Index

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: **