properties
- The DALTON.INP file
| General structure of the
- MOLECULE.INP
- The first calculation with
- .MOLGFA
- Rotational g tensor
| General: **PROPERTIES
| General: **PROPERTIES
- .MOLGRA
- General: **PROPERTIES
- .MOLHES
- General: **PROPERTIES
- MOLPLT
- The first calculation with
| The first calculation with
- .MOMENT
- Doing a dynamical walk
| Doing a dynamical walk
| Doing a dynamical walk
| Geometry optimization: *WALK
- momentum
- Geometry optimization: *WALK
- .MOSTART
- Transfer of molecular orbitals
| *ORBITAL INPUT
| *SCF INPUT
- .MP2
- Getting the wave function
| Wave function input examples
| Wave function input examples
| Wave function input examples
| Static and frequency dependent
| Calculation of magnetic properties
| Magnetizabilities
| Nuclear shielding constants
| Rotational g tensor
| Nuclear spin-rotation constants
| Indirect nuclear spin-spin coupling
| Electronic circular dichroism (ECD)
| Linear response
| Input description
| Multiple model energy calculations
| General input to DALTON
| Geometry optimization: *WALK
| General MOLECULE input
| **WAVE FUNCTIONS
| **WAVE FUNCTIONS
| *MP2 INPUT
| *SCF INPUT
| *SCF INPUT
| General: **RESPONSE
| General input for CC:
| General input for CC:
- .MP2 FROZEN
- *MP2 INPUT
| *MP2 INPUT
| *MP2 INPUT
- *MP2 INPUT
- Main input groups in
| no title
- MPI
- Installing the program using
| Parallel methods
| General input to DALTON
| Parallel calculations : *PARALLEL
- .MULLIKEN
- *POPULATION ANALYSIS
- Mulliken population analysis
- Dipole-gradient based population analysis
| *POPULATION ANALYSIS
- multipole expansion
- General considerations
| Input description
- multipole integral
- Input description
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| One-electron integrals: *ONEINT
- multipole moment
- Module for C6, C8,
- multireference PT
- General considerations
- second-order
- *NEVPT2 INPUT
- .MXBCH
- Two-electron integrals using ERI:
- .MXDIIS
- General input for CC:
- .MXLRV
- General input for CC:
- .NATCON
- Geometry optimization: *WALK
| Geometry optimization: *WALK
- .NATONLY
- *OPTIMIZATION
- natural connection
- Magnetizabilities
| Nuclear shielding constants
| Vibrational Circular Dichroism calculations
| Geometry optimization: *WALK
| General: **INTEGRALS
| General: **INTEGRALS
- natural orbital
- *CI INPUT
| *CI INPUT
| *POPULATION ANALYSIS
| *PRINT LEVELS
- .NCCEXC
- Calculation of excitation energies:
- .NCCEXCI
- Excitation energies and oscillator
- .NCLERI
- Two-electron integrals using ERI:
- .NCLONE
- One-electron integrals: *ONEINT
- near degeneracy
- A RASSCF calculation of
- .NEFIEL
- One-electron expectation values: *EXPECT
- .NELFLD
- General: **INTEGRALS
- .NEO ALWAYS
- *OPTIMIZATION
| *OPTIMIZATION
| *OPTIMIZATION
- .NETALL
- *POPULATION ANALYSIS
- .NETMO
- *POPULATION ANALYSIS
- .NEVPT2
- Geometry optimization using non-variational
| General considerations
| Input description
| **WAVE FUNCTIONS
| **WAVE FUNCTIONS
| *NEVPT2 INPUT
- *NEVPT2 INPUT
- Main input groups in
| no title
- new code
- New versions, patches
- .NEWCR1
- Two-electron integrals using ERI:
- .NEWRD
- Response calculation: *RESPON
- .NEWTON
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| Geometry optimization: *WALK
- Newton-Raphson step
- Geometry optimization: *WALK
- .NEXCIT
- Electronic circular dichroism (ECD)
| Calculation of excitation energies:
- .NMDDRV
- General input to DALTON
| Vibrational analysis: *VIBANA
- .NMR
- General: **PROPERTIES
- .NO 1
- R12 methods: *R12
- .NO 2
- R12 methods: *R12
- .NO A
- R12 methods: *R12
- .NO A'
- R12 methods: *R12
- .NO ABSORPTION
- *OPTIMIZATION
- .NO ACTIVE-ACTIVE ROTATIONS
- *OPTIMIZATION
- .NO B
- R12 methods: *R12
- .NO CENTRIFUGAL FORCES
- Geometry optimization: *WALK
- .NO EXTRA TERMINATION TESTS
- *STEP CONTROL
- .NO HAM
- General: **INTEGRALS
- .NO HYB
- R12 methods: *R12
- .NO RXR
- R12 methods: *R12
- .NO12GS
- Two-electron integrals using ERI:
- .NO2N+1
- Ground state-excited state transition
| Transition moments between two
- .NO2NP1
- Cubic response functions: *CCCR
- .NO2SO
- General: **INTEGRALS
- .NOAUX
- General: *OPTIMIZE
| General: *OPTIMIZE
- .NOAVDI
- General: **RESPONSE
- .NOAVER
- Response calculation: *RESPON
- .NOBMAT
- Quadratic response functions: *CCQR
- .NOBREA
- General: *OPTIMIZE
| General: *OPTIMIZE
- .NOCCIT
- General input for CC:
- .NOCMC
- Vibrational Circular Dichroism calculations
| Vibrational Raman Optical Activity
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
- .NOCONT
- Two-electron contributions: *TWOEXP
- .NODARW
- General: **PROPERTIES
- .NODBDR
- Calculation of Atomic Axial
- .NODC
- Dipole moment and dipole
| One-electron expectation values: *EXPECT
| Right-hand sides for response
| One-electron integrals: *ONEINT
| Two-electron contributions: *TWOEXP
- .NODDY
- Calculation of Atomic Axial
| Right-hand sides for response
- node
- A parallel cubic response
| Parallel methods
- .NODES
- Parallel calculations : *PARALLEL
- .NODIFC
- General: **PROPERTIES
| General: **PROPERTIES
- .NODIHE
- General: *OPTIMIZE
| General: *OPTIMIZE
- .NODIIS
- *SCF INPUT
- .NODOIT
- General: **RESPONSE
- .NODPTR
- Right-hand sides for response
- .NODSO
- Indirect nuclear spin-spin coupling
| Indirect nuclear spin-spin couplings:
- .NODV
- Dipole moment and dipole
| One-electron expectation values: *EXPECT
| Right-hand sides for response
| One-electron integrals: *ONEINT
| Two-electron contributions: *TWOEXP
- .NOELC
- Calculation of Atomic Axial
- .NOFC
- Indirect nuclear spin-spin coupling
| Indirect nuclear spin-spin couplings:
- .NOFD
- Right-hand sides for response
- .NOFS
- Right-hand sides for response
- .NOGRAD
- Geometry optimization: *WALK
- .NOH1
- Right-hand sides for response
- .NOH2
- Right-hand sides for response
- .NOHESS
- General: **PROPERTIES
- .NOHG
- Cubic response calculation of
- .NOITRA
- General: **RESPONSE
- .NOLOCS
- Two-electron integrals using ERI:
- .NOLOND
- General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
- .NOMASV
- General: **PROPERTIES
- non-adiabatic coupling element
- Calculation of excitation energies:
- non-equilibrium solvation
- Wave function input examples
| Wave function input examples
| General considerations
| Non-equilibrium solvation
- non-variational wave functions
- Equilibrium geometries
- .NONCAN
- Two-electron integrals using ERI:
- .NONCANONICAL
- *SCF INPUT
- .NONEXT
- Response calculation: *RESPON
- .NONREL
- Ground state first-order properties:
| Ground state first-order properties:
- .NONUC
- Calculation of Atomic Axial
- .NOORTH
- Geometry optimization: *WALK
| Right-hand sides for response
- .NOPICH
- General: **INTEGRALS
- .NOPRED
- Geometry optimization: *WALK
- .NOPS12
- Two-electron integrals using ERI:
- .NOPSAB
- Two-electron integrals using ERI:
- .NOPSCD
- Two-electron integrals using ERI:
- .NOPSO
- Indirect nuclear spin-spin coupling
| Indirect nuclear spin-spin couplings:
- .NOPV
- Right-hand sides for response
| Two-electron contributions: *TWOEXP
- .NOQCSCF
- *SCF INPUT
- .NORHS
- Response equations for triplet
- norm of gradient
- Equilibrium geometries
| General: *OPTIMIZE
- norm of step
- Equilibrium geometries
| General: *OPTIMIZE
- .NORMAL
- Geometry optimization: *WALK
| Numerical differentiation : **NMDDRV
| Numerical differentiation : **NMDDRV
| *DFT INPUT
- normal mode
- Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
- .NORSP
- Response equations for triplet
- .NOSCOM
- Calculation of excitation energies:
- .NOSCRE
- Two-electron integrals using ERI:
- .NOSD
- Indirect nuclear spin-spin coupling
| Indirect nuclear spin-spin couplings:
- .NOSEC
- Calculation of Atomic Axial
- .NOSELL
- Relaxation contribution to Hessian:
- .NOSSF
- Right-hand sides for response
- .NOSUMMARY
- *PRINT LEVELS
- .NOSUP
- General: **INTEGRALS
| Construction of the supermatrix
| *AUXILIARY INPUT
- .NOSUPMAT
- *AUXILIARY INPUT
- .NOSYMM
- Construction of the supermatrix
- .NOT ALLRLM
- One-electron integrals: *ONEINT
- .NOTRACI
- *OPTIMIZATION
- .NOTRIA
- Response calculation: *RESPON
- .NOTRUS
- General: *OPTIMIZE
- .NOTV12
- General: **INTEGRALS
- .NOTWO
- General: **INTEGRALS
| Two-electron integrals using TWOINT:
| Two-electron integrals using ERI:
- .NOWRIT
- Two-electron integrals using ERI:
- .NPOTST
- General: **INTEGRALS
- .NQCC
- Electric properties
| Quadrupole moment
| Nuclear quadrupole coupling constants
| General: **PROPERTIES
| General: **PROPERTIES
| One-electron expectation values: *EXPECT
| Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- NQvD basis set
- MOLECULE input style
| MOLECULE input style
| Using basis set libraries
| Using basis set libraries
| The basis sets supplied
- .NR ALWAYS
- *OPTIMIZATION
| *OPTIMIZATION
| *OPTIMIZATION
| *OPTIMIZATION
- .NRREST
- Response calculation: *RESPON
- .NSIMLE
- General input for CC:
- .NSIMUL
- Linear response excitation energies
- .NSLTST
- General: **INTEGRALS
- .NSNLTS
- General: **INTEGRALS
- .NSPMAX
- Two-electron integrals using ERI:
- .NST
- General: **INTEGRALS
- .NSTART
- Linear response excitation energies
- .NSTCGO
- General: **INTEGRALS
- .NSTLON
- General: **INTEGRALS
| General: **INTEGRALS
- .NSTNOL
- General: **INTEGRALS
| General: **INTEGRALS
- .NSTTST
- General: **INTEGRALS
- .NSYM
- General input for CC:
- nuclear dipole moment
- General considerations
- nuclear quadrupole coupling
- Electric properties
| Quadrupole moment
| Nuclear quadrupole coupling constants
| One-electron expectation values: *EXPECT
- nuclear shielding
- A CASSCF geometry optimization
| A RASSCF calculation of
| Equilibrium geometries
| Calculation of magnetic properties
| Nuclear shielding constants
| CTOCD-DZ calculations
| Direct methods
| General considerations
| Input description
| SOPPA and SOPPA(CCSD) calculations
| One-electron expectation values: *EXPECT
| One-electron expectation values: *EXPECT
| Linear response calculation: *LINRES
- nuclei
- change max number
- Redimensioning DALTON
- .NUCMOD
- General: **INTEGRALS
- .NUCPOT
- General: **INTEGRALS
| General: **INTEGRALS
- *NUCREP
- Equilibrium geometries
| Vibrational Circular Dichroism calculations
| no title
- .NUMERI
- Vibrational Raman Optical Activity
| Geometry optimization: *WALK
- numerical derivatives
- coupled cluster
- Numerical Gradients *CCGR
- numerical differentiation
- Raman intensities
| Raman intensities
| Raman intensities
| Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
| General considerations
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| Geometry optimization: *WALK
- numerical gradient
- Potential energy surfaces
| Equilibrium geometries
| Equilibrium geometries
| Geometry optimization using non-variational
| Geometry optimization using non-variational
- .NUMGD
- Numerical Gradients *CCGR
- .NUMHES
- New features in Dalton 2.0
| General: **PROPERTIES
- .O2SKIP
- General input for CC:
- occupied orbitals
- max limit
- Redimensioning DALTON
- .OCTGRA
- General: **INTEGRALS
- .OFFCNT
- Two-electron integrals using ERI:
- .OLD TRANSFORMATION
- How to restart a
| *TRANSFORMATION
- .OLDNORM
- General: *READIN
- .OLSEN
- *OPTIMIZATION
| Linear response excitation energies
- OLYP
- Combined functionals
- .OMEINP
- Calculation of excitation energies:
- one-electron integral
- General input to DALTON
| General
- one-electron properties
- Ground state first-order properties:
- excited state
- Coupled Cluster
- Excited-state first-order properties: *CCEXGR
- *ONEINT
- Equilibrium geometries
| Vibrational Circular Dichroism calculations
| Input description
| Input description
| General: **INTEGRALS
| no title
| One-electron integrals: *ONEINT
| no title
- .OPEN SHELL
- *SCF INPUT
| *SCF INPUT
| *SCF INPUT
- DFT
- **WAVE FUNCTIONS
- HF
- **WAVE FUNCTIONS
| *SCF INPUT
- .OPERAT
- Ground state first-order properties:
| Linear response functions: *CCLR
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
| Ground state-excited state transition
| Ground state-excited state two-photon
| Ground state-excited state two-photon
| Ground state-excited state three-photon
| Magnetic circular dichroism: *CCMCD
| Transition moments between two
| Excited-state first-order properties: *CCEXGR
| Excited state linear response
- Optical rectification
- Quadratic response calculation: *QUADRA
| Quadratic response functions: *CCQR
- optical rotation
- Linear response calculation: *LINRES
- optimal orbital trial vector
- Wave function input examples
| *OPTIMIZATION
| *OPTIMIZATION
| Linear response calculation: *ABALNR
| Linear response calculation: *LINRES
| Response calculation: *RESPON
| Response calculation: *RESPON
| Response equations for triplet
| Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Quadratic response calculation of
| Module for C6, C8,
- .OPTIMAL ORBITAL TRIAL VECTORS
- *OPTIMIZATION
- *OPTIMI
- Geometry optimization using non-variational
- *OPTIMIZATION
- Main input groups in
| *CI INPUT
| no title
| *ORBITAL INPUT
| *SCF INPUT
- optimization (f77)
- Installing the program using
- *OPTIMIZE
- Potential energy surfaces
| Potential energy surfaces
| Potential energy surfaces
| Potential energy surfaces
| Equilibrium geometries
| Equilibrium geometries
| Equilibrium geometries
| Equilibrium geometries
| Equilibrium geometries
| Equilibrium geometries
| Equilibrium geometries
| Equilibrium geometries
| Equilibrium geometries
| Transition states using the
| Transition states using the
| Transition states using the
| Transition states using the
| Transition states using first-order
| Transition states using first-order
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General input to DALTON
| no title
| General: *OPTIMIZE
| Geometry optimization: *WALK
| General: **PROPERTIES
| Vibrational analysis: *VIBANA
- .OPTIONS
- General notes for the
- .OPTORB
- Linear response calculation: *ABALNR
| Calculation of excitation energies:
| Linear response calculation: *LINRES
| Response equations for triplet
| General: **RESPONSE
- .OPTREF
- Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
- .OPTROT
- General: **PROPERTIES
- OPTX
- Generic functionals
- OR
- Quadratic response functions: *CCQR
- .ORB_TRIAL VECTORS
- *OPTIMIZATION
- orbital absorption
- *OPTIMIZATION
| *OPTIMIZATION
| *OPTIMIZATION
| *OPTIMIZATION
| *OPTIMIZATION
| *OPTIMIZATION
- orbital exponent
- Cartesian geometry input
- orbital Hessian
- *OPTIMIZATION
- *ORBITAL INPUT
- Transfer of molecular orbitals
| Main input groups in
| *OPTIMIZATION
| no title
| **MOLORB input module
- orbital relaxation
- Ground state first-order properties:
- orbital rotations
- max limit
- Redimensioning DALTON
- orbital trial vector
- *OPTIMIZATION
- orbitals
- max limit
- Redimensioning DALTON
- .ORBSFT
- General: **RESPONSE
- .ORBSPC
- General: **RESPONSE
- .ORFREQ
- Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
- oscillator strength
- Calculation of excitation energies:
- Coupled Cluster
- Ground state-excited state transition
- excited states
- Coupled Cluster
- Transition moments between two
- overlap
- half-differentiated
- General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| Calculation of Atomic Axial
- magnetic field derivative
- General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
- .OZ-KE
- General: **INTEGRALS
- .OZSO1
- Electronic g-tensors: .G-TENSOR
- .OZSO2
- Electronic g-tensors: .G-TENSOR
- P86
- Generic functionals
- .PAIRS
- General input for CC:
- .PANAS
- Two-electron integrals using TWOINT:
- *PARALLEL
- Parallel methods
| General input to DALTON
| General input to DALTON
| no title
- parallel calculation
- A parallel cubic response
| Direct and parallel calculations
| Parallel methods
| General input to DALTON
| Parallel calculations : *PARALLEL
- parallel efficiency
- General input to DALTON
| Parallel calculations : *PARALLEL
- parallel tasks
- Parallel calculations : *PARALLEL
- paramagnetic spin-orbit
- General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| Right-hand sides for response
| Indirect nuclear spin-spin couplings:
- .PARNMD
- General input to DALTON
- partition functions
- Vibrational frequencies
- patches
- New versions, patches
| Reporting bugs and user
- PBE
- Combined functionals
- PBE0
- Combined functionals
- PBEx
- Generic functionals
- performance of integral program
- Cartesian geometry input
- perturbation-dependent basis set
- General considerations
| General considerations
- PES
- Potential energy surfaces
- .PHASEO
- General: **INTEGRALS
| General: **PROPERTIES
- .PHOSPHORESCENCE
- Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
- phosphoresence
- Quadratic response
- .PHPRESIDUAL
- *OPTIMIZATION
| *OPTIMIZATION
| General: **RESPONSE
| General: **RESPONSE
- Placzek approximation
- Raman intensities
- PLTORB
- The first calculation with
- .PLUS COMBINATIONS
- *CI VECTOR
| *OPTIMIZATION
- .POCKEL
- Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
- Pockels effect
- Quadratic response calculation: *QUADRA
- Pockels effect, electro optical
- Quadratic response functions: *CCQR
- point charge
- Cartesian geometry input
- .POINTS
- General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| One-electron expectation values: *EXPECT
- .POLARI
- Static and frequency dependent
| General input to DALTON
| General: **PROPERTIES
| General: **PROPERTIES
- polarizability
- Equilibrium geometries
| Raman intensities
| Raman intensities
| Electric properties
| Static and frequency dependent
| Static and frequency dependent
| Vibrational Raman Optical Activity
| Linear response
| Cubic response
| SOPPA and SOPPA(CCSD) calculations
- Coupled Cluster
- Linear response functions: *CCLR
- frequency-dependent
- Linear response functions: *CCLR
| Excited state linear response
- static
- Linear response functions: *CCLR
- polarization function
- Using basis set libraries
| Using basis set libraries
- polarization propagator
- Static and frequency dependent
| Calculation of magnetic properties
| SOPPA and SOPPA(CCSD) calculations
- pole of response function
- Linear response
- .POPANA
- General: **PROPERTIES
- *POPULATION ANALYSIS
- Equilibrium geometries
| Dipole-gradient based population analysis
| Main input groups in
| no title
| *POPULATION ANALYSIS
| *POPULATION ANALYSIS
| *POPULATION ANALYSIS
| *POPULATION ANALYSIS
| *POPULATION ANALYSIS
| *POPULATION ANALYSIS
- Mulliken
- Dipole-gradient based population analysis
| *POPULATION ANALYSIS
- porting
- Hardware/software supported
- potential energy
- at nucleus
- General: **INTEGRALS
- potential energy surface
- Potential energy surfaces
- .PRECALCULATED HESSIAN
- Numerical differentiation : **NMDDRV
- .PREOPT
- General: *OPTIMIZE
- preoptimization
- Equilibrium geometries
| Equilibrium geometries
| General: *OPTIMIZE
- .PRESORT
- General input to DALTON
| General: **INTEGRALS
| Integral sorting: *SORINT
| *TRANSFORMATION
- .PRIERR
- General input to DALTON
- primitive basis function
- Cartesian geometry input
- primitive orbitals
- General: *READIN
- .PRINT
- General input to DALTON
| General: *OPTIMIZE
| Parallel calculations : *PARALLEL
| Geometry optimization: *WALK
| Numerical differentiation : **NMDDRV
| General: **INTEGRALS
| One-electron integrals: *ONEINT
| General: *READIN
| Integral sorting: *SORINT
| Construction of the supermatrix
| Two-electron integrals using TWOINT:
| Two-electron integrals using TWOINT:
| Two-electron integrals using ERI:
| Two-electron integrals using ERI:
| **WAVE FUNCTIONS
| *HAMILTONIAN
| *MP2 INPUT
| *POPULATION ANALYSIS
| *SCF INPUT
| *SOLVENT
| *TRANSFORMATION
| General: **PROPERTIES
| Calculation of Atomic Axial
| Linear response calculation: *ABALNR
| Dipole moment and dipole
| Calculation of excitation energies:
| One-electron expectation values: *EXPECT
| Right-hand sides for response
| Linear response calculation: *LINRES
| Nuclear contributions: *NUCREP
| One-electron integrals: *ONEINT
| Relaxation contribution to Hessian:
| Reorthonormalization contributions: *REORT
| Response calculation: *RESPON
| Indirect nuclear spin-spin couplings:
| Translational and rotational invariance:
| Response equations for triplet
| Two-electron contributions: *TWOEXP
| Vibrational analysis: *VIBANA
| Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
| Module for C6, C8,
| Hyperfine coupling
| General input for CC:
| Linear response functions: *CCLR
| Quadratic response functions: *CCQR
| Cubic response functions: *CCCR
| Ground state-excited state two-photon
| Ground state-excited state three-photon
| Magnetic circular dichroism: *CCMCD
| Excited state linear response
- print level
- General input to DALTON
- *PRINT LEVELS
- Main input groups in
| no title
- .PRINTFLAGS
- *PRINT LEVELS
- .PRINTLEVELS
- *PRINT LEVELS
| *PRINT LEVELS
- .PROPAV
- Numerical differentiation : **NMDDRV
| Numerical differentiation : **NMDDRV
| no title
| General: **RESPONSE
- .PROPER
- Numerical differentiation : **NMDDRV
- .PROPERTIES
- General input to DALTON
- first-order
- Excited-state first-order properties: *CCEXGR
- fourth-order
- Cubic response functions: *CCCR
- one-electron
- Excited-state first-order properties: *CCEXGR
- second-order
- Excited state linear response
- third order
- Quadratic response calculation: *QUADRA
- third-order
- Quadratic response functions: *CCQR
- property gradient
- Right-hand sides for response
- property integral
- General: **INTEGRALS
- .PROPRI
- General: **INTEGRALS
- .PROPRT
- Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation of
| Module for C6, C8,
- .PSB
- General: *OPTIMIZE
- PSB update
- General: *OPTIMIZE
- .PSO
- General: **INTEGRALS
- .PSO-KE
- General: **INTEGRALS
- .PSO-OZ
- General: **INTEGRALS
- .PTRNOD
- Two-electron contributions: *TWOEXP
- .PTRPRI
- Right-hand sides for response
| Two-electron contributions: *TWOEXP
- .PTRSKI
- Right-hand sides for response
| Two-electron contributions: *TWOEXP
- .PUNCHINPUTORBITALS
- Transfer of molecular orbitals
| *ORBITAL INPUT
- .PUNCHOUTPUTORBITALS
- Transfer of molecular orbitals
| *ORBITAL INPUT
- .PV PSO
- Linear response calculation: *LINEAR
- .PV SO
- Linear response calculation: *LINEAR
- .PV SO1
- Linear response calculation: *LINEAR
- .PV SO2
- Linear response calculation: *LINEAR
- .PVIOLA
- General: **INTEGRALS
| General: **INTEGRALS
- .PVP
- General: **INTEGRALS
- PW86x
- Generic functionals
- PW91
- Generic functionals
- PZ81
- Generic functionals
- .QDBINT
- General: **INTEGRALS
| General: **INTEGRALS
- .QDBTST
- General: **INTEGRALS
- .QRREST
- General: **RESPONSE
- .QUADMOM
- Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation of
| Module for C6, C8,
- *QUADRA
- no title
| no title
| no title
- quadratic response
- General considerations
| Quadratic response
| General considerations
| Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Quadratic response functions: *CCQR
| Transition moments between two
- double residue
- Quadratic response calculation of
- Optical rectification
- Quadratic response calculation: *QUADRA
- Pockels effect
- Quadratic response calculation: *QUADRA
- second harmonic generation
- Quadratic response calculation: *QUADRA
- single residue
- Quadratic response calculation of
- .QUADRU
- Quadrupole moment
| General: **INTEGRALS
| General: **INTEGRALS
| General: **PROPERTIES
| One-electron expectation values: *EXPECT
| Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- quadrupole moment
- Electric properties
| Quadrupole moment
| General: **INTEGRALS
| One-electron expectation values: *EXPECT
| Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- traceless
- General: **INTEGRALS
- quadrupole operator
- Quadratic response calculation of
| Quadratic response calculation of
| Module for C6, C8,
| Module for C6, C8,
- .QUADXX/XY/XZ/YY/YZ/ZZ
- Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation of
| Module for C6, C8,
- .QUAGRA
- General: **INTEGRALS
- .QUASUM
- General: **INTEGRALS
- questions
- General description of the
- .R12
- General: **INTEGRALS
| General: **INTEGRALS
| no title
| R12 methods: *R12
- R12 theory
- MP2-R12 method
- cusp correction
- coupled cluster
- R12 methods: *R12
- .R12DIA
- R12 methods: *R12
- .R12EXP
- General: **INTEGRALS
- .R12INT
- General: **INTEGRALS
- .R12SVD
- R12 methods: *R12
- .R12XXL
- R12 methods: *R12
- .R1SKIP
- General input for CC:
- .R2SKIP
- General input for CC:
- .R3DIIS
- Calculation of excitation energies:
| Calculation of excitation energies:
- RAMAN INTENSITY
- General: **PROPERTIES
- RAMAN OPTICAL ACTIVITY
- General: **PROPERTIES
| Vibrational analysis: *VIBANA
| A1: FChk2HES
- r
geometries
- Vibrational analysis: *VIBANA
- .RADINT
- *DFT INPUT
- .RAMAN
- Raman intensities
| Raman intensities
| General: **PROPERTIES
- Raman intensity
- Molecular vibrations
| Raman intensities
| Raman intensities
| Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| Vibrational analysis: *VIBANA
- Raman optical activity
- The first calculation with
| Raman intensities
| Calculation of magnetic properties
| Calculation of optical and
| Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| Vibrational analysis: *VIBANA
- .RANGMO
- General: **INTEGRALS
- rank one update
- General: *OPTIMIZE
- .RANKON
- General: *OPTIMIZE
- .RAS1 ELECTRONS
- *CONFIGURATION INPUT
| *CONFIGURATION INPUT
- .RAS1 HOLES
- *CONFIGURATION INPUT
| *CONFIGURATION INPUT
- RAS1 orbital space
- *CONFIGURATION INPUT
- .RAS1 SPACE
- *CONFIGURATION INPUT
- RAS2 orbital space
- *CONFIGURATION INPUT
- .RAS2 SPACE
- *CONFIGURATION INPUT
- .RAS3 ELECTRONS
- *CONFIGURATION INPUT
- RAS3 orbital space
- *CONFIGURATION INPUT
- .RAS3 SPACE
- *CONFIGURATION INPUT
- RASSCF
- A RASSCF calculation of
| Getting the wave function
| Wave function input examples
| Wave function input examples
| *CONFIGURATION INPUT
- rational function
- General: *OPTIMIZE
- .RATLIM
- Geometry optimization: *WALK
- .RDVECS
- Response calculation: *RESPON
- reaction field
- General considerations
| One-electron integrals: *ONEINT
| *SOLVENT
- reaction pathway
- Intrinsic reaction coordinates
- *READIN
- no title
| General: *READIN
| General MOLECULE input
- recommended reading
- General description of the
- redimensioning Dalton
- Redimensioning DALTON
- .REDINT
- Equilibrium geometries
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- redundant internal coordinates
- Equilibrium geometries
| Equilibrium geometries
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- .REFCHK
- Quadratic response calculation: *QUADRA
- reference literature
- General description of the
- reflection
- General MOLECULE input
- refractive index
- intensity dependent
- Cubic response calculation: *CUBIC
- .REJECT
- Geometry optimization: *WALK
- .REJECT THRESHOLD
- *STEP CONTROL
- rejected geometry step
- General: *OPTIMIZE
| General: *OPTIMIZE
| Geometry optimization: *WALK
- .REJINI
- General: *OPTIMIZE
- relative translation energy
- Calculating relative translational energy
- relativistic corrections
- one-electron
- Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- *RELAX
- Equilibrium geometries
| Magnetizabilities
| Indirect nuclear spin-spin coupling
| Vibrational Circular Dichroism calculations
| no title
- relaxed core
- Wave function input examples
| Wave function input examples
| *SCF INPUT
- relaxed core hole
- *OPTIMIZATION
| *OPTIMIZATION
| *SCF INPUT
- .RELCOR
- Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- .REMOVE
- General: *OPTIMIZE
- .REORDER
- *OPTIMIZATION
| *ORBITAL INPUT
| *ORBITAL INPUT
- *REORT
- Equilibrium geometries
| Vibrational Circular Dichroism calculations
| no title
- .REPS
- Geometry optimization: *WALK
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| General: **PROPERTIES
- .RESIDENT MEMORY
- *TRANSFORMATION
- residual
- *CI INPUT
- residue
- Linear response
| Quadratic response
| Cubic response
- .RESKIP
- General input for CC:
- *RESPON
- Equilibrium geometries
| Vibrational Circular Dichroism calculations
| no title
- .RESPONSE
- General structure of the
| General input to DALTON
- cubic
- A parallel cubic response
| General considerations
| Cubic response
| General considerations
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response functions: *CCCR
- cubic, double residue
- Cubic response calculation of
- cubic, single residue
- Cubic response calculation of
- excitations
- Linear response excitation energies
- linear
- Raman intensities
| Static and frequency dependent
| Static and frequency dependent
| Static and frequency dependent
| General considerations
| Linear response
| General considerations
| Linear response calculation: *ABALNR
| Linear response calculation: *ABALNR
| Linear response calculation: *LINRES
| Linear response calculation: *LINEAR
| Quadratic response calculation of
| Quadratic response calculation of
| Linear response functions: *CCLR
| Calculation of excitation energies:
| Ground state-excited state transition
| Excited state linear response
- Optical rectification
- Quadratic response calculation: *QUADRA
- Pockels effect
- Quadratic response calculation: *QUADRA
- quadratic
- General considerations
| General considerations
| Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Quadratic response functions: *CCQR
| Transition moments between two
- quadratic, double residue
- Quadratic response calculation of
- quadratic, single residue
- Quadratic response calculation of
- second harmonic generation
- Quadratic response calculation: *QUADRA
- triplet
- General considerations
- response function
- The DALTON.INP file
| General considerations
| Coupled-cluster calculations, CC
- responsibility
- Reporting bugs and user
- .RESTART
- How to restart a
| How to restart a
| Wave function input examples
| Wave function input examples
| Geometry optimization: *WALK
| **WAVE FUNCTIONS
| General input for CC:
- geometry optimization
- Geometry optimization: *WALK
- .RESTLR
- Linear response calculation: *LINEAR
- .RESTPP
- Linear response excitation energies
- restricted-unrestricted method
- Hyperfine Coupling Tensors
| Hyperfine coupling
- .RESTRT
- Numerical differentiation : **NMDDRV
- .RETURN
- Two-electron integrals using TWOINT:
| Two-electron integrals using ERI:
| Right-hand sides for response
| Two-electron contributions: *TWOEXP
- .REUSE
- Vibrational averaged properties
| Geometry optimization: *WALK
- .REUSE HESSIAN
- Numerical differentiation : **NMDDRV
- .RF
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- RHF
- *SCF INPUT
- right-hand side
- Right-hand sides for response
- .RMC
- Electronic g-tensors: .G-TENSOR
- ROA
- The first calculation with
| Raman intensities
| Calculation of magnetic properties
| Calculation of optical and
| Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| General: **PROPERTIES
| Vibrational analysis: *VIBANA
| Vibrational analysis: *VIBANA
| A1: FChk2HES
- root
- CI
- *CI INPUT
- Roothaan iteration
- *SCF INPUT
- .ROOTS
- Linear response excitation energies
| Linear response excitation energies
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Cubic response calculation of
| Cubic response calculation of
| Cubic response calculation of
- rotation
- General MOLECULE input
- rotational excitation
- Calculating relative translational energy
- rotational g factor
- Calculation of magnetic properties
- rotational g tensor
- Quadrupole moment
| Quadrupole moment
| Rotational g tensor
| SOPPA and SOPPA(CCSD) calculations
- rotational invariance
- Translational and rotational invariance:
| Translational and rotational invariance:
| Translational and rotational invariance:
| Translational and rotational invariance:
- rotatory strength
- Electronic circular dichroism (ECD)
| Calculation of excitation energies:
- .ROTSTR
- General: **INTEGRALS
- .ROTVEL
- Electronic circular dichroism (ECD)
| Calculation of excitation energies:
- rovibrationally averaged geometries
- Effective geometries
- .RPSO
- General: **INTEGRALS
- .RUN ALL
- General input to DALTON
- .RUN PROPERTIES
- General input to DALTON
- .RUN RESPONSE
- General input to DALTON
| General: **RESPONSE
| General: **RESPONSE
- .RUN WAVE FUNCTIONS
- General input to DALTON
- .RUNERI
- General input to DALTON
| General
| Two-electron integrals using ERI:
- Rydberg basis function
- General: *READIN
- .S0MIX
- General: **RESPONSE
- .S1MAG
- General: **INTEGRALS
| General: **INTEGRALS
- .S1MAGL
- General: **INTEGRALS
| General: **INTEGRALS
- .S1MAGR
- General: **INTEGRALS
| General: **INTEGRALS
- .S1MAGT
- General: **INTEGRALS
- .S1MLT
- General: **INTEGRALS
- .S1MRT
- General: **INTEGRALS
- .S2MAG
- General: **INTEGRALS
| General: **INTEGRALS
- .S2MAGT
- General: **INTEGRALS
- .SADDLE
- Transition states using the
| General: *OPTIMIZE
| General: *OPTIMIZE
- saddle-point
- Transition states using the
- sadlej basis set
- MOLECULE input style
| The basis sets supplied
- .SCALE
- Geometry optimization: *WALK
- .SCALED
- Electronic g-tensors: .G-TENSOR
- SCF
- Getting the wave function
| Wave function input examples
| Wave function input examples
| Direct methods
| General considerations
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General MOLECULE input
| **WAVE FUNCTIONS
| *SCF INPUT
| *SCF INPUT
| *SCF INPUT
| Calculation of excitation energies:
- no quadratically convergent
- *SCF INPUT
- quadratic convergent
- *SCF INPUT
- *SCF INPUT
- Main input groups in
| *OPTIMIZATION
| *ORBITAL INPUT
| no title
- .SCHLEG
- General: *OPTIMIZE
- Schlegel update
- General: *OPTIMIZE
- scratch memory
- Installing the program using
| The first calculation with
- scratch space
- Installing the program using
- .SD
- General: **INTEGRALS
- .SD+FC
- General: **INTEGRALS
| Indirect nuclear spin-spin couplings:
- .SD-KE
- General: **INTEGRALS
- .SDCALC
- Hyperfine coupling
| Hyperfine coupling
- .SDRPRI
- Right-hand sides for response
- .SDRSKI
- Right-hand sides for response
- .SDRTES
- Right-hand sides for response
- .SDRTST
- Numerical differentiation : **NMDDRV
- .SDxFC ONLY
- Indirect nuclear spin-spin couplings:
- .SECMOM
- Input description
| General: **INTEGRALS
| General: **INTEGRALS
| Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- .SECOND
- Two-electron contributions: *TWOEXP
- second harmonic generation
- Quadratic response calculation: *QUADRA
| Quadratic response functions: *CCQR
| Cubic response functions: *CCCR
- electric field induced
- Cubic response functions: *CCCR
- second hyperpolarizability
- A parallel cubic response
| Cubic response
| Cubic response functions: *CCCR
- second moment of charge
- Ground state first-order properties:
| Excited-state first-order properties: *CCEXGR
- second residues of cubic response functions
- Excited state linear response
- second-moment
- General: **INTEGRALS
- second-order optimization
- Potential energy surfaces
| Equilibrium geometries
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| Geometry optimization: *WALK
- second-order properties
- excited states
- Excited state linear response
- .SELCT1
- Two-electron integrals using ERI:
| Two-electron integrals using ERI:
| Two-electron integrals using ERI:
| Two-electron integrals using ERI:
| Two-electron integrals using ERI:
- .SELCT2
- Two-electron integrals using ERI:
- .SELCT3
- Two-electron integrals using ERI:
- .SELCT4
- Two-electron integrals using ERI:
- .SELECT
- General: **INTEGRALS
| *CI VECTOR
| General: **PROPERTIES
| Indirect nuclear spin-spin couplings:
- .SELEXC
- Ground state-excited state transition
| Ground state-excited state two-photon
| Transition moments between two
| Excited-state first-order properties: *CCEXGR
- .SELSTA
- Ground state-excited state two-photon
| Ground state-excited state three-photon
| Ground state-excited state three-photon
| Magnetic circular dichroism: *CCMCD
| Excited state linear response
- SGI
- Hardware/software supported
- SGI-IRIX
- Hardware/software supported
- shell of basis functions
- Cartesian geometry input
- .SHG
- Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response calculation: *QUADRA
| Quadratic response functions: *CCQR
- .SHGFRE
- Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
- .SHIELD
- Nuclear shielding constants
| General: **PROPERTIES
| General: **PROPERTIES
| One-electron expectation values: *EXPECT
- shielding polarizability
- The first calculation with
| CTOCD-DZ calculations
| A3: ODCPROG
- .SHIFT
- *SCF INPUT
- significant characters
- General structure of the
- .SIMULTANEOUS ROOTS
- *OPTIMIZATION
| *OPTIMIZATION
- sine integral
- General: **INTEGRALS
- .SINGLE
- Cubic response calculation of
- .SINGLE RESIDUE
- General: **RESPONSE
| Linear response calculation: *LINEAR
| no title
| Linear response excitation energies
| no title
| Quadratic response calculation of
| no title
- cubic response
- Cubic response calculation of
| Cubic response calculation of
- linear response
- Linear response excitation energies
- quadratic response
- Quadratic response calculation of
- singlet state
- *OPTIMIZATION
- singlet-triplet transition
- Quadratic response calculation of
| Quadratic response calculation of
- .SINGLY OCCUPIED
- Wave function input examples
- SIRIUS.RST
- How to restart a
| Wave function input examples
| Wave function input examples
| Wave function input examples
- .SIRPR4
- Right-hand sides for response
- .SIRPR6
- Right-hand sides for response
- .SKIP
- One-electron integrals: *ONEINT
| Construction of the supermatrix
| Two-electron integrals using TWOINT:
| Two-electron integrals using ERI:
| Calculation of Atomic Axial
| Linear response calculation: *ABALNR
| Dipole moment and dipole
| Calculation of excitation energies:
| One-electron expectation values: *EXPECT
| Geometry analysis: *GEOANA
| Right-hand sides for response
| Linear response calculation: *LINRES
| Nuclear contributions: *NUCREP
| One-electron integrals: *ONEINT
| Relaxation contribution to Hessian:
| Reorthonormalization contributions: *REORT
| Response calculation: *RESPON
| Translational and rotational invariance:
| Response equations for triplet
| Two-electron contributions: *TWOEXP
| Vibrational analysis: *VIBANA
- SLATER
- Generic functionals
- slave
- Parallel methods
| Parallel calculations : *PARALLEL
| Parallel calculations : *PARALLEL
- .SNGPRP
- Hyperfine coupling
- .SOFIEL
- General: **INTEGRALS
- .SOFOCK
- Two-electron integrals using TWOINT:
- solvation
- geometry optimization
- Geometry optimization
- non-equilibrium
- Non-equilibrium solvation
- .SOLVEN
- One-electron integrals: *ONEINT
- *SOLVENT
- Input description
| Input description
| Main input groups in
| no title
- .SOMAGM
- General: **INTEGRALS
- .SOPPA
- Static and frequency dependent
| Static and frequency dependent
| Calculation of magnetic properties
| Calculation of magnetic properties
| Magnetizabilities
| Magnetizabilities
| Magnetizabilities
| Nuclear shielding constants
| Nuclear shielding constants
| Nuclear shielding constants
| Nuclear shielding constants
| Rotational g tensor
| Rotational g tensor
| Nuclear spin-rotation constants
| Nuclear spin-rotation constants
| Indirect nuclear spin-spin coupling
| Indirect nuclear spin-spin coupling
| Electronic circular dichroism (ECD)
| Electronic circular dichroism (ECD)
| Linear response
| Linear response
| SOPPA and SOPPA(CCSD) calculations
| Input description
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| Directives for evaluation of
| Directives for evaluation of
| General: **RESPONSE
| General: **RESPONSE
| General: **RESPONSE
| General: **RESPONSE
| General: **RESPONSE
| General: **RESPONSE
- .SOPPA(CCSD)
- Static and frequency dependent
| Static and frequency dependent
| Static and frequency dependent
| Calculation of magnetic properties
| Calculation of magnetic properties
| Calculation of magnetic properties
| Magnetizabilities
| Magnetizabilities
| Magnetizabilities
| Magnetizabilities
| Nuclear shielding constants
| Nuclear shielding constants
| Nuclear shielding constants
| Rotational g tensor
| Rotational g tensor
| Rotational g tensor
| Nuclear spin-rotation constants
| Nuclear spin-rotation constants
| Nuclear spin-rotation constants
| Indirect nuclear spin-spin coupling
| Indirect nuclear spin-spin coupling
| Indirect nuclear spin-spin coupling
| Electronic circular dichroism (ECD)
| Electronic circular dichroism (ECD)
| Electronic circular dichroism (ECD)
| Linear response
| Linear response
| SOPPA and SOPPA(CCSD) calculations
| Input description
| Input description
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| General: **PROPERTIES
| Directives for evaluation of
| Directives for evaluation of
| General: **RESPONSE
| General: **RESPONSE
| General: **RESPONSE
| General: **RESPONSE
| General: **RESPONSE
| General input for CC:
| General input for CC:
- .SOPRSY
- Linear response calculation: *LINEAR
- .SOPW4
- Second-order polarization propagator approximation:
| General: **RESPONSE
- *SORINT
- no title
- .SORPRI
- Right-hand sides for response
| Two-electron contributions: *TWOEXP
- .SORSKI
- Two-electron contributions: *TWOEXP
- .SORT I
- General: **INTEGRALS
| Integral sorting: *SORINT
| *TRANSFORMATION
- .SOSHIE
- Quadratic response calculation: *QUADRA
- .SOSPIN
- Quadratic response calculation: *QUADRA
- .SOTEST
- General: **INTEGRALS
- .SP BAS
- General: *OPTIMIZE
- spatial spin-orbit
- General: **INTEGRALS
- .SPECTRO INTERFACE
- Numerical differentiation : **NMDDRV
- spherical basis function
- General MOLECULE input
- .SPHMOM
- General: **INTEGRALS
| General: **INTEGRALS
- .SPIN MULTIPLICITY
- *CONFIGURATION INPUT
| *CONFIGURATION INPUT
- spin rank
- Quadratic response calculation: *QUADRA
- spin symmetry
- *OPTIMIZATION
| *OPTIMIZATION
- spin-rotation constant
- Calculation of magnetic properties
- spin-dipole
- Hyperfine Coupling Tensors
| General: **INTEGRALS
| General: **INTEGRALS
| General: **INTEGRALS
| Indirect nuclear spin-spin couplings:
| Indirect nuclear spin-spin couplings:
| Indirect nuclear spin-spin couplings:
| Response equations for triplet
- .SPIN-O
- General: **INTEGRALS
| General: **INTEGRALS
| Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation of
- spin-orbit
- Hardware/software supported
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
| Quadratic response calculation of
- spin-orbit mean-field
- Relativistic Effects
- .SPIN-R
- General: **PROPERTIES
- spin-rotation constant
- Nuclear spin-rotation constants
| Nuclear spin-rotation constants
| SOPPA and SOPPA(CCSD) calculations
| One-electron expectation values: *EXPECT
- .SPIN-S
- Indirect nuclear spin-spin coupling
| Indirect nuclear spin-spin coupling
| Indirect nuclear spin-spin coupling
| Indirect nuclear spin-spin coupling
| General: **PROPERTIES
| General: **PROPERTIES
| One-electron expectation values: *EXPECT
- spin-spin anisotropy
- Indirect nuclear spin-spin couplings:
- spin-spin coupling
- A RASSCF calculation of
| Nuclear quadrupole coupling constants
| Calculation of magnetic properties
| Indirect nuclear spin-spin coupling
| Indirect nuclear spin-spin coupling
| General considerations
| SOPPA and SOPPA(CCSD) calculations
| One-electron expectation values: *EXPECT
| Linear response calculation: *LINRES
| Indirect nuclear spin-spin couplings:
| Indirect nuclear spin-spin couplings:
| Indirect nuclear spin-spin couplings:
| Indirect nuclear spin-spin couplings:
| Indirect nuclear spin-spin couplings:
| Response equations for triplet
| Response equations for triplet
| Response equations for triplet
| Response equations for triplet
- .SPIN-SPIN COUPLINGS
- Vibrational averaging of molecular
- .SPNORX/Y/Z
- Linear response calculation: *LINEAR
| Linear response excitation energies
| Quadratic response calculation of
- .SQHDOR
- General: **INTEGRALS
- .STABILIZE
- General: *OPTIMIZE
- .STARTHDIAGONAL
- Wave function input examples
| *CI VECTOR
| *CI VECTOR
- starting orbitals
- Wave function input examples
| Wave function input examples
| Wave function input examples
| *SCF INPUT
- .STARTOLDCI
- Wave function input examples
| *CI VECTOR
- .STATE
- Input description
| *CI INPUT
| *CI INPUT
| *NEVPT2 INPUT
| *OPTIMIZATION
| *OPTIMIZATION
| *OPTIMIZATION
- .STATES
- Ground state-excited state two-photon
| Ground state-excited state two-photon
| Ground state-excited state two-photon
| Ground state-excited state two-photon
- .STATIC
- Quadratic response functions: *CCQR
| Quadratic response functions: *CCQR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
| Excited state linear response
| Excited state linear response
- .STEEPD
- General: *OPTIMIZE
- steepest descent
- Intrinsic reaction coordinates
| General: *OPTIMIZE
- *STEP CONTROL
- Main input groups in
| no title
- .STEP T
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- .STOP
- **WAVE FUNCTIONS
| Calculation of Atomic Axial
| Linear response calculation: *ABALNR
| Dipole moment and dipole
| Calculation of excitation energies:
| One-electron expectation values: *EXPECT
| Right-hand sides for response
| Linear response calculation: *LINRES
| Nuclear contributions: *NUCREP
| One-electron integrals: *ONEINT
| Relaxation contribution to Hessian:
| Reorthonormalization contributions: *REORT
| Response calculation: *RESPON
| Translational and rotational invariance:
| Response equations for triplet
| Two-electron contributions: *TWOEXP
- submodule
- General structure of the
| General structure of the
- .SUMRUL
- Calculation of excitation energies:
- Sun
- Hardware/software supported
- supermatrix
- General
| General: **INTEGRALS
| General: **INTEGRALS
| Construction of the supermatrix
- supersymmetry
- *ORBITAL INPUT
- *SUPINT
- no title
| Construction of the supermatrix
- .SUPONL
- General: **INTEGRALS
- .SUPSYM
- *ORBITAL INPUT
| *ORBITAL INPUT
- .SUSCGO
- General: **INTEGRALS
- .SVDTHR
- R12 methods: *R12
- .SYM CHECK
- *OPTIMIZATION
| *OPTIMIZATION
- .SYMMET
- Numerical differentiation : **NMDDRV
- .SYMMETRIC ORTHONORMALIZATION
- *ORBITAL INPUT
- .SYMMETRY
- Introduction
| General input to DALTON
| General MOLECULE input
| *CONFIGURATION INPUT
| *CONFIGURATION INPUT
| *OPTIMIZATION
- automatic detection
- The MOLECULE input file
| General MOLECULE input
| General MOLECULE input
- breaking
- Equilibrium geometries
| General: *OPTIMIZE
| General: *OPTIMIZE
- element
- The MOLECULE input file
- generator
- General MOLECULE input
| General MOLECULE input
| General MOLECULE input
| General MOLECULE input
- group
- The MOLECULE input file
| General MOLECULE input
- symmetry-dependent center
- The MOLECULE input file
- symmetry-distinct atom
- General MOLECULE input
| Cartesian geometry input
- .SYMTES
- Relaxation contribution to Hessian:
- .SYMTHR
- General: *OPTIMIZE
| General: *READIN
| General MOLECULE input
- tar-file
- Source files
| Source files
- temperature effects
- Vibrational averaged properties
- .TEMPERATURES
- Geometry optimization: *WALK
- .TEST N
- Numerical differentiation : **NMDDRV
- test suite
- Running the DALTON test
- tetrahedrane
- General MOLECULE input
- .THCC6
- Module for C6, C8,
- .THCESR
- Hyperfine coupling
- .THCLR
- Linear response calculation: *LINEAR
| Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Cubic response calculation: *CUBIC
| Cubic response calculation of
| Cubic response calculation of
- .THCPP
- Linear response excitation energies
| Quadratic response calculation of
| Quadratic response calculation of
| Cubic response calculation of
| Cubic response calculation of
- .THETA
- Input description
| General: **INTEGRALS
| General: **INTEGRALS
- THG
- Cubic response functions: *CCCR
- .THG
- Cubic response calculation: *CUBIC
- .THGFRE
- Cubic response functions: *CCCR
| Cubic response functions: *CCCR
| Cubic response functions: *CCCR
- third harmonic generation
- Cubic response calculation: *CUBIC
| Cubic response functions: *CCCR
- third-moment
- General: **INTEGRALS
- third-order properties
- Quadratic response functions: *CCQR
- .THIRDF
- Ground state-excited state three-photon
- .THIRDM
- General: **INTEGRALS
| General: **INTEGRALS
- .THQKVA
- *STEP CONTROL
- .THQLIN
- *STEP CONTROL
- .THQMIN
- *STEP CONTROL
- .THRCGR
- *OPTIMIZATION
- .THREE-PHOTON
- Cubic response calculation of
- absorption
- Cubic response calculation of
- transition moment
- Ground state-excited state three-photon
- .THRENR
- General input for CC:
- .THRESH
- Input description
| Construction of the supermatrix
| *CI INPUT
| *NEVPT2 INPUT
| *OPTIMIZATION
| *SCF INPUT
| Linear response calculation: *ABALNR
| Calculation of excitation energies:
| Linear response calculation: *LINRES
| Response calculation: *RESPON
| Translational and rotational invariance:
| Response equations for triplet
- .THREXC
- Calculation of excitation energies:
- .THRFAC
- Two-electron integrals using TWOINT:
- .THRLEQ
- General input for CC:
- .THRNRM
- Cubic response calculation: *CUBIC
- .THRPWF
- *CI INPUT
| *PRINT LEVELS
- .THRQ
- Integral sorting: *SORINT
- .THRSSY
- *ORBITAL INPUT
- .TIGHT STEP CONTROL
- *STEP CONTROL
- .TIME
- Two-electron integrals using TWOINT:
| Two-electron integrals using ERI:
| Right-hand sides for response
| Two-electron contributions: *TWOEXP
- .TITLE
- **WAVE FUNCTIONS
- .TOLERANCE
- Geometry optimization: *WALK
| *STEP CONTROL
- .TOLSC
- Calculation of excitation energies:
- .TOTSYM
- Equilibrium geometries
| General input to DALTON
- .TR FAC
- General: *OPTIMIZE
| General: *OPTIMIZE
- .TR LIM
- General: *OPTIMIZE
- .TRACI
- *OPTIMIZATION
- *TRANSFORMATION
- How to restart a
| General: **INTEGRALS
| Integral sorting: *SORINT
| Main input groups in
| no title
- .TRANSITION
- Ground state-excited state two-photon
- transition moment
- Electronic circular dichroism (ECD)
| Linear response
| Linear response
| Quadratic response
| SOPPA and SOPPA(CCSD) calculations
| Quadratic response calculation of
- between excited states
- Quadratic response calculation of
- Coupled Cluster
- Ground state-excited state transition
- excited states
- Coupled Cluster
- Transition moments between two
- linear response
- Linear response excitation energies
- one-photon
- Magnetic circular dichroism: *CCMCD
- second order
- Quadratic response calculation of
- second-order
- Ground state-excited state two-photon
- third-order
- Ground state-excited state three-photon
- three-photon
- Ground state-excited state three-photon
- two-photon
- Quadratic response
| Quadratic response calculation of
| Ground state-excited state two-photon
| Magnetic circular dichroism: *CCMCD
- transition state
- Potential energy surfaces
| Potential energy surfaces
| Transition states using the
| Level-shifted mode-following
| Intrinsic reaction coordinates
| Doing a dynamical walk
| General: *OPTIMIZE
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| General: **PROPERTIES
- transition strength
- Coupled Cluster
- Ground state-excited state transition
- excited states
- Coupled Cluster
- Transition moments between two
- third-order
- Ground state-excited state three-photon
- three-photon
- Ground state-excited state three-photon
- two-photon
- Ground state-excited state two-photon
- transition strengths
- Magnetic circular dichroism: *CCMCD
- translational invariance
- Translational and rotational invariance:
| Translational and rotational invariance:
| Translational and rotational invariance:
| Translational and rotational invariance:
- .TRAPRI
- Right-hand sides for response
- .TRASKI
- Right-hand sides for response
- .TRATES
- Right-hand sides for response
- .TRIPLE
- Calculation of excitation energies:
- .TRIPLET
- Linear response calculation: *LINEAR
| Linear response excitation energies
| Linear response excitation energies
| Linear response excitation energies
| Quadratic response calculation of
| Quadratic response calculation of
- triplet response
- Calculation of magnetic properties
| General considerations
- *TROINV
- Equilibrium geometries
| Vibrational Circular Dichroism calculations
| no title
- troubleshooting
- Running the DALTON test
- .TRPFLG
- General: **RESPONSE
| Linear response calculation: *LINEAR
| Linear response calculation: *LINEAR
| Linear response calculation: *LINEAR
| Linear response calculation: *LINEAR
- .TRPPRP
- Hyperfine coupling
- *TRPRSP
- Indirect nuclear spin-spin coupling
- .TRSTRG
- General: *OPTIMIZE
- .TRUST
- Doing a dynamical walk
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| Geometry optimization: *WALK
- .TRUST RADIUS
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| Geometry optimization: *WALK
| *STEP CONTROL
| *STEP CONTROL
| *STEP CONTROL
| *STEP CONTROL
- trust region
- Potential energy surfaces
| Equilibrium geometries
| Transition states using the
- .TRUSTR
- General: *OPTIMIZE
- .TSTDEN
- Ground state first-order properties:
- .TSTJEP
- Quadratic response calculation: *QUADRA
- two-electron integral
- General input to DALTON
| General input to DALTON
| General input to DALTON
| General
| General: **INTEGRALS
| Two-electron integrals using TWOINT:
| *TRANSFORMATION
- .TWO-PHOTON
- Quadratic response calculation of
- amplitude
- Quadratic response
| Quadratic response
- transition moment
- Quadratic response
| Quadratic response calculation of
| Ground state-excited state two-photon
- excited states
- Cubic response calculation of
| Excited state linear response
- *TWOEXP
- Equilibrium geometries
| Vibrational Circular Dichroism calculations
| no title
- *TWOINT
- Direct methods
| no title
| Two-electron integrals using TWOINT:
- .U12INT
- General: **INTEGRALS
- .U21INT
- General: **INTEGRALS
- .ULTRAF
- *DFT INPUT
- .UNCONT
- General: *READIN
- .USE O2
- Ground state-excited state two-photon
- .USE R2
- Quadratic response functions: *CCQR
- .USE X2
- Ground state-excited state two-photon
- .USECHI
- Cubic response functions: *CCCR
- .USELEF
- Excited state linear response
- .USEXKS
- Cubic response functions: *CCCR
- van der Waals radius
- Geometry analysis: *GEOANA
- .VCD
- The first calculation with
| Equilibrium geometries
| Calculation of magnetic properties
| Calculation of optical and
| Vibrational Circular Dichroism calculations
| Vibrational Circular Dichroism calculations
| General: **PROPERTIES
| General: **PROPERTIES
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Linear response calculation: *LINRES
| Translational and rotational invariance:
| Vibrational analysis: *VIBANA
| Vibrational analysis: *VIBANA
| A1: FChk2HES
- .VCLTHR
- R12 methods: *R12
- .VECLEN
- General input to DALTON
- *VIBANA
- The first calculation with
| Equilibrium geometries
| Vibrational frequencies
| Vibrational frequencies
| Vibrational Circular Dichroism calculations
| Vibrational Circular Dichroism calculations
| Numerical differentiation : **NMDDRV
| Numerical differentiation : **NMDDRV
| no title
| General: **PROPERTIES
| General: **PROPERTIES
| no title
- .VIBAVE
- Geometry optimization: *WALK
- vibrational analysis
- A CASSCF geometry optimization
| Equilibrium geometries
| Vibrational analysis: *VIBANA
- vibrational circular dichroism
- The first calculation with
| Equilibrium geometries
| Calculation of magnetic properties
| Calculation of optical and
| Vibrational Circular Dichroism calculations
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Calculation of Atomic Axial
| Translational and rotational invariance:
| Vibrational analysis: *VIBANA
- vibrational corrections
- Vibrational averaged properties
- vibrational excitation
- Calculating relative translational energy
- vibrational frequency
- Vibrational frequencies
| Parallel methods
- vibrationally averaged geometries
- Effective geometries
- vibrationally averaged properties
- Vibrational analysis: *VIBANA
- .VIRIAL
- *POPULATION ANALYSIS
- virial analysis
- *POPULATION ANALYSIS
- .VISUAL
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- visualization
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- .VR-BON
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- .VR-COR
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- .VR-EIG
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- .VR-SYM
- General: *OPTIMIZE
- .VR-VIB
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- .VRML
- General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
| General: *OPTIMIZE
- .VROA
- Raman intensities
| Vibrational Raman Optical Activity
| General: **PROPERTIES
| Linear response calculation: *LINRES
- VWN3
- Generic functionals
- VWN5
- Generic functionals
- *WALK
- Potential energy surfaces
| Potential energy surfaces
| Potential energy surfaces
| Equilibrium geometries
| Equilibrium geometries
| Equilibrium geometries
| Equilibrium geometries
| Equilibrium geometries
| Equilibrium geometries
| Transition states using the
| Transition states using the
| Transition states using the
| Level-shifted mode-following
| Level-shifted mode-following
| Raman intensities
| Raman intensities
| Vibrational Raman Optical Activity
| Vibrational Raman Optical Activity
| Geometry optimization
| Vibrational averaged properties
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General input to DALTON
| General: *OPTIMIZE
| no title
| Geometry optimization: *WALK
| General: **PROPERTIES
- wave function
- The DALTON.INP file
| Vibrational Raman Optical Activity
- .WAVE FUNCTIONS
- General input to DALTON
- .WEIGHTED RESIDUALS
- *CI INPUT
- .WEINBG
- General: **INTEGRALS
- .WESTA
- **WAVE FUNCTIONS
- .WRITEA
- Two-electron integrals using ERI:
- .WRTINT
- General: **PROPERTIES
- .WRTLIN
- General: *READIN
- .X2SKIP
- General input for CC:
- .X2TEST
- Quadratic response calculation: *QUADRA
| Quadratic response calculation of
| Quadratic response calculation of
- .XDDXR3
- General: **INTEGRALS
- .XSTNUM
- Numerical Gradients *CCGR
- .XSTSYM
- Numerical Gradients *CCGR
- .XYDEGE
- Quadratic response functions: *CCQR
- Z-matrix input
- The MOLECULE input file
| The MOLECULE input file
| MOLECULE input style
| MOLECULE input style
| MOLECULE input style
| Z-matrix input
| Z-matrix input
- .ZCMVAL
- General: *READIN
| General: *READIN
- .ZERGRD
- Geometry optimization: *WALK
| Geometry optimization: *WALK
- .ZERO
- Electronic g-tensors: .G-TENSOR
- zero-point vibrational corrections
- Vibrational averaged properties
- zero-point vibrational energy
- Vibrational frequencies
- .ZEROELEMENTS
- *CI INPUT
- .ZFS
- Zero field splitting
| no title
| Zero-field splitting: .ZFS
Dalton Manual - Release 1.2.1