8.8.2 Variables recognized by the program

All variables described below are checked by the program, but not set (except NELEC and SPIN). If these are not defined by the user, the program uses its internal defaults.

Variables recognized by the SCF program:

CHARGE

Total charge of the molecule (can be given instead of nelec)

NELEC

number of electrons

SPIN

spin multiplicity minus one

SCFSYM[METRY]

wavefunction symmetry

SYMMETRY

as SCFSYMM; only used if SCFSYMM is not present.

SCFOC[C]

number of occupied orbitals in each symmetry for SCF

SCFCL[OSED]

number of closed-shell orbitals in each symmetry for SCF

SCFORB

record of saved orbitals in SCF

SCFSTART

record of starting orbitals used in SCF

Variables recognized by the MCSCF program:

CHARGE

Total charge of the molecule (can be given instead of nelec)

NELEC

number of electrons

MCSYM[METRY]

wavefunction symmetry. This can be an array for state-averaged calculations.

SYMMETRY

as MCSYMM; only used if MCSYMM is not present.

MCSPIN

spin multiplicity minus one. This can be an array for state-averaged calculations, but different spin multiplicities can only be used in determinant CASSCF. If only one value is specified, this is used for all states

SPIN

as MCSPIN; only used if MCSPIN is not present.

MCSTATE

number of states for each symmetry in MCSCF

STATE

as MCSTATE; only used if MCSTATE is not present.

WEIGHT

weight factors for all states defined by SYMMETRY and STATE

LQUANT

Eigenvalues of $L_z^2$ for linear molecules for each state defined by SYMMETRY and STATE.

MCSELECT

records from which configurations can be selected and selection threshold

SELECT

as MCSELECT; only used if MCSELECT is not present.

MCRESTRICT

can be used to define occupancy restrictions

RESTRICT

as MCRESTRCT; only used if MCRESTRICT is not present:

CONFIG

if set to .true. or to one triggers use of CSFs

MCOC[C]

number of occupied orbitals in each symmetry

OCC

as MCOCC; only used if MCOCC is not present.

MCCL[OSED]

number of optimized closed-shell orbitals in each symmetry

CLOSED

as MCCLOSED; only used if MCCLOSED is not present.

MCFROZEN

number of frozen core orbitals in each symmetry

FROZEN

as MCFROZEN; only used if MCFROZEN is not present.

MCSTART

record of starting orbitals

COREORB

record of frozen core orbitals

MCORB

record for saving optimized orbitals

MCSAVE

records for saving CI wavefunction (like SAVE card in MCSCF)

Variables recognized by the CI/CCSD program:

CHARGE

Total charge of the molecule (can be given instead of nelec)

NELEC

number of electrons

SPIN

spin multiplicity minus one

CISYM[METRY]

wavefunction symmetry. If this is an array, only SYMMETRY(1) is used.

SYMMETRY

as CISYMM; only used if CISYMM is not present.

CISTATE

number of states in CI

STATE

as CISTATE, only used if CISTATE is not present.

CISELECT

records from which configurations can be selected

SELECT

as CISELECT; only used if CISELCT is not present.

CIRESTRICT

defines occupancy restrictions

RESTRICT

as RESTRICT; only used if CIRESTRICT is not present.

CIOC[C]

number of occupied orbitals in each symmetry

OCC

as CIOCC; only used if CIOCC is not present.

CICL[OSED]

number of closed-shell orbitals in each symmetry

CLOSED

as CICLOSED; only used if CICLOSED is not present.

CICO[RE]

number of core orbitals in each symmetry

CORE

as CICORE; only used if CICORE is not present.

CIORB

record of orbitals used in CI

CISAVE

records for saving CI wavefunction (like SAVE card in CI)

CISTART

records for restarting with previous CI wavefunction (like START card in CI)

Variables recognized by the DFT/KS program:

DF(ifun) or DFTNAME(ifun)

name of ifun'th component of density functional.

DFTFAC(ifun)

factor multiplying ifun'th component of density functional.

DFTEXFAC

factor multiplying exact exchange in KS.

Example for the use of these variables for a state-averaged MCSCF (note that system variables can only be modified using the SET command, see section 8.4):

SET,NELEC=9

defines number of electrons

SET,SPIN=1

defines wavefunction to be a doublet

SET,SYMMETRY=[1,2,3]

defines wavefunction symmetries for state averaged calculation

SET,STATE=[2,1,1]

defines number of states to be averaged in each symmetry

WEIGHT=[2,2,1,1]

defines weights for the above four states

OCC=[5,2,2]

number of occupied orbitals in each symmetry

CLOSED=2

number of closed-shell orbitals in symmetry 1

MCORB=3100.2

record for optimized orbitals

MULTI

do mcscf with above parameters

Note: Setting the variables NELEC, SPIN, or SYMMETRY, has the same effect giving these on a gobal WF directive. If the global WF directive is given after the variable definition, the values of the variables are replaced by the values given on the WF directive. Vice versa, if a variable definition follows a gobal WF directive, the new value of the variable is used in the following. Note that WF input cards in command blocks have preference over global WF directives or input variables.