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. The variables are only recognized and used if defined using the SET command, e.g.

SET,MCOCC=[6,3,2]
SET,STATE=2

etc.

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.

molpro@molpro.net 2019-07-16