4.12 Summary of keywords known to the controlling program

This is a summary of all keywords presently implemented in the controlling program. Each module knows further keywords, which are described in the chapters about the individual programs. For detailed information about the use of the commands listed below, consult the following chapters.

Program control:

***

indicates start of a new calculation

MEMORY

allocates dynamic memory

PUNCH

opens a punch file

FILE

connects units to permanent files

RESTART

recovers file information

INCLUDE

includes other input files

BASIS

can be used to define default basis sets

GEOMETRY

can be used to specify the geometry

ZMAT

can be used to define the Z-matrix

PARALLEL

can be used to control parallelization

STATUS

checks status of program steps

PRINT,GPRINT

controls global print levels

THRESH,GTHRESH

controls global thresholds

DIRECT,GDIRECT

flags direct computation of integrals and for setting direct options

EXPEC,GEXPEC

controls computation of expectation values

TEXT

prints text

EXIT

stops execution

DO

controls do loops

ENDDO

end of do loops

IF

controls conditional actions

ELSEIF

controls conditional actions

ENDIF

end of IF block

GOTO

used to skip part of input and for loops over input

LABEL

no action

DATA

data set management

DELETE, ERASE

data set deletion

MATROP

performs matrix operations

GRID

Define grid

CUBE

Dump data to grid

CARTESIAN

Use cartesian basis functions

SPHERICAL

Use spherical harmonic basis functions

USER

calls user-supplied subroutine

--

last line of input

Variables:

SET

sets variables (obsolete)

SETI

sets variables or numbers to their inverse (obsolete)

SETA

sets variable arrays (obsolete)

CLEAR

clears variables

CLEARALL

clears all variables

GETVAR

recovers variables from file

SHOW

displays the values of variables

TABLE

prints tables

Wave function optimization:

INT

calls the machine default integral program. This is optional and needs not to be given.

LSINT

calls the spin-orbit integral program

SORT

calls two-electron sorting program. This is called automatically and needs not to be given

CPP

compute core polarization potential integrals

HF, RHF, HF-SCF, or RHF-SCF

calls spin-restricted Hartree-Fock program (open or closed shell)

UHF or UHF-SCF

calls spin-unrestricted Hartree-Fock program

DFT

calls the density functional program

KS, RKS

call the Kohn-Sham spin restricted density functional program

UKS

call the Kohn-Sham spin-unrestricted density functional program

MULTI, MCSCF, or CASSCF

calls MCSCF/CASSCF program

CASVB

calls the CASVB valence bond program

CI, MRCI, or CI-PRO

calls internally contracted MRCI program

CIPT2

calls internally contracted CIPT2 program

ACPF, AQCC

calls internally contracted MR-ACPF program

CEPA

calls single-reference CEPA program (closed- or open-shell)

RS2, RS3

calls internally contracted multireference perturbation theory

RS2C

faster program for internally contracted multireference perturbation theory

MP2

calls closed-shell MP2 program

MP3

calls closed-shell MP3 program

MP4

calls closed-shell MP4 program

CISD

calls closed-shell CISD program

CCSD

calls closed-shell coupled cluster program

BCCD

calls closed-shell Brueckner CCD program

QCI,QCSID

calls closed-shell quadratic configuration interaction program

UCCSD

calls spin-unrestricted open-shell coupled cluster program

RCCSD

calls spin-restricted open-shell coupled cluster program

FCI or FULLCI

calls determinant based full CI program

Local correlation methods:

LMP2

calls closed-shell local MP2 program

LMP3

calls closed-shell local MP3 program

LMP4

calls closed-shell local MP4 program

LCISD

calls closed-shell local CISD program

LCCSD

calls closed-shell local coupled cluster program

Explicitly correlated methods:

DF-MP2-R12

MP2-R12 program with density fitting

DF-MP2-F12

MP2-F12 program with density fitting

DF-LMP2-R12

Local MP2-R12 program with density fitting

DF-LMP2-F12

Local MP2-F12 program with density fitting

Orbital manipulation:

LOCALI

calls orbital localization program

MERGE

calls orbital manipulation program

Properties and wavefunction analysis:

POP

calls population analysis program

DMA

calls distributed multipole analysis program

PROPERTY

calls properties program

DIP

adds dipole field to $h$

QUAD

adds quadrupole field to $h$

LATTICE

read or disable lattice of point charges

Gradients and geometry optimization:

FORCES

calls gradient program

OPTG

performs automatic geometry optimization

MIN

performs energy minimization with respect to some parameters

PUT

print or write geometry to a file

HESSIAN

calculate Hessian

FREQUENCY

calculate vibrational frequencies

MASS

define atomic masses

DDR

evaluates approximate non-adiabatic coupling matrix elements

The command names for single reference coupled cluster methods QCISD, CCSD, LQCISD, LCCSD can be appended by (T) and then a perturbative correction for triple excitations will be computed (e.g., CCSD(T)).

HF, KS, MP2 and all local correlation methods can be prepended by DF- to invoke density fitting.