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- Å;tex2html_html_special_mark_quot;ngström
- General MOLECULE input
- **DALTON
- General structure of the , Equilibrium geometries, Intrinsic reaction coordinates, Doing a dynamical walk, Raman intensities, General input module, General: **INTEGRALS
, General: **RESPONSE
- **DALTON INPUT
- General input to DALTON , End of General input:
- **FINAL
- General structure of the , General structure of the , Equilibrium geometries, Equilibrium geometries, Raman intensities, Vibrational Raman Optical Activity
- **GENERAL
- General input to DALTON
- **HERMIT
- General: **RESPONSE
- **INTEGRALS
- The DALTON.INP file, General structure of the , Input description, Input description, Input description, Input description, General, General, \normalfont\ttfamily **INTEGRALS
\index*INTEGRALS@\normalfont\ttfamily **INTEGRALS , End of input: *END , General: \normalfont\ttfamily **INTEGRALS
\index*INTEGRALS@\normalfont\ttfamily , General: **INTEGRALS
, General: **INTEGRALS
, One-electron integrals: *ONEINT
, General: *READIN
, Construction of the supermatrix , Construction of the supermatrix , Two-electron integrals: *TWOINT
, Two-electron integrals: *TWOINT
, *TRANSFORMATION
- **MOLORB
-
Transfer of molecular ,
Main input groups , *ORBITAL INPUT
, *ORBITAL INPUT
, *ORBITAL INPUT
, *ORBITAL INPUT
, \labelsec:ref-molorbinp \normalfont\ttfamily **MOLORB
\index*MOLORB@\normalfont\ttfamily
- **NATORB
-
Transfer of molecular ,
Main input groups , *ORBITAL INPUT
, *ORBITAL INPUT
- **PROPERTIES
- The DALTON.INP file, General structure of the , General structure of the , General structure of the , General structure of the , Equilibrium geometries, Dipole moment, Static and frequency dependent
, Magnetizabilities, Nuclear shielding constants, Rotational g tensor, General: \normalfont\ttfamily **PROPERTIES
\index*PROPERTIES@\normalfont\ttfamily
- **RESPONSE
- The DALTON.INP file, General structure of the , Hyperfine Coupling Tensors, \normalfont\ttfamily **RESPONSE
\index*RESPONSE@\normalfont\ttfamily **RESPONSE , End of input: *END , General: \normalfont\ttfamily **RESPONSE
\index*RESPONSE@\normalfont\ttfamily , General: **RESPONSE
- **START
- General structure of the , General structure of the , Equilibrium geometries
- **WAVE ;tex2html_html_special_mark_quot;FUNCTIONS
- *HF INPUT
- **WAVE FUNCTION
- Necessary input to , An input example , \labelsec:ig_hints Hints on the , How to restart ,
Transfer of molecular , General: **RESPONSE
- **WAVE FUNCTIONS
- General structure of the , Input description, Input description, Input description, Input description, General,
Main input groups , \labelref-geninp\normalfont\ttfamily **WAVE FUNCTIONS
\index*WAVE
- **WAVE;tex2html_html_special_mark_quot;FUNCTION
- Integral sorting: *SORINT
- **WAVE;tex2html_html_special_mark_quot;FUNCTIONS
- The DALTON.INP file
- .1STORD
- General: *MINIMIZE
- .2NDORD
- General: *MINIMIZE
- .5D7F9G
- *ORBITAL INPUT
- ABACUS
- Introduction, The DALTON.INP file, General structure of the , General structure of the , Static and frequency dependent
, Vibrational Circular Dichroism calculations, 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
, Geometry optimization: *WALK
, Construction of the supermatrix , *ORBITAL INPUT
, *ORBITAL INPUT
, *TRANSFORMATION
, Directives for evaluation of , Calculation of excitation energies:
- HERMIT
- Introduction, Redimensioning DALTON, The DALTON.INP file, General input to DALTON , General input to DALTON , General input to DALTON , General input to DALTON , General, General, General, General, General, *ORBITAL INPUT
, General: **PROPERTIES
- MOLECULE
- The \sc molecule\index\sc molecule , The MOLECULE input , The MOLECULE input , The MOLECULE input , The first calculation with , Doing a dynamical walk, General: **INTEGRALS
, Construction of the supermatrix , \sc molecule\index\sc molecule input , MOLECULE input style, MOLECULE input style, MOLECULE input style, General \sc molecule\index\sc molecule , General MOLECULE input, Using the basis set
- RESPONSE
- Introduction, The DALTON.INP file, A parallel cubic response , 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, *ORBITAL INPUT
, *ORBITAL INPUT
, *TRANSFORMATION
, General: **PROPERTIES
, General, **RESPONSE
directives
- 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: **INTEGRALS
, Integral sorting: *SORINT
, Right-hand sides for response , Right-hand sides for response
- AAT
- Vibrational Circular Dichroism calculations, 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 , Calculation of Atomic Axial , A1: FChk2HES
- *ABALNR
- Raman intensities, Raman intensities, Static and frequency dependent
, Static and frequency dependent
, Vibrational Raman Optical Activity , Vibrational Raman Optical Activity , Vibrational Raman Optical Activity , General: **PROPERTIES
, General: **PROPERTIES
- .ABSORPTION
- *OPTIMIZATION
- .ABUNDA
- Indirect nuclear spin-spin couplings:
- abundance
- Indirect nuclear spin-spin coupling
, Indirect nuclear spin-spin couplings:
- active electrons
- *CONFIGURATION INPUT
- active orbital
- *CONFIGURATION INPUT
- active space
- Wave function input , Wave function input
- .ACTROT
- *OPTIMIZATION
- .ALFA
- Raman intensities, Static and frequency dependent
, General: **PROPERTIES
- .ALL
- *POPULATION ANALYSIS
- .ALLCOM
- Right-hand sides for response
- .ALWAYS ABSORPTION
- *OPTIMIZATION
- .ANGLES
- Geometry analysis: *GEOANA
- .ANGLON
- General: **INTEGRALS
- .ANGMOM
- General: **INTEGRALS
- angular momentum
- General: **INTEGRALS
, Linear reponse calculation: *LINEAR
- ANO basis set
- The MOLECULE input , MOLECULE input style, Using the basis set , Using the basis set , The basis sets supplied
- ANO;tex2html_html_special_mark_quot;basis set
- Using the basis set
- .AO DELETE
- *ORBITAL INPUT
- .AOMAT
- Right-hand sides for response
- AOPROPER
- General: **INTEGRALS
- .APROP
- Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- APT
- A CASSCF geometry optimization, Infrared (IR) intensities, Dipole gradient based population , General: **PROPERTIES
- .ASPIN
- Quadratic response calculation: *QUADRA
- ATOMBASIS
- The MOLECULE input , Using the basis set
- 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 axial;tex2html_html_special_mark_quot;tensor
- A1: FChk2HES
- atomic integrals
- Introduction, The DALTON.INP file, General structure of the
- atomic polar tensor
- Dipole gradient based population , General: **PROPERTIES
- atomic polar;tex2html_html_special_mark_quot;tensor
- A CASSCF geometry optimization, Infrared (IR) intensities
- .AUTOCCUPATION
- *HF INPUT
- auxillary files
- The first calculation with , The first calculation with
- *AUXILLIARY INPUT
-
Main input groups , \labelref-auxinp\normalfont\ttfamily *AUXILLIARY INPUT
\indexAUXILLIARY
- .AVERAGE
- *ORBITAL INPUT
, *ORBITAL INPUT
- .BAKER
- General: *MINIMIZE
- basis function
- General MOLECULE input
- basis functions, shell;tex2html_html_special_mark_quot;of
- Parallel calculations : *PARALL
- .BASIS SET
- The first calculation with , General: *MINIMIZE
, General: *MINIMIZE
, **WAVE FUNCTIONS
, **WAVE FUNCTIONS
- basis set library
- Installing the program using , MOLECULE input style
- basis set quality
- General: **RESPONSE
- basis set superposition error
- Doing a dynamical walk, Calculating relative translational energy
- basis set;tex2html_html_special_mark_quot;library
- General MOLECULE input, Using the basis set
- basis;tex2html_html_special_mark_quot;set library
- MOLECULE input style, Using the basis set
- .BFGS
- Equilibrium geometries, Equilibrium geometries, General: *MINIMIZE
, General: *MINIMIZE
- BFGS update
- General: *MINIMIZE
, General: *MINIMIZE
- .BFREQ
- Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- bond angle
- Geometry analysis: *GEOANA
, Geometry analysis: *GEOANA
- bond distance
- Geometry analysis: *GEOANA
- bonded atoms
- General: *MINIMIZE
- .BPROP
- Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- .BSPIN
- Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
- BSSE
- Doing a dynamical walk, Calculating relative translational energy
- bug fixes
- General description of the
- bugs
- Reporting bugs and user
- building an executable
- Installing the program using
- .C10ATM
- Spherical multipole moments: *C6
, Spherical multipole moments: *C6
- .C10LMO
- Spherical multipole moments: *C6
, Spherical multipole moments: *C6
- .C10SPH
- Spherical multipole moments: *C6
, Spherical multipole moments: *C6
- .C2DIIS
- *HF INPUT
, *HF INPUT
- *C6
- Spherical multipole moments: \normalfont\ttfamily
- .C6ATM
- Spherical multipole moments: *C6
, Spherical multipole moments: *C6
- .C6LMO
- Spherical multipole moments: *C6
, Spherical multipole moments: *C6
- .C6SPH
- Spherical multipole moments: *C6
, Spherical multipole moments: *C6
, Spherical multipole moments: *C6
, Spherical multipole moments: *C6
- .C8ATM
- Spherical multipole moments: *C6
, Spherical multipole moments: *C6
- .C8LMO
- Spherical multipole moments: *C6
, Spherical multipole moments: *C6
- .C8SPH
- Spherical multipole moments: *C6
, Spherical multipole moments: *C6
- C;tex2html_html_special_mark_quot;preprocessor
- Hardware/software
supported
- .CANONI
- *PRINT LEVELS
- canonical orbital
- *HF INPUT
, *PRINT LEVELS
- canonical;tex2html_html_special_mark_quot;orbital
- *MP2 INPUT
- carbon monoxide
- Wave function input
- .CARMOM
- General: **INTEGRALS
, General: **INTEGRALS
- .CARTES
- General: *MINIMIZE
, General: *MINIMIZE
- cartesian basis function
- General MOLECULE input
- cartesian coordinate
- The MOLECULE input , Equilibrium geometries, Vibrational frequencies, Vibrational Raman Optical Activity , General: *MINIMIZE
, General: *MINIMIZE
- cartesian coordinate input
- MOLECULE input style, MOLECULE input style, Cartesian geometry input
- cartesian;tex2html_html_special_mark_quot;coordinate
- General: *MINIMIZE
- cartesian;tex2html_html_special_mark_quot;coordinate input
- Cartesian geometry input
- .CAS SPACE
- *CONFIGURATION INPUT
- CASSCF
- A CASSCF geometry optimization, Getting the wave function , An input example , Wave function input , Wave function input , *CONFIGURATION INPUT
- .CAVITY
- General considerations, Input description, Input description, *SOLVENT INPUT
- cavity origin
- One-electron integrals: *ONEINT
- cavity radius
- *SOLVENT INPUT
- cavity;tex2html_html_special_mark_quot;origin
- General: **PROPERTIES
- .CAVORG
- One-electron integrals: *ONEINT
, General: **PROPERTIES
- center of mass
- Magnetizabilities, Nuclear shielding constants, Rotational g tensor, Vibrational Raman Optical Activity , General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
- center of mass function
- General: *READIN
- center of;tex2html_html_special_mark_quot;mass
- One-electron integrals: *ONEINT
- .CFREQ
- Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- charge of atom
- Cartesian geometry input, Z-matrix input
- charge of molecule
- *HF INPUT
- charge of;tex2html_html_special_mark_quot;molecule
- General MOLECULE input
- chirality number
- Vibrational analysis: *VIBANA
- CI
- Getting the wave function , Geometry optimizations using non-variational , Geometry optimization: *WALK
, **WAVE FUNCTIONS
, **WAVE FUNCTIONS
, *CI INPUT
, *CONFIGURATION INPUT
, *CONFIGURATION INPUT
, *HF INPUT
, General: **RESPONSE
- *CI INPUT
-
Main input groups , \labelref-cicinp\normalfont\ttfamily *CI INPUT
\indexCI
- .CI PHP MATRIX
- *OPTIMIZATION
- *CI VECTOR
-
Main input groups , \labelref-civinp\normalfont\ttfamily *CI VECTOR
\indexCI , *OPTIMIZATION
- CID
- Vibrational analysis: *VIBANA
- .CIDENSITY
- *CI INPUT
- .CINO
- *CI INPUT
- circular intensity differential
- Vibrational analysis: *VIBANA
- .CIROOTS
- *CI INPUT
, *CI INPUT
- .CM FUN
- General: *READIN
, General: *READIN
- .CM-1
- General: **INTEGRALS
- .CM-2
- General: **INTEGRALS
- .CMOMAX
- *ORBITAL INPUT
- comments
- General structure of the
- communication
- Parallel calculations : *PARALL
- .COMPAR
- Translational and rotational invariance:
- .CONDIT
- General: *MINIMIZE
- *CONFIGURATION INPUT
-
Main input groups , \labelref-wavinp\normalfont\ttfamily *CONFIGURATION INPUT
\indexCONFIGURATION , *HF INPUT
, *HF INPUT
, *OPTIMIZATION
- configuration interaction
- Geometry optimization: *WALK
, *CI INPUT
, *CONFIGURATION INPUT
, *CONFIGURATION INPUT
, General: **RESPONSE
- configuration state function
- Wave function input , *OPTIMIZATION
, *OPTIMIZATION
- configuration, start
- *CI VECTOR
- configuration;tex2html_html_special_mark_quot; interaction
- **WAVE FUNCTIONS
- configuration;tex2html_html_special_mark_quot;interaction
- Getting the wave function , Geometry optimizations using non-variational , *HF INPUT
- configure script
- Installing the program using
- contracted basis function
- Cartesian geometry input
- contraction coefficient
- Cartesian geometry input
- convergence criteria
- Equilibrium geometries, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
- convergence threshold
- An input example , How to restart , Vibrational Raman Optical Activity
- Convex
- Hardware/software
supported
- core hole
- Wave function input , *HF INPUT
, *HF INPUT
, *HF INPUT
, *HF INPUT
, *OPTIMIZATION
, *OPTIMIZATION
- core;tex2html_html_special_mark_quot;hole
- Wave function input
- .COREHOLE
- *HF INPUT
, *HF INPUT
, *HF INPUT
, *HF INPUT
, *HF INPUT
, *OPTIMIZATION
, *OPTIMIZATION
, *OPTIMIZATION
- .CORERELAX
- *HF INPUT
, *OPTIMIZATION
, *OPTIMIZATION
, *OPTIMIZATION
- correctness
- Reporting bugs and user
- correlating orbitals
- *MP2 INPUT
- cosine integral
- General: **INTEGRALS
- Cotton-Mouton
- The first calculation with
- .CPROP
- Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- Cray
- Hardware/software
supported, Hardware/software
supported
- Cray-T3D
- Hardware/software
supported
- Cray-T3E
- Hardware/software
supported
- CSF
- Wave function input , *OPTIMIZATION
, *OPTIMIZATION
- .CSPIN
- Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
- *CUBIC
- Cubic response calculation: \normalfont\ttfamily
- cubic response
- A parallel cubic response , Cubic response calculation: *CUBIC
, Cubic response calculation: *CUBIC
, Cubic response calculation: *CUBIC
- cubic;tex2html_html_special_mark_quot;response
- General considerations, Cubic response
- .D1DIAG
- Response calculation: *RESPON
- 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 correction
- General: **PROPERTIES
- Darwin integral
- General: **INTEGRALS
- Darwin;tex2html_html_special_mark_quot;correction
- General: **PROPERTIES
- Davidson algorithm
- *OPTIMIZATION
, *OPTIMIZATION
- .DC-KER
- Cubic response calculation: *CUBIC
- .DC-SHG
- Cubic response calculation: *CUBIC
- .DEBUG
- Parallel calculations : *PARALL
- DEC-Alpha
- Hardware/software
supported
- .DECREMENT FACTOR
- *STEP CONTROL
- define
- New versionspatches
- .DEGREE
- Parallel calculations : *PARALL
, Parallel calculations : *PARALL
- .DELETE
- *ORBITAL INPUT
- delete orbitals
- *ORBITAL INPUT
, *ORBITAL INPUT
- depolarization ratio
- Raman intensities, Vibrational Raman Optical Activity
- determinants
- Wave function input , **WAVE FUNCTIONS
, *CI VECTOR
, *CI VECTOR
, *OPTIMIZATION
, *OPTIMIZATION
, *OPTIMIZATION
, *OPTIMIZATION
- .DFP
- General: *MINIMIZE
- DFP update
- General: *MINIMIZE
- .DFREQ
- Cubic response calculation: *CUBIC
- .DIAGTD
- Right-hand sides for response
- diamagnetic magnetizability
- 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: **PROPERTIES
, One-electron expectation values:
, Indirect nuclear spin-spin couplings:
- diamagnetic;tex2html_html_special_mark_quot;magnetizability
- General: **INTEGRALS
, General: **INTEGRALS
- diamagnetic;tex2html_html_special_mark_quot;spin-orbit
- One-electron expectation values:
- .DIASUS
- General: **INTEGRALS
- .DIELEC
- *SOLVENT INPUT
- .DIELECTRIC
- Input description
- dielectric constant
- Input description, *SOLVENT INPUT
, *SOLVENT INPUT
, *SOLVENT INPUT
, *SOLVENT INPUT
, *SOLVENT INPUT
- 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 , Wave function input , *HF INPUT
, *HF INPUT
- DIIS error vector
- *HF INPUT
- DIIS iteration
- *HF INPUT
- *DIPCTL
- Vibrational Circular Dichroism calculations
- .DIPGRA
- Infrared (IR) intensities, General: **PROPERTIES
, General: **PROPERTIES
- .DIPLEN
- General: **INTEGRALS
, General: **RESPONSE
, Linear reponse calculation: *LINEAR
, Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- .DIPLNX
- Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- .DIPLNY
- Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- .DIPLNZ
- Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- .DIPMAG
- Linear reponse calculation: *LINEAR
- .DIPMOM
- *POPULATION ANALYSIS
- dipole gradient
- A CASSCF geometry optimization, Infrared (IR) intensities, General: **PROPERTIES
, General: **PROPERTIES
, 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
, Linear reponse calculation: *LINEAR
, Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
, Cubic response calculation: *CUBIC
, Cubic response calculation: *CUBIC
, Cubic response calculation: *CUBIC
- dipole length integral
- Input description
- dipole moment
- Electric properties, Dipole moment, Input description, *POPULATION ANALYSIS
- dipole origin
- General: **INTEGRALS
, General: **PROPERTIES
, General: **PROPERTIES
- dipole velocity
- General: **INTEGRALS
, Linear reponse calculation: *LINEAR
- dipole;tex2html_html_special_mark_quot;gradient
- Equilibrium geometries, Dipole gradient based population
- dipole;tex2html_html_special_mark_quot;moment
- General considerations
- dipole;tex2html_html_special_mark_quot;strength
- Calculation of excitation energies:
- .DIPORG
- General: **INTEGRALS
, General: **PROPERTIES
- .DIPSTR
- Electronic circular dichroism (ECD)
- .DIPVEL
- General: **INTEGRALS
, General: **RESPONSE
, Linear reponse calculation: *LINEAR
- .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
- .DISPLA
- Geometry optimizations using non-variational , Raman intensities, Vibrational Raman Optical Activity , General: *MINIMIZE
, Geometry optimization: *WALK
, Geometry optimization: *WALK
- displacement of atom
- Geometry optimization: *WALK
- .DONEXT
- Response calculation: *RESPON
- .DOUBLE
- Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- double residue
- Quadratic response, Cubic response, Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- .DPROP
- Cubic response calculation: *CUBIC
- .DSO
- General: **INTEGRALS
, 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
, Geometry optimization: *WALK
, General: **PROPERTIES
, General: **PROPERTIES
- ECD
- Calculation of magnetic properties, Calculation of optical and , Electronic circular dichroism (ECD) , Electronic circular dichroism (ECD) , General: **PROPERTIES
, General: **PROPERTIES
, Calculation of excitation energies: , Calculation of excitation energies:
- 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
- Geometry optimization: *WALK
- electric field at nucleus
- One-electron expectation values:
- electric field gradient
- Nuclear quadrupole coupling constants, General: **INTEGRALS
- electric field, external
- Input description, General: **INTEGRALS
, General: **INTEGRALS
- electric field;tex2html_html_special_mark_quot;gradient
- Electric properties, Quadrupole moment, One-electron expectation values:
- electric-field induced Kerr
- Cubic response calculation: *CUBIC
- electric-field induced SHG
- Cubic response calculation: *CUBIC
- electric;tex2html_html_special_mark_quot; field at nucleus
- General: **INTEGRALS
- electric;tex2html_html_special_mark_quot;dipole
- General: **INTEGRALS
, General: **INTEGRALS
- electric;tex2html_html_special_mark_quot;field gradient
- General: **INTEGRALS
- electron hole
- *CONFIGURATION INPUT
- electronic circular dichroism
- Calculation of magnetic properties, Calculation of optical and , Electronic circular dichroism (ECD) , General: **PROPERTIES
, Calculation of excitation energies:
- electronic excitation
- Electronic circular dichroism (ECD) , Electronic circular dichroism (ECD) , Linear response, General: **PROPERTIES
, General: **PROPERTIES
, Calculation of excitation energies:
- electronic;tex2html_html_special_mark_quot;circular dichroism
- Calculation of excitation energies:
- electronic;tex2html_html_special_mark_quot;excitation
- Linear response, Calculation of excitation energies:
- .ELECTRONS
- *HF INPUT
- .ELECTRONS (active)
- *CONFIGURATION INPUT
- electrons in molecule
- *HF INPUT
- .ENCODE
- Parallel calculations : *PARALL
- *END OF
- General structure of the , End of General input: , End of General input: , General, End of input: \normalfont\ttfamily , End of input: *END , End of input: \normalfont\ttfamily , End of input: \normalfont\ttfamily , End of input: *END
- .ENERGY
- General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
- energy change
- General: *MINIMIZE
- equation of motion
- Geometry optimization: *WALK
- equilibrium structure
- Potential energy surfaces
- ESR
- Hyperfine Coupling Tensors, Hyperfine Coupling Elements: \normalfont\ttfamily , Hyperfine Coupling Elements: *ESR
- ethane
- Transition states following a
- .EXACTDIAGONAL
- *OPTIMIZATION
- .EXCITA
- Electronic circular dichroism (ECD) , Electronic circular dichroism (ECD) , General: **PROPERTIES
, General: **PROPERTIES
, Linear response calculation:
- excitation energy
- General: **PROPERTIES
, Calculation of excitation energies: , Calculation of excitation energies: , Calculation of excitation energies: , Linear reponse calculation: *LINEAR
- excitation energy,;tex2html_html_special_mark_quot;triplet
- Calculation of excitation energies:
- excited state
- Wave function input , Wave function input , Quadratic response, Cubic response, *OPTIMIZATION
, Linear reponse calculation: *LINEAR
- excited state polarizability
- Cubic response calculation: *CUBIC
- excited;tex2html_html_special_mark_quot;state
- Equilibrium geometries
- *EXPECT
- Magnetizabilities, Indirect nuclear spin-spin coupling
- .EXPFCK
- General: **PROPERTIES
- .EXPIKR
- General: **INTEGRALS
- .FC
- General: **INTEGRALS
- .FC MVO
- *HF INPUT
- .FCKPRI
- Right-hand sides for response
- .FCKSKI
- Right-hand sides for response
- Fermi contact
- Indirect nuclear spin-spin coupling
, General: **INTEGRALS
, General: **INTEGRALS
, Indirect nuclear spin-spin couplings: , Indirect nuclear spin-spin couplings: , Response equations for triplet
- Fermi;tex2html_html_special_mark_quot;contact
- Hyperfine Coupling Tensors, General: **PROPERTIES
, Indirect nuclear spin-spin couplings:
- .FIELD
- Input description
- .FIELD TERM
- *HAMILTONIAN
, *HAMILTONIAN
- .FINAL LEVEL
- *TRANSFORMATION
- final;tex2html_html_special_mark_quot; polarization
- *SOLVENT INPUT
- finite difference
- Equilibrium geometries
- finite field
- Finite field calculations, Input description, General: **PROPERTIES
- finite;tex2html_html_special_mark_quot;field
- *HAMILTONIAN
- .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: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, Vibrational analysis: *VIBANA
- first-order;tex2html_html_special_mark_quot;optimization
- General: *MINIMIZE
, General: *MINIMIZE
- .FLAGS
- **WAVE FUNCTIONS
- fluoromethane
- Vibrational Raman Optical Activity
- .FOCK ITERATIONS
- *HF INPUT
- .FOCKDIAGONAL
- *OPTIMIZATION
- .FOCKONLY
- *OPTIMIZATION
- .FORM18
-
Transfer of molecular
- formaldehyde
- Doing a dynamical walk, Doing a dynamical walk
- fort.21
- The first calculation with , The first calculation with , How to restart , Wave function input , Wave function input , Wave function input
- FORTRAN 77
- Hardware/software
supported
- .FRAGME
- Doing a dynamical walk, Geometry optimization: *WALK
- .FREEZE ORBITALS
- *ORBITAL INPUT
- .FREQUE
- Static and frequency dependent
, Linear response calculation:
, Cubic response calculation: *CUBIC
- .FREQUENCIES
- Linear reponse calculation: *LINEAR
, Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- frequency
- Quadratic response, General: **PROPERTIES
, Linear response calculation:
, Linear response calculation:
, Linear reponse calculation: *LINEAR
, Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
, Cubic response calculation: *CUBIC
- frozen core
- Wave function input , Wave function input
- frozen core hole
- *OPTIMIZATION
, *OPTIMIZATION
- .FROZEN CORE ORBITALS
- *HF INPUT
, *ORBITAL INPUT
- frozen orbitals
- *ORBITAL INPUT
, *ORBITAL INPUT
- frozen;tex2html_html_special_mark_quot;core hole
- *HF INPUT
- .FSTTES
- Right-hand sides for response
- gauge origin
- Calculation of magnetic properties, Magnetizabilities, Nuclear shielding constants, Calculation of optical and , Vibrational Circular Dichroism calculations, Vibrational Circular Dichroism calculations, Vibrational Raman Optical Activity , General: **INTEGRALS
, General: **INTEGRALS
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
- gauge;tex2html_html_special_mark_quot;origin
- General: **PROPERTIES
- .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
, One-electron expectation values:
- .GD
- Translational and rotational invariance:
- .GDHAM
- Right-hand sides for response
- .GDYPRI
- Right-hand sides for response
- .GDYSKI
- Right-hand sides for response
- *GEOANA
- Equilibrium geometries, Vibrational Circular Dichroism calculations, Geometry analysis: \normalfont\ttfamily *GEOANA
- geometry iteration
- Intrinsic reaction coordinates, Doing a dynamical walk, General input to DALTON
- geometry optimization
- General structure of the , General input to DALTON , General: *MINIMIZE
, General: *MINIMIZE
, General: **PROPERTIES
- geometry walk
- Potential energy surfaces, General input to DALTON
- geometry;tex2html_html_special_mark_quot;iteration
- Raman intensities, General: *MINIMIZE
- geometry;tex2html_html_special_mark_quot;optimization
- A CASSCF geometry optimization, Geometry optimization
- *GETSGY
- Equilibrium geometries, Magnetizabilities, Indirect nuclear spin-spin coupling
, Vibrational Circular Dichroism calculations, Electronic circular dichroism (ECD) , Right-hand sides for response
- .GOOD RATIO
- *STEP CONTROL
- .GRADIE
- General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
- gradient
- General: **PROPERTIES
, General: **PROPERTIES
, 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
- gradient extremal
- Potential energy surfaces, Transition states using the , Transition states following a , Transition states following a , Geometry optimization: *WALK
- gradient;tex2html_html_special_mark_quot;extremal
- Level-shifted mode-following, Geometry optimization: *WALK
- .GRAM-SCHMIDT ORTHONORMALIZATION
- *ORBITAL INPUT
- .GRDEXT
- Transition states following a , Geometry optimization: *WALK
- .GRDINI
- General: *MINIMIZE
- .GROSSALL
- *POPULATION ANALYSIS
- .GROSSMO
- *POPULATION ANALYSIS
- Hückel
- Wave function input , Wave function input , *HF INPUT
, *HF INPUT
- .H1VIRTUALS
- *HF INPUT
- *HAMILTONIAN
- Input description,
Main input groups ,
Main input groups , \labelref-haminp\normalfont\ttfamily *HAMILTONIAN
\indexHAMILTONIAN@\normalfont\ttfamily *HAMILTONIAN
- Hardware/software support
- textbf
- .HARMON
- Geometry optimization: *WALK
- Hartree-Fock
- Getting the wave function , Wave function input , Wave function input , Direct methods, General considerations, General input to DALTON , General input to DALTON , General input to DALTON , General MOLECULE input, **WAVE FUNCTIONS
, *HF INPUT
, *HF INPUT
, *HF INPUT
, *HF INPUT
, Calculation of excitation energies:
- Hartree-Fock occupation
- A parallel cubic response , Wave function input , *HF INPUT
- Hartree-Fock;tex2html_html_special_mark_quot; occupation
- *HF INPUT
- Hartree-Fock;tex2html_html_special_mark_quot;occupation
- General MOLECULE input
- .HBDO
- General: **INTEGRALS
- .HDO
- General: **INTEGRALS
- .HDOBR
- General: **INTEGRALS
, General: **INTEGRALS
- .HDOBRT
- General: **INTEGRALS
- .HESFIL
- Vibrational Raman Optical Activity , General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, Vibrational analysis: *VIBANA
, Vibrational analysis: *VIBANA
, Vibrational analysis: *VIBANA
- .HESPUN
- The first calculation with , Vibrational analysis: *VIBANA
, Vibrational analysis: *VIBANA
- Hessian
- Hardware/software
supported, 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 , Geometry optimization: *WALK
, General: **PROPERTIES
, General: **PROPERTIES
, 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
, Vibrational analysis: *VIBANA
, A1: FChk2HES
- Hessian eigenvalue
- Transition states following a , Level-shifted mode-following
- Hessian index
- Transition states following a , Level-shifted mode-following, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, Geometry optimization: *WALK
- hessian reinitialization
- General: *MINIMIZE
- Hessian update
- Equilibrium geometries, Equilibrium geometries, General: *MINIMIZE
, General: *MINIMIZE
- Hessian, initial
- General: *MINIMIZE
- Hessian;tex2html_html_special_mark_quot;reinitialization
- General: *MINIMIZE
, General: *MINIMIZE
- .HF
- Getting the wave function , Wave function input , Wave function input , Direct methods, General considerations, General input to DALTON , General input to DALTON , General input to DALTON , General MOLECULE input, **WAVE FUNCTIONS
, **WAVE FUNCTIONS
, **WAVE FUNCTIONS
, *HF INPUT
, *HF INPUT
, *HF INPUT
, *HF INPUT
, *HF INPUT
, Calculation of excitation energies: , General: **RESPONSE
- *HF INPUT
-
Main input groups , \labelref-rhfinp\normalfont\ttfamily *HF INPUT
\indexHF
- .HF OCCUPATION
- A parallel cubic response , Wave function input , General MOLECULE input, *HF INPUT
, *HF INPUT
, *HF INPUT
, *HF INPUT
- HF, quadratic convergent
- *HF INPUT
, *HF INPUT
, *HF INPUT
- .HF;tex2html_html_special_mark_quot; OCCUPATION
- *HF INPUT
- .HIRPA
- General: **RESPONSE
- hydrogen
- Doing a dynamical walk
- hyperfine coupling
- Hyperfine Coupling Tensors, Hyperfine Coupling Elements: *ESR
- hyperfine;tex2html_html_special_mark_quot;coupling
- Hyperfine Coupling Tensors, General considerations
- I/O-problems
- Installing the program using
- IBM-AIX
- Hardware/software
supported
- .ICEDIF
- Direct methods, Parallel methods, Two-electron integrals: *TWOINT
- .IDRI
- Cubic response calculation: *CUBIC
- .IFTHRS
- Direct methods, Parallel methods, Two-electron integrals: *TWOINT
- .IMAGE
- General structure of the , Transition states using the , Geometry optimization: *WALK
- image surface
- Transition states using the , Transition states using the , Intrinsic reaction coordinates, Geometry optimization: *WALK
- image surface,trust region
- Transition states using the
- image;tex2html_html_special_mark_quot;surface
- Potential energy surfaces
- inactive orbital
- *CONFIGURATION INPUT
, *HF 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
- .INERSF
- Non-equilibrium solvation, *SOLVENT INPUT
- .INERSFINAL
- *SOLVENT INPUT
- .INERSI
- Non-equilibrium solvation, *SOLVENT INPUT
, *SOLVENT INPUT
- .INERSINITIAL
- *SOLVENT INPUT
- inertial;tex2html_html_special_mark_quot; polarization
- *SOLVENT INPUT
- .INIRED
- General: *MINIMIZE
, General: *MINIMIZE
- .INITEV
- General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
- .INITHE
- General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
- initial Hessian
- General: *MINIMIZE
, General: *MINIMIZE
- .INPTES
- General input to DALTON , General: **INTEGRALS
, General: **PROPERTIES
, General: **RESPONSE
- input card
- General structure of the
- install directory
- Installing the program using
- INSTALL_WRKMEM
- Memory requirements
- integral label
- General: **INTEGRALS
- integral presorting
- Acknowledgement
- integral screening
- Direct methods, Parallel methods, Two-electron integrals: *TWOINT
- integral sort
- General input to DALTON , General: **INTEGRALS
- integral transformation
- How to restart , *TRANSFORMATION
, *TRANSFORMATION
- integral;tex2html_html_special_mark_quot;transformation
- Acknowledgement
- .INTEGRALS
- General input to DALTON
- integrals;tex2html_html_special_mark_quot;sort
- Integral sorting: *SORINT
- Intel Paragon
- Hardware/software
supported
- .INTERA
- General: *MINIMIZE
- interactive geometry;tex2html_html_special_mark_quot;optimization
- General: *MINIMIZE
- .INTERFACE
- **WAVE FUNCTIONS
, *TRANSFORMATION
- interface file
- **WAVE FUNCTIONS
- intgral screening
- Two-electron integrals: *TWOINT
- .INTPRI
- Right-hand sides for response , Response equations for triplet , Two-electron contributions: *TWOEXP
- intrinsic reaction coordinate
- The first calculation with , Potential energy surfaces, General input to DALTON , Geometry optimization: *WALK
, Geometry optimization: *WALK
- intrinsic reaction;tex2html_html_special_mark_quot;coordinate
- Intrinsic reaction coordinates, Geometry optimization: *WALK
, Geometry optimization: *WALK
- .INTSKI
- Right-hand sides for response , Two-electron contributions: *TWOEXP
- .INTSYM
- Integral sorting: *SORINT
- inversion
- General MOLECULE input
- .IO PRI
- Integral sorting: *SORINT
- .IPRAVE
- *PRINT LEVELS
- .IPRCIX
- *PRINT LEVELS
- .IPRCNO
- *OPTIMIZATION
, *PRINT LEVELS
- .IPRDIA
- *PRINT LEVELS
- .IPRDNS
- *PRINT LEVELS
- .IPRERR
- *PRINT LEVELS
- .IPRFCK
- *PRINT LEVELS
- .IPRKAP
- *PRINT LEVELS
- .IPRSIG
- *PRINT LEVELS
- .IPRSOL
- *PRINT LEVELS
- IR intensity
- A CASSCF geometry optimization, Infrared (IR) intensities, General: **PROPERTIES
- IR;tex2html_html_special_mark_quot;intensity
- Molecular vibrations and rotations, General: **PROPERTIES
, 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
- Intrinsic reaction coordinates, Doing a dynamical walk, Vibrational frequencies, Vibrational Raman Optical Activity , Geometry optimization: *WALK
, Geometry optimization: *WALK
, Geometry optimization: *WALK
, General: **PROPERTIES
, General: **PROPERTIES
, Vibrational analysis: *VIBANA
- isotopic constitution
- Transition states following a , Vibrational Raman Optical Activity , Geometry optimization: *WALK
, General: **PROPERTIES
- isotopic;tex2html_html_special_mark_quot;constitution
- Vibrational frequencies, Vibrational analysis: *VIBANA
- .ITERAT
- Doing a dynamical walk, Vibrational Raman Optical Activity , General input to DALTON
- iteration number
- General input to DALTON
- iteration;tex2html_html_special_mark_quot;number
- General input to DALTON
- .KEEPSY
- Geometry optimization: *WALK
, Geometry optimization: *WALK
- .KERR
- Quadratic response calculation: *QUADRA
- Kerr effect
- Quadratic response calculation: *QUADRA
- .KINENE
- General: **INTEGRALS
- kinetic;tex2html_html_special_mark_quot;energy
- General: **INTEGRALS
- .LEVEL
- *TRANSFORMATION
- *LINEAR
- Linear reponse calculation: \normalfont\ttfamily , Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- linear dependence
- *ORBITAL INPUT
- linear molecule
- Spherical multipole moments: *C6
- linear response
- Raman intensities, Static and frequency dependent
, Static and frequency dependent
, General considerations, General: **PROPERTIES
, Linear response calculation:
, Linear response calculation:
, Calculation of excitation energies: , Linear response calculation:
, **RESPONSE
directives, Linear reponse calculation: *LINEAR
, Linear reponse calculation: *LINEAR
, Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
- linear;tex2html_html_special_mark_quot;response
- Static and frequency dependent
, General considerations, Linear response, General: **PROPERTIES
- *LINRES
- Magnetizabilities, Indirect nuclear spin-spin coupling
, Vibrational Circular Dichroism calculations
- Linux
- Hardware/software
supported
- load;tex2html_html_special_mark_quot;balancing
- Parallel calculations : *PARALL
- locally dense;tex2html_html_special_mark_quot;basis set
- Using the basis set
- 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: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, One-electron expectation values:
, One-electron expectation values:
- London;tex2html_html_special_mark_quot;orbitals
- General: **INTEGRALS
, General: **INTEGRALS
, General: **INTEGRALS
, General: **PROPERTIES
- .LONMOM
- General: **INTEGRALS
- Mø;tex2html_html_special_mark_quot;ller-Plesset
- Wave function input , General input to DALTON , Geometry optimization: *WALK
, General MOLECULE input, *HF INPUT
- Møller-Plesset
- Getting the wave function , Wave function input , Wave function input , Geometry optimizations using non-variational , **WAVE FUNCTIONS
, *HF INPUT
, *HF INPUT
, *HF INPUT
, *MP2 INPUT
- .MAGMOM
- General: **INTEGRALS
, General: **INTEGRALS
- .MAGNET
- Magnetizabilities, General: **PROPERTIES
, General: **PROPERTIES
- magnetic field
- General: **INTEGRALS
, General: **INTEGRALS
- magnetic moment
- Indirect nuclear spin-spin coupling
, General: **INTEGRALS
, General: **INTEGRALS
, General: **INTEGRALS
, General: **INTEGRALS
- magnetizability
- Hardware/software
supported, A CASSCF geometry optimization, Quadrupole moment, Calculation of magnetic properties, Magnetizabilities, Input description, General considerations, General: **PROPERTIES
, General: **PROPERTIES
, One-electron expectation values:
, Linear response calculation:
- magnetizability polarizability
- The first calculation with
- magnetizability;tex2html_html_special_mark_quot; polarizability
- A3: ODCPROG
- mailing list
- General description of the , New versionspatches, Reporting bugs and user
- Makefile
- Installing the program using
- Makefile.config
- Installing the program using , Installing the program using , Installing the program using
- mass spectrometry
- Calculating relative translational energy
- mass-velocity
- General: **INTEGRALS
- mass-velocity correction
- General: **PROPERTIES
, General: **PROPERTIES
- mass-weighted coordinate
- Transition states following a , Level-shifted mode-following, Intrinsic reaction coordinates, General: **PROPERTIES
- mass-weighted;tex2html_html_special_mark_quot;coordinate
- Intrinsic reaction coordinates, Geometry optimization: *WALK
, Geometry optimization: *WALK
- .MASSES
- Level-shifted mode-following, Geometry optimization: *WALK
- .MASSVE
- General: **INTEGRALS
- master
- Parallel methods, Parallel calculations : *PARALL
, Parallel calculations : *PARALL
- master program
- Installing the program using
- .MAX CI
- *OPTIMIZATION
- .MAX DAMPING
- *STEP CONTROL
- .MAX DIIS ITERATIONS
- *HF INPUT
- .MAX ERROR VECTORS
- *HF INPUT
- .MAX IT
- Intrinsic reaction coordinates, Doing a dynamical walk, Raman intensities, Vibrational Raman Optical Activity , General input to DALTON , General: *MINIMIZE
- .MAX ITERATIONS
- *CI INPUT
- .MAX L
- Input description, Input description, Input description, *SOLVENT INPUT
- .MAX MACRO ITERATIONS
- *HF INPUT
, *OPTIMIZATION
- .MAX MICRO ITERATIONS
- *HF INPUT
, *OPTIMIZATION
- .MAX RE
- General: *MINIMIZE
- .MAX STEP LENGTH
- *STEP CONTROL
- .MAXABS
- *OPTIMIZATION
, *OPTIMIZATION
- .MAXAPM
- *OPTIMIZATION
- .MAXIT
- Linear reponse calculation: *LINEAR
, Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
, Hyperfine Coupling Elements: *ESR
- .MAXITE
- Linear response calculation:
, Response calculation: *RESPON
, Response equations for triplet
- .MAXITO
- Linear reponse calculation: *LINEAR
, Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- .MAXITP
- Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- .MAXNUC
- Geometry optimization: *WALK
- .MAXPHP
- Linear response calculation:
, Response equations for triplet , General: **RESPONSE
- .MAXPRI
- Redimensioning DALTON, General: *READIN
- .MAXRED
- Linear response calculation:
, Response calculation: *RESPON
, Response equations for triplet
- .MAXRM
- General: **RESPONSE
- .MAXSIM
- Right-hand sides for response , Response calculation: *RESPON
- .MAXTRU
- Geometry optimization: *WALK
- .MCHESS
- Response calculation: *RESPON
- MCSCF
- Hardware/software
supported, Getting the wave function , Wave function input , General considerations, General input to DALTON , General MOLECULE input, **WAVE FUNCTIONS
, **WAVE FUNCTIONS
, *CONFIGURATION INPUT
, *CONFIGURATION INPUT
, *CONFIGURATION INPUT
, *HF INPUT
, *MP2 INPUT
, *OPTIMIZATION
, Calculation of excitation energies:
- MCSCF Hessian
- *OPTIMIZATION
- MCSCRF
- General considerations
- memory
- Memory requirements, Cartesian geometry input
- MEMWRK
- Memory requirements
- message passing
- Parallel methods, General input to DALTON , Parallel calculations : *PARALL
, Parallel calculations : *PARALL
- methane
- Vibrational frequencies
- .MGMO2T
- General: **INTEGRALS
, General: **INTEGRALS
- .MGMOMT
- General: **INTEGRALS
- .MGMTHR
- General: **INTEGRALS
- .MIN DAMPING
- *STEP CONTROL
- .MIN RATIO
- *STEP CONTROL
- *MINIMI
- Geometry optimizations using non-variational , Geometry optimization: *WALK
, General: **PROPERTIES
- *MINIMIZE
- Equilibrium geometries, Equilibrium geometries, Equilibrium geometries, Equilibrium geometries, General: \normalfont\ttfamily *MINIMIZE
\indexMINIMIZE@\normalfont\ttfamily , General: *MINIMIZE
, Vibrational analysis: *VIBANA
- .MODE
- Transition states using the , Transition states following a , Geometry optimization: *WALK
, Geometry optimization: *WALK
- mode following
- Potential energy surfaces
- mode;tex2html_html_special_mark_quot;following
- Level-shifted mode-following
- .MODFOL
- Level-shifted mode-following, Geometry optimization: *WALK
- modifications
- New versionspatches, Reporting bugs and user
- module
- General structure of the
- molecular charge
- The MOLECULE input
- molecular fragments
- Doing a dynamical walk, Geometry optimization: *WALK
- molecular gradient
- Equilibrium geometries
- molecular orbital
- *ORBITAL INPUT
, *TRANSFORMATION
- molecular properties
- The DALTON.INP file, General structure of the
- molecular;tex2html_html_special_mark_quot;orbital
-
Transfer of molecular , *ORBITAL INPUT
- MOLECULE.INP
- The first calculation with
- .MOLGFA
- Rotational g tensor, General: **PROPERTIES
, General: **PROPERTIES
- .MOLGRA
- General: **PROPERTIES
- .MOLHES
- General: **PROPERTIES
- .MOLINP
- General: *READIN
, General: *READIN
- MOLPLT
- The first calculation with , The first calculation with
- .MOLPRI
- The first calculation with , General: *READIN
, General MOLECULE input, Using the basis set
- .MOMENT
- Doing a dynamical walk, Doing a dynamical walk, Doing a dynamical walk, Geometry optimization: *WALK
- momentum
- Geometry optimization: *WALK
- .MOSTART
-
Transfer of molecular , *HF INPUT
, *ORBITAL INPUT
- .MP2
- Getting the wave function , Wave function input , Wave function input , Wave function input , Geometry optimizations using non-variational , General input to DALTON , Geometry optimization: *WALK
, General MOLECULE input, **WAVE FUNCTIONS
, **WAVE FUNCTIONS
, *HF INPUT
, *HF INPUT
, *HF INPUT
, *HF INPUT
, *HF INPUT
, *MP2 INPUT
, General: **RESPONSE
- .MP2 FROZEN
- *MP2 INPUT
, *MP2 INPUT
, *MP2 INPUT
- *MP2 INPUT
-
Main input groups , \labelref-mp2inp\normalfont\ttfamily *MP2 INPUT
\indexMP2
- MPI
- Parallel methods, General input to DALTON , General input to DALTON , Parallel calculations : *PARALL
- .MULLIKEN
- *POPULATION ANALYSIS
- Mulliken population analysis
- *POPULATION ANALYSIS
- Mulliken;tex2html_html_special_mark_quot;population analysis
- Dipole gradient based population
- multipole expansion
- General considerations
- multipole integral
- Input description, General: **INTEGRALS
, General: **INTEGRALS
, One-electron integrals: *ONEINT
- multipole moment
- Spherical multipole moments: *C6
, Spherical multipole moments: *C6
- multipole;tex2html_html_special_mark_quot;expansion
- Input description
- multipole;tex2html_html_special_mark_quot;integral
- General: **INTEGRALS
- MXAOVC
- Redimensioning DALTON
- .NACME
- General: **PROPERTIES
- .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
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
- natural orbital
- *CI INPUT
, *CI INPUT
, *POPULATION ANALYSIS
, *PRINT LEVELS
- near;tex2html_html_special_mark_quot;degeneracy
- A RASSCF calculation of
- .NELFLD
- General: **INTEGRALS
- .NEO ALWAYS
- *OPTIMIZATION
, *OPTIMIZATION
, *OPTIMIZATION
- .NETALL
- *POPULATION ANALYSIS
- .NETMO
- *POPULATION ANALYSIS
- new;tex2html_html_special_mark_quot;code
- New versionspatches
- .NEWRD
- Response calculation: *RESPON
- .NEWTON
- General: *MINIMIZE
, General: *MINIMIZE
, Geometry optimization: *WALK
- Newton-Raphson;tex2html_html_special_mark_quot;step
- Geometry optimization: *WALK
- .NEXCITA
- Electronic circular dichroism (ECD)
- .NEXVAL
- Linear response calculation:
- .NMR
- General: **PROPERTIES
- .NO ABSORPTION
- *OPTIMIZATION
- .NO ACTIVE-ACTIVE ROTATIONS
- *OPTIMIZATION
- .NO EXTRA TERMINATION TESTS
- *STEP CONTROL
- .NO HAM
- General: **INTEGRALS
- .NOAVDI
- General: **RESPONSE
- .NOAVER
- Response calculation: *RESPON
- .NOBREA
- General: *MINIMIZE
, General: *MINIMIZE
- .NOCID
- Vibrational analysis: *VIBANA
- .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
- .NODC
- Dipole moment and dipole , Right-hand sides for response , One-electron integrals: *ONEINT
, Two-electron contributions: *TWOEXP
- .NODDY
- Right-hand sides for response
- node
- A parallel cubic response , Parallel methods
- node.x
- Installing the program using
- .NODES
- Parallel methods, Parallel calculations : *PARALL
, Parallel calculations : *PARALL
- .NODIFC
- General: **PROPERTIES
, General: **PROPERTIES
- .NODIIS
- *HF 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 , Right-hand sides for response , One-electron integrals: *ONEINT
, Two-electron contributions: *TWOEXP
- .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
- .NOITRA
- General: **RESPONSE
- .NOLOND
- General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
- .NOMASV
- General: **PROPERTIES
- non-adiabatic coupling element
- General: **PROPERTIES
, Calculation of excitation energies:
- non-equilibrium solvation
- Wave function input , Wave function input , Non-equilibrium solvation
- non-equilibrium;tex2html_html_special_mark_quot;solvation
- General considerations
- non-variational wave functions
- Equilibrium geometries
- .NONCANONICAL
- *HF INPUT
- .NONEXT
- Response calculation: *RESPON
- .NOORTH
- Geometry optimization: *WALK
, Right-hand sides for response
- .NOPRED
- Geometry optimization: *WALK
- .NOPSO
- Indirect nuclear spin-spin coupling
, Indirect nuclear spin-spin couplings:
- .NOPV
- Right-hand sides for response , Two-electron contributions: *TWOEXP
- .NOQCHF
- *HF INPUT
- .NOREIN
- General: *MINIMIZE
, General: *MINIMIZE
- .NORHS
- Response equations for triplet
- norm of gradient
- Equilibrium geometries, General: *MINIMIZE
, General: *MINIMIZE
- norm of step
- General: *MINIMIZE
, General: *MINIMIZE
- normal mode
- Vibrational Raman Optical Activity , Vibrational Raman Optical Activity
- .NOROT
- Translational and rotational invariance:
- .NORSP
- Response equations for triplet
- .NOSD
- Indirect nuclear spin-spin coupling
, Indirect nuclear spin-spin couplings:
- .NOSELL
- Relaxation contribution to Hessian:
- .NOSSF
- Right-hand sides for response
- .NOSUMMARY
- *PRINT LEVELS
- .NOSUP
- General: **INTEGRALS
, Construction of the supermatrix
- .NOSUPMAT
- *AUXILLIARY INPUT
- .NOSUPSYM
- *ORBITAL INPUT
, *ORBITAL INPUT
- .NOSYMM
- Construction of the supermatrix
- .NOT ALLRLM
- One-electron integrals: *ONEINT
- .NOTRACI
- *OPTIMIZATION
- .NOTRIA
- Response calculation: *RESPON
- .NOTRUS
- General: *MINIMIZE
- .NOTWO
- General: **INTEGRALS
, Two-electron integrals: *TWOINT
- .NPOTST
- General: **INTEGRALS
- NQCC
- Electric properties, Quadrupole moment, Nuclear quadrupole coupling constants, General: **PROPERTIES
, General: **PROPERTIES
, One-electron expectation values:
- NQvD basis set
- MOLECULE input style, Using the basis set , Using the basis set
- NQvD basis;tex2html_html_special_mark_quot;set
- The basis sets supplied
- .NR ALWAYS
- *OPTIMIZATION
, *OPTIMIZATION
, *OPTIMIZATION
, *OPTIMIZATION
- .NRREST
- Response calculation: *RESPON
- .NSLTST
- General: **INTEGRALS
- .NSNLTS
- General: **INTEGRALS
- .NST
- General: **INTEGRALS
- .NSTCGO
- General: **INTEGRALS
- .NSTLON
- General: **INTEGRALS
, General: **INTEGRALS
- .NSTNOL
- General: **INTEGRALS
, General: **INTEGRALS
- .NSTTST
- General: **INTEGRALS
- .NSYM
- **WAVE FUNCTIONS
- .NTASK
- Parallel calculations : *PARALL
- nuclear dipole moment
- General considerations
- nuclear quadrupole coupling
- Electric properties, Quadrupole moment, Nuclear quadrupole coupling constants, General: **PROPERTIES
, One-electron expectation values:
- nuclear shielding
- A RASSCF calculation of , Equilibrium geometries, Calculation of magnetic properties, Nuclear shielding constants, Direct methods, General considerations, General: **PROPERTIES
, General: **PROPERTIES
, One-electron expectation values:
, One-electron expectation values:
- nuclear;tex2html_html_special_mark_quot;shielding
- A CASSCF geometry optimization, Input description, Linear response calculation:
- .NUCMOD
- General: **INTEGRALS
- .NUCPOT
- General: **INTEGRALS
, General: **INTEGRALS
- *NUCREP
- Equilibrium geometries, Vibrational Circular Dichroism calculations, Nuclear contributions: \normalfont\ttfamily *NUCREP
- .NUMERI
- Vibrational Raman Optical Activity , Geometry optimization: *WALK
- numerical differentiation
- Raman intensities, Raman intensities, Raman intensities, Vibrational Raman Optical Activity , Vibrational Raman Optical Activity , General considerations, Geometry optimization: *WALK
- numerical gradient
- Potential energy surfaces, Equilibrium geometries, Geometry optimizations using non-variational , Geometry optimizations using non-variational
- numerical;tex2html_html_special_mark_quot;differentiation
- Vibrational Raman Optical Activity , Vibrational Raman Optical Activity , Geometry optimization: *WALK
, Geometry optimization: *WALK
- .OLD TRANSFORMATION
- How to restart , *TRANSFORMATION
- .OLDSUP
- Construction of the supermatrix
- .OLDVEC
- Cubic response calculation: *CUBIC
- .OLSEN
- *OPTIMIZATION
- one-electron integral
- General
- one-electron;tex2html_html_special_mark_quot;integral
- General input to DALTON
- *ONEINT
- Equilibrium geometries, Vibrational Circular Dichroism calculations, Input description, Input description, General: **INTEGRALS
, One-electron integrals: \normalfont\ttfamily *ONEINT
, One-electron integrals: *ONEINT
, One-electron integrals: \normalfont\ttfamily *ONEINT
- .ONESUP
- *AUXILLIARY INPUT
- .OPEN SHELL
- *HF INPUT
, *HF INPUT
, *HF INPUT
- open-shell HF
- **WAVE FUNCTIONS
, *HF INPUT
- .OPEN;tex2html_html_special_mark_quot; SHELL
- *HF INPUT
- optimal orbital trial vector
- Wave function input , *OPTIMIZATION
, *OPTIMIZATION
, Linear response calculation:
, Response calculation: *RESPON
, General: **RESPONSE
, Linear reponse calculation: *LINEAR
- .OPTIMAL ORBITAL TRIAL VECTORS
- *OPTIMIZATION
- optimal orbital trial;tex2html_html_special_mark_quot;vector
- Response equations for triplet
- optimal;tex2html_html_special_mark_quot;orbital trial vector
- Linear response calculation:
, Calculation of excitation energies: , Response calculation: *RESPON
, Quadratic response calculation: *QUADRA
- .OPTIMI
- General input to DALTON
- *OPTIMIZATION
-
Main input groups , *CI INPUT
, *HF INPUT
, \labelref-optinp\normalfont\ttfamily *OPTIMIZATION
\indexOPTIMIZATION@\normalfont\ttfamily *OPTIMIZATION
- optimization (f77)
- Installing the program using
- .OPTIONS
- General notes for
- .OPTORB
- Linear response calculation:
, Response equations for triplet , General: **RESPONSE
- .ORB_TRIAL VECTORS
- *OPTIMIZATION
- orbital absorption
- *OPTIMIZATION
, *OPTIMIZATION
, *OPTIMIZATION
, *OPTIMIZATION
, *OPTIMIZATION
- orbital Hessian
- *OPTIMIZATION
- *ORBITAL INPUT
-
Transfer of molecular ,
Main input groups , \labelref-orbinp\normalfont\ttfamily *ORBITAL INPUT
\indexORBITAL , **MOLORB
- orbital reordering
- *ORBITAL INPUT
- orbital trial vector
- *OPTIMIZATION
- orbital;tex2html_html_special_mark_quot; absorption
- *OPTIMIZATION
- orbital;tex2html_html_special_mark_quot;diagonal Hessian
- General: **RESPONSE
- orbital;tex2html_html_special_mark_quot;exponent
- Cartesian geometry input
- .ORBSFT
- General: **RESPONSE
- .ORBSPC
- General: **RESPONSE
- orthonormalization, Gram-Schmidt
- *ORBITAL INPUT
- orthonormalization, symmetric
- *ORBITAL INPUT
- oscillator strength
- Calculation of excitation energies:
- overlap, half-differentiated
- General: **INTEGRALS
, General: **INTEGRALS
, Calculation of Atomic Axial
- overlap, magnetic field derivative
- General: **INTEGRALS
, General: **INTEGRALS
, General: **INTEGRALS
, General: **INTEGRALS
- overlap,;tex2html_html_special_mark_quot;half-differentiated
- General: **INTEGRALS
, General: **INTEGRALS
- .PANAS
- Two-electron integrals: *TWOINT
- *PARALL
- General input to DALTON , General input to DALTON , General input to DALTON , Parallel calculations : \normalfont\ttfamily
- *PARALLEL
- Parallel methods, Parallel methods
- parallel calculation
- A parallel cubic response , Direct and parallel calculations, Parallel methods, General input to DALTON , Parallel calculations : *PARALL
- parallel efficiency
- Parallel calculations : *PARALL
, Parallel calculations : *PARALL
- parallel tasks
- Parallel calculations : *PARALL
- parallel;tex2html_html_special_mark_quot;efficiency
- General input to DALTON
- parallel;tex2html_html_special_mark_quot;program
- Installing the program using
- paramagnetic spin-orbit
- General: **PROPERTIES
, Right-hand sides for response , Indirect nuclear spin-spin couplings:
- paramagnetic;tex2html_html_special_mark_quot;spin-orbit
- General: **INTEGRALS
- partition functions
- Vibrational frequencies
- patches
- New versionspatches, Reporting bugs and user
- performance;tex2html_html_special_mark_quot;of integral program
- Cartesian geometry input
- perturbation-dependent basis set
- General considerations, General considerations
- .PHASEO
- General: **INTEGRALS
, General: **PROPERTIES
- .PHOSPHORESCENCE
- Quadratic response calculation: *QUADRA
- phosphoresence
- Quadratic response, Quadratic response calculation: *QUADRA
- .PHPRES
- General: **RESPONSE
- .PHPRESIDUAL
- *OPTIMIZATION
, *OPTIMIZATION
- Placzek approximation
- Raman intensities
- PLTORB
- The first calculation with
- .PLUS COMBINATIONS
- *CI VECTOR
, *OPTIMIZATION
- .POINTS
- General: **INTEGRALS
, General: **INTEGRALS
- .POLARI
- Raman intensities, Static and frequency dependent
, General input to DALTON , General: **PROPERTIES
- polarizability
- Equilibrium geometries, Raman intensities, Raman intensities, Electric properties, Static and frequency dependent
, Static and frequency dependent
, Static and frequency dependent
, Vibrational Raman Optical Activity , Linear response, Cubic response, General: **PROPERTIES
, General: **PROPERTIES
, Linear response calculation:
- polarization function
- Using the basis set , Using the basis set
- polarization propagator
- **RESPONSE
directives, General: **RESPONSE
, General: **RESPONSE
- pole of response function
- Linear response
- .POPANA
- General: **PROPERTIES
- population analysis
- Equilibrium geometries, Dipole gradient based population ,
Main input groups , \labelref-popinp\normalfont\ttfamily *POPULATION ANALYSIS
\indexPOPULATION , *POPULATION ANALYSIS
, *POPULATION ANALYSIS
, *POPULATION ANALYSIS
, *POPULATION ANALYSIS
, *POPULATION ANALYSIS
, General: **PROPERTIES
- population;tex2html_html_special_mark_quot; analysis
- *POPULATION ANALYSIS
- porting
- Hardware/software
supported
- potential energy at nucleus
- General: **INTEGRALS
- .PREOPT
- General: *MINIMIZE
- preoptimization
- Equilibrium geometries, Equilibrium geometries, General: *MINIMIZE
- .PRESORT
- General input to DALTON , General: **INTEGRALS
- .PRESORTED
- Integral sorting: *SORINT
, *TRANSFORMATION
- primitive basis function
- Cartesian geometry input
- primitive orbitals
- General: *READIN
- .PRINT
- General input to DALTON , General: *MINIMIZE
, Parallel calculations : *PARALL
, Geometry optimization: *WALK
, General: **INTEGRALS
, One-electron integrals: *ONEINT
, General: *READIN
, Integral sorting: *SORINT
, Construction of the supermatrix , Two-electron integrals: *TWOINT
, Two-electron integrals: *TWOINT
, **WAVE FUNCTIONS
, *HAMILTONIAN
, *HF INPUT
, *MP2 INPUT
, *POPULATION ANALYSIS
, *SOLVENT INPUT
, *TRANSFORMATION
, General: **PROPERTIES
, Dipole moment and dipole , Right-hand sides for response , Linear response calculation:
, 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 reponse calculation: *LINEAR
, Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
, Hyperfine Coupling Elements: *ESR
- print level
- General input to DALTON
- *PRINT LEVELS
-
Main input groups , \labelref-priinp\normalfont\ttfamily *PRINT LEVELS
\indexPRINT
- .PRINTFLAGS
- *PRINT LEVELS
- .PRINTLEVELS
- *PRINT LEVELS
, *PRINT LEVELS
- .PRINTUNITS
- *PRINT LEVELS
- .PROPAV
- General: **RESPONSE
- .PROPERTIES
- General input to DALTON
- property average
- General: **RESPONSE
- property gradient
- Right-hand sides for response
- property integral
- General: **INTEGRALS
- .PROPRI
- General: **INTEGRALS
- .PROPRT
- Linear reponse calculation: *LINEAR
- .PSB
- General: *MINIMIZE
- PSB update
- General: *MINIMIZE
- .PSO
- 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 , *ORBITAL INPUT
- .PUNCHOUTPUTORBITALS
-
Transfer of molecular , *ORBITAL INPUT
- PVM
- Installing the program using , Parallel methods, General input to DALTON , General input to DALTON , Parallel calculations : *PARALL
, Parallel calculations : *PARALL
, Parallel calculations : *PARALL
- .QRREST
- General: **RESPONSE
- .QUADMO
- Linear reponse calculation: *LINEAR
- *QUADRA
- Quadratic response calculation: \normalfont\ttfamily
- quadratic response
- General considerations, Quadratic response, General: **RESPONSE
, Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
- .QUADRP
- *POPULATION ANALYSIS
- .QUADRU
- Quadrupole moment, General: **INTEGRALS
, General: **PROPERTIES
- quadrupole moment
- Electric properties, Quadrupole moment, *POPULATION ANALYSIS
, General: **PROPERTIES
- quadrupole operator
- Linear reponse calculation: *LINEAR
- quadrupole;tex2html_html_special_mark_quot;moment
- General: **INTEGRALS
, One-electron expectation values:
- quadrupole;tex2html_html_special_mark_quot;moment, trcaeless
- General: **INTEGRALS
- .QUASUM
- General: **INTEGRALS
- questions
- General description of the
- Raaman optical activity
- General: **PROPERTIES
- .RAMAN
- Raman intensities, General: **PROPERTIES
- Raman intensity
- Molecular vibrations and rotations, Raman intensities, Raman intensities, Vibrational Raman Optical Activity , Vibrational Raman Optical Activity , Vibrational analysis: *VIBANA
- Raman optical activity
- 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
, Linear response calculation:
, Vibrational analysis: *VIBANA
, Vibrational analysis: *VIBANA
, Vibrational analysis: *VIBANA
, A1: FChk2HES
- Raman optical;tex2html_html_special_mark_quot;activity
- The first calculation with
- Raman;tex2html_html_special_mark_quot;intensity
- Vibrational Raman Optical Activity , Geometry optimization: *WALK
, Geometry optimization: *WALK
, General: **PROPERTIES
, General: **PROPERTIES
- Raman;tex2html_html_special_mark_quot;optical activity
- Vibrational Raman Optical Activity
- rank one update
- General: *MINIMIZE
- .RANKON
- General: *MINIMIZE
- .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 , Wave function input , *CONFIGURATION INPUT
- .RATLIM
- Geometry optimization: *WALK
- .RD
- Translational and rotational invariance:
- .RDVECS
- Response calculation: *RESPON
- reaction field
- General considerations, One-electron integrals: *ONEINT
, General: **PROPERTIES
- reaction pathway
- Intrinsic reaction coordinates
- reaction;tex2html_html_special_mark_quot;field
- *SOLVENT INPUT
- *READIN
- General: \normalfont\ttfamily *READIN
\indexREADIN@\normalfont\ttfamily , General: *READIN
, General MOLECULE input, General MOLECULE input
- recommended reading
- General description of the
- Redimensioning
- Redimensioning DALTON
- .REDINT
- General: *MINIMIZE
, General: *MINIMIZE
- redundant internal coordinates
- Equilibrium geometries, General: *MINIMIZE
, General: *MINIMIZE
- redundant internal;tex2html_html_special_mark_quot;coordinates
- General: *MINIMIZE
- redundant;tex2html_html_special_mark_quot;internal coordinates
- Equilibrium geometries, General: *MINIMIZE
- 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: *MINIMIZE
, General: *MINIMIZE
, Geometry optimization: *WALK
- .REJINI
- General: *MINIMIZE
- relative translation energy
- Calculating relative translational energy
- *RELAX
- Equilibrium geometries, Magnetizabilities, Indirect nuclear spin-spin coupling
, Vibrational Circular Dichroism calculations, Relaxation contribution to Hessian:
- relaxed core
- Wave function input , Wave function input , *HF INPUT
- relaxed core hole
- *HF INPUT
, *OPTIMIZATION
, *OPTIMIZATION
- release
- New versionspatches
- .REORDER
- *OPTIMIZATION
- .REORDER MO'S
- *ORBITAL INPUT
- *REORT
- Equilibrium geometries, Vibrational Circular Dichroism calculations, Reorthonormalization contributions: \normalfont\ttfamily *REORT
- .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
- *RESPON
- Equilibrium geometries, Vibrational Circular Dichroism calculations, Response calculation: \normalfont\ttfamily *RESPON
- .RESPONSE
- General structure of the , General input to DALTON
- response function
- The DALTON.INP file, General considerations
- responsibility
- Reporting bugs and user
- .RESTAR
- General: **PROPERTIES
- .RESTART
- The first calculation with , How to restart , How to restart , Wave function input , Wave function input , Geometry optimization: *WALK
, **WAVE FUNCTIONS
- restart, excitation energy
- Linear reponse calculation: *LINEAR
- restart, geometry optimization
- Geometry optimization: *WALK
- restart, linear response
- Linear reponse calculation: *LINEAR
- restart, wave function
- **WAVE FUNCTIONS
- .RESTLR
- Linear reponse calculation: *LINEAR
- .RESTPP
- Linear reponse calculation: *LINEAR
- restricted-unrestricted method
- Hyperfine Coupling Tensors, Hyperfine Coupling Elements: *ESR
- .RETURN
- Two-electron integrals: *TWOINT
, Right-hand sides for response , Two-electron contributions: *TWOEXP
- right-hand side
- Right-hand sides for response
- 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 , Vibrational Raman Optical Activity , Geometry optimization: *WALK
, Geometry optimization: *WALK
, General: **PROPERTIES
, General: **PROPERTIES
, Linear response calculation:
, Vibrational analysis: *VIBANA
, Vibrational analysis: *VIBANA
, Vibrational analysis: *VIBANA
, A1: FChk2HES
- root, CI
- *CI INPUT
- Roothaan iteration
- *HF INPUT
- .ROOTS
- Linear reponse calculation: *LINEAR
, Cubic response calculation: *CUBIC
- rotation
- General MOLECULE input
- rotation constant
- Vibrational frequencies
- rotational excitation
- Calculating relative translational energy
- rotational g tensor
- Quadrupole moment, Quadrupole moment, General: **PROPERTIES
, General: **PROPERTIES
- rotational g;tex2html_html_special_mark_quot;tensor
- Calculation of magnetic properties, Rotational g tensor
- rotational invariance
- Translational and rotational invariance:
, Translational and rotational invariance:
, Translational and rotational invariance:
, Translational and rotational invariance:
- rotatory strength
- General: **PROPERTIES
, Calculation of excitation energies:
- rotatory;tex2html_html_special_mark_quot;strength
- Electronic circular dichroism (ECD)
- .ROTVEL
- Electronic circular dichroism (ECD)
- .RSPCI
- General: **RESPONSE
- .RUN ALL
- General input to DALTON
- .RUN PROPERTIES
- General input to DALTON
- .RUN RESPONSE
- General input to DALTON , General: **RESPONSE
- 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-point
- Transition states using the
- sadlej basis set
- The basis sets supplied
- .SCALE
- Geometry optimization: *WALK
- SCF
- Getting the wave function , Wave function input , Wave function input , Direct methods, General considerations, General input to DALTON , General input to DALTON , General input to DALTON , General MOLECULE input, **WAVE FUNCTIONS
, **WAVE FUNCTIONS
, *HF INPUT
, *HF INPUT
, *HF INPUT
, *HF INPUT
, *HF INPUT
, Calculation of excitation energies:
- .SCHLEG
- General: *MINIMIZE
- Schlegel update
- General: *MINIMIZE
- scratch memory
- Installing the program using , Memory requirements, Memory requirements, The first calculation with
- scratch space
- Installing the program using
- .SD
- General: **INTEGRALS
- .SD+FC
- General: **INTEGRALS
, Indirect nuclear spin-spin couplings:
- .SDRPRI
- Right-hand sides for response
- .SDRSKI
- Right-hand sides for response
- .SDRTES
- Right-hand sides for response
- .SDxFC ONLY
- Indirect nuclear spin-spin couplings:
- .SECMOM
- General: **INTEGRALS
- .SECOND
- Two-electron contributions: *TWOEXP
- second hyperpolarizability
- Cubic response
- second-harmonic generation
- Quadratic response calculation: *QUADRA
- second-moment
- General: **INTEGRALS
- second-order optimization
- Potential energy surfaces, Equilibrium geometries, General: *MINIMIZE
, General: *MINIMIZE
, Geometry optimization: *WALK
- second-order;tex2html_html_special_mark_quot;optimization
- General: *MINIMIZE
- second;tex2html_html_special_mark_quot;hyperpolarizability
- A parallel cubic response
- .SELECT
- General: **INTEGRALS
, General: **PROPERTIES
, Indirect nuclear spin-spin couplings:
- .SELECT CONFIGURATION
- *CI VECTOR
- SGI
- Hardware/software
supported
- SGI-IRIX
- Hardware/software
supported
- shell of basis;tex2html_html_special_mark_quot;functions
- Cartesian geometry input
- shell script
- General input to DALTON
- .SHG
- Quadratic response calculation: *QUADRA
- .SHIELD
- Nuclear shielding constants, General: **PROPERTIES
, General: **PROPERTIES
- shielding polarizability
- The first calculation with , A3: ODCPROG
- significant characters
- General structure of the
- .SIMULTANEOUS ROOTS
- *OPTIMIZATION
, *OPTIMIZATION
- sine integral
- General: **INTEGRALS
- .SINGLE
- Linear reponse calculation: *LINEAR
, Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- single residue
- General: **PROPERTIES
, Linear reponse calculation: *LINEAR
, Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- singlet state
- *OPTIMIZATION
- singlet-triplet;tex2html_html_special_mark_quot;transition
- Quadratic response calculation: *QUADRA
- .SIRPR4
- Right-hand sides for response
- .SIRPR6
- Right-hand sides for response
- .SKIP
- One-electron integrals: *ONEINT
, Construction of the supermatrix , Two-electron integrals: *TWOINT
, Dipole moment and dipole , Geometry analysis: *GEOANA
, Right-hand sides for response , Linear response calculation:
, 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
- slave
- Parallel methods, Parallel calculations : *PARALL
, Parallel calculations : *PARALL
- slave program
- Installing the program using
- .SNGPRP
- Hyperfine Coupling Elements: *ESR
- .SOFOCK
- Two-electron integrals: *TWOINT
- .SOLVEN
- One-electron integrals: *ONEINT
- *SOLVENT
- Input description
- *SOLVENT CALCULATION
-
Main input groups
- *SOLVENT INPUT
- \labelref-solinp\normalfont\ttfamily *SOLVENT INPUT
\indexSOLVENT
- .SOPPA
- **RESPONSE
directives, **RESPONSE
directives, General: **RESPONSE
, General: **RESPONSE
, General: **RESPONSE
, General: **RESPONSE
, General: **RESPONSE
- .SOPW4
- General: **RESPONSE
- *SORINT
- Integral sorting: \normalfont\ttfamily *SORINT
- .SORPRI
- Right-hand sides for response , Two-electron contributions: *TWOEXP
- .SORSKI
- Two-electron contributions: *TWOEXP
- .SORT I
- General: **INTEGRALS
, Integral sorting: *SORINT
, *TRANSFORMATION
- .SOTEST
- General: **INTEGRALS
- .SP BAS
- General: *MINIMIZE
- spatial spin-orbit
- General: **INTEGRALS
- spherical basis function
- General MOLECULE input
- .SPHMOM
- General: **INTEGRALS
, General: **INTEGRALS
- spin multiplicity
- *CONFIGURATION INPUT
, *CONFIGURATION INPUT
- spin symmetry
- *OPTIMIZATION
, *OPTIMIZATION
- spin-dipole
- Hyperfine Coupling Tensors, General: **INTEGRALS
, General: **INTEGRALS
, General: **PROPERTIES
, 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 reponse calculation: *LINEAR
- spin-orbit
- Hardware/software
supported, Linear reponse calculation: *LINEAR
, Quadratic response calculation: *QUADRA
, Quadratic response calculation: *QUADRA
- .SPIN-R
- General: **PROPERTIES
- spin-rotation constant
- Calculation of magnetic properties, Nuclear spin-rotation constants, Nuclear spin-rotation constants, General: **PROPERTIES
, One-electron expectation values:
- .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
- 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
, General: **PROPERTIES
, General: **PROPERTIES
, One-electron expectation values:
, Linear response calculation:
, Indirect nuclear spin-spin couplings: , Indirect nuclear spin-spin couplings: , Response equations for triplet , Response equations for triplet , Response equations for triplet
- spin-spin;tex2html_html_special_mark_quot;coupling
- Indirect nuclear spin-spin coupling
, General considerations, Indirect nuclear spin-spin couplings: , Indirect nuclear spin-spin couplings: , Indirect nuclear spin-spin couplings: , Response equations for triplet
- spin;tex2html_html_special_mark_quot;rank
- Quadratic response calculation: *QUADRA
- .SQHDOR
- General: **INTEGRALS
- .STARTHDIAGONAL
- *CI VECTOR
, *CI VECTOR
- starting orbital
- *HF INPUT
- starting orbitals
- Wave function input , Wave function input
- starting;tex2html_html_special_mark_quot;orbitals
- Wave function input
- .STARTOLDCI
- *CI VECTOR
- .STATE
- *CI INPUT
, *CI INPUT
, *OPTIMIZATION
, *OPTIMIZATION
, *OPTIMIZATION
- .STEEPD
- General: *MINIMIZE
- steepest descent
- Intrinsic reaction coordinates, General: *MINIMIZE
- *STEP CONTROL
-
Main input groups , \labelref-stpinp\normalfont\ttfamily *STEP CONTROL
\indexSTEP
- .STEP T
- General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
- step;tex2html_html_special_mark_quot;norm
- Equilibrium geometries
- .STOP
- **WAVE FUNCTIONS
, Dipole moment and dipole , Right-hand sides for response , Linear response calculation:
, 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
- .STRICT
- Geometry optimization: *WALK
- submodule
- General structure of the , General structure of the
- Sun
- Hardware/software
supported
- supermatrix
- General, General: **INTEGRALS
, General: **INTEGRALS
, Construction of the supermatrix , *AUXILLIARY INPUT
- supersymmetry
- *ORBITAL INPUT
, *ORBITAL INPUT
, *ORBITAL INPUT
, *ORBITAL INPUT
, *ORBITAL INPUT
, *ORBITAL INPUT
- *SUPINT
- Construction of the supermatrix , Construction of the supermatrix
- .SUPONL
- General: **INTEGRALS
- .SUPSYM
- *ORBITAL INPUT
, *ORBITAL INPUT
- .SUSCGO
- General: **INTEGRALS
- .SYM CHECK
- *OPTIMIZATION
, *OPTIMIZATION
- symmetric connection
- General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
- .SYMMETRIC ORTHONORMALIZATION
- *ORBITAL INPUT
- symmetry
- Introduction, General input to DALTON , General MOLECULE input, *CONFIGURATION INPUT
, *CONFIGURATION INPUT
, *OPTIMIZATION
- symmetry breaking
- Equilibrium geometries, General: *MINIMIZE
, General: *MINIMIZE
- symmetry detection
- The MOLECULE input , General MOLECULE input, General MOLECULE input
- symmetry element
- The MOLECULE input
- symmetry generator
- General MOLECULE input, General MOLECULE input, General MOLECULE input
- symmetry group
- The MOLECULE input , *ORBITAL INPUT
- symmetry-dependent;tex2html_html_special_mark_quot;center
- The MOLECULE input
- symmetry-distinct atom
- General MOLECULE input, Cartesian geometry input
- symmetry;tex2html_html_special_mark_quot;generator
- General MOLECULE input
- symmetry;tex2html_html_special_mark_quot;group
- General MOLECULE input
- .SYMTES
- Relaxation contribution to Hessian:
- .SYMTHR
- General: *MINIMIZE
, General: *READIN
, General MOLECULE input
- tar-file
- Source files, Source files
- tetrahedrane
- General MOLECULE input
- .THCESR
- Hyperfine Coupling Elements: *ESR
- .THCLR
- Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- .THCPP
- Linear reponse calculation: *LINEAR
, Quadratic response calculation: *QUADRA
, Cubic response calculation: *CUBIC
- .THETA
- General: **INTEGRALS
, General: **INTEGRALS
- .THG
- Cubic response calculation: *CUBIC
- third-harmonic generation
- Cubic response calculation: *CUBIC
- .THQKVA
- *STEP CONTROL
- .THQLIN
- *STEP CONTROL
- .THQMIN
- *STEP CONTROL
- .THRCGR
- *OPTIMIZATION
- three-photon absorption
- Cubic response calculation: *CUBIC
- .THRESH
- Construction of the supermatrix , Linear response calculation:
, Response calculation: *RESPON
, Translational and rotational invariance:
, Response equations for triplet
- .THRESHOLD
- *CI INPUT
, *HF INPUT
, *OPTIMIZATION
- .THRFAC
- Two-electron integrals: *TWOINT
- .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: *TWOINT
, Right-hand sides for response , Two-electron contributions: *TWOEXP
- .TITLE
- **WAVE FUNCTIONS
- .TOLERA
- Geometry optimization: *WALK
- .TOLERANCE
- *STEP CONTROL
- .TOTSYM
- General input to DALTON
- .TR FAC
- General: *MINIMIZE
- .TR LIM
- General: *MINIMIZE
- .TR;tex2html_html_special_mark_quot;FAC
- General: *MINIMIZE
- .TRACI
- *OPTIMIZATION
- *TRANSFORMATION
- How to restart , General: **INTEGRALS
, Integral sorting: *SORINT
,
Main input groups , \labelref-trainp\normalfont\ttfamily *TRANSFORMATION
\indexTRANSFORMATION@\normalfont\ttfamily *TRANSFORMATION
- transition moment
- Electronic circular dichroism (ECD) , Linear response, Linear response, Quadratic response, Linear reponse calculation: *LINEAR
, Linear reponse calculation: *LINEAR
, Quadratic response calculation: *QUADRA
- transition moment between excited;tex2html_html_special_mark_quot;states
- Quadratic response calculation: *QUADRA
- transition state
- Potential energy surfaces, Potential energy surfaces, Transition states using the , Level-shifted mode-following, Intrinsic reaction coordinates, Doing a dynamical walk, Geometry optimization: *WALK
, Geometry optimization: *WALK
, General: **PROPERTIES
- transition;tex2html_html_special_mark_quot;moment
- General: **PROPERTIES
- 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 response
- Calculation of magnetic properties, General considerations, General: **RESPONSE
- *TROINV
- Equilibrium geometries, Vibrational Circular Dichroism calculations, Translational and rotational invariance:
- .TRPFLG
- General: **RESPONSE
- .TRPPRP
- Hyperfine Coupling Elements: *ESR
- *TRPRSP
- Indirect nuclear spin-spin coupling
- .TRUST
- Doing a dynamical walk, Geometry optimization: *WALK
, Geometry optimization: *WALK
, Geometry optimization: *WALK
- trust radius
- General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, 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
- .TRUSTR
- General: *MINIMIZE
- two-electron integral
- General input to DALTON , General input to DALTON , General input to DALTON , General, Two-electron integrals: *TWOINT
, *TRANSFORMATION
- two-electron;tex2html_html_special_mark_quot;integral
- Parallel calculations : *PARALL
, General: **INTEGRALS
- two-photon amplitude
- Quadratic response, Quadratic response
- two-photon transition moment between excited;tex2html_html_special_mark_quot;states
- Cubic response calculation: *CUBIC
- two-photon transition;tex2html_html_special_mark_quot;moment
- Quadratic response calculation: *QUADRA
- *TWOEXP
- Equilibrium geometries, Vibrational Circular Dichroism calculations, Two-electron contributions: \normalfont\ttfamily *TWOEXP
- .TWOH1
- Right-hand sides for response
- *TWOINT
- Two-electron integrals: \normalfont\ttfamily *TWOINT
, Two-electron integrals: *TWOINT
- .UNDIF
- Right-hand sides for response
- .UNIT
- General: *READIN
- van der;tex2html_html_special_mark_quot;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 , Translational and rotational invariance:
, Vibrational analysis: *VIBANA
, Vibrational analysis: *VIBANA
, A1: FChk2HES
- *VIBANA
- The first calculation with , Equilibrium geometries, Vibrational frequencies, Vibrational frequencies, Vibrational Circular Dichroism calculations, Vibrational Circular Dichroism calculations, Geometry optimization: *WALK
, General: **PROPERTIES
, General: **PROPERTIES
, General: **PROPERTIES
, Vibrational analysis: \normalfont\ttfamily *VIBANA
- vibrational analysis
- A CASSCF geometry optimization, Equilibrium geometries, General: **PROPERTIES
, General: **PROPERTIES
, Vibrational analysis: *VIBANA
, Vibrational analysis: *VIBANA
, Vibrational analysis: *VIBANA
- vibrational circular dichroism
- The first calculation with , Calculation of magnetic properties, Calculation of optical and , Vibrational Circular Dichroism calculations, General: **PROPERTIES
, 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 circular;tex2html_html_special_mark_quot;dichroism
- Vibrational analysis: *VIBANA
, Vibrational analysis: *VIBANA
, A1: FChk2HES
- vibrational excitation
- Calculating relative translational energy
- vibrational frequency
- Parallel methods
- vibrational;tex2html_html_special_mark_quot;circular dichroism
- Equilibrium geometries
- vibrational;tex2html_html_special_mark_quot;frequency
- Vibrational frequencies
- .VIRIAL
- *POPULATION ANALYSIS
- virial analysis
- *POPULATION ANALYSIS
- .VISUAL
- General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
- visualization
- General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
- .VR-BON
- General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
- .VR-EIG
- General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
- VRML
- General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
, General: *MINIMIZE
- .VROA
- Raman intensities, Vibrational Raman Optical Activity , General: **PROPERTIES
- *WALK
- Equilibrium geometries, Equilibrium geometries, Equilibrium geometries, Equilibrium geometries, Transition states using the , Transition states using the , Level-shifted mode-following, Level-shifted mode-following, Intrinsic reaction coordinates, Raman intensities, Raman intensities, Raman intensities, Vibrational Raman Optical Activity , Vibrational Raman Optical Activity , Geometry optimization, General input to DALTON , General input to DALTON , General input to DALTON , General: *MINIMIZE
, Geometry optimization: \normalfont\ttfamily *WALK
, Geometry optimization: *WALK
, Geometry optimization: *WALK
, General: **PROPERTIES
- water
- A CASSCF geometry optimization, A RASSCF calculation of , The MOLECULE input , An input example , Input description
- wave function
- The DALTON.INP file
- .WAVE FUNCTIONS
- General input to DALTON
- wave;tex2html_html_special_mark_quot;function
- Vibrational Raman Optical Activity
- .WEIGHTED RESIDUALS
- *CI INPUT
- .WESTA
- **WAVE FUNCTIONS
- .WRTINT
- General: **PROPERTIES
- Z-matrix
- The MOLECULE input , The MOLECULE input
- Z-matrix input
- MOLECULE input style, Cartesian geometry input, Z-matrix input, Z-matrix input
- Z-matrix;tex2html_html_special_mark_quot;input
- MOLECULE input style
- .ZCMVAL
- General: *READIN
, General: *READIN
- .ZERGRD
- Geometry optimization: *WALK
, Geometry optimization: *WALK
- zero-point vibrational energy
- Vibrational frequencies
- .ZEROELEMENTS
- *CI INPUT
Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997