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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