MOLPRO

8 VARIABLES 55
SYMMETRY
SCFOC[C]
SCFCL[OSED]
SCFORB
SCFSTART
as SCFSYMM; only used if SCFSYMM is not present.
number of occupied orbitals in each symmetry for SCF
number of closed-shell orbitals in each symmetry for SCF
record of saved orbitals in SCF
record of starting orbitals used in SCF
Variables recognized by the MCSCF program:
CHARGE
NELEC
MCSYM[METRY]
SYMMETRY
MCSPIN
SPIN
MCSTATE
STATE
WEIGHT
LQUANT
MCSELECT
SELECT
MCRESTRICT
RESTRICT
CONFIG
MCOC[C]
OCC
MCCL[OSED]
CLOSED
MCFROZEN
FROZEN
MCSTART
COREORB
MCORB
MCSAVE
Total charge of the molecule (can be given instead of nelec)
number of electrons
wavefunction symmetry. This can be an array for state-averaged calculations.
as MCSYMM; only used if MCSYMM is not present.
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
as MCSPIN; only used if MCSPIN is not present.
number of states for each symmetry in MCSCF
as MCSTATE; only used if MCSTATE is not present.
weight factors for all states defined by SYMMETRY and STATE
Eigenvalues of L 2 z for linear molecules for each state defined by SYM-
METRY and STATE.
records from which configurations can be selected and selection threshold
as MCSELECT; only used if MCSELECT is not present.
can be used to define occupancy restrictions
as MCRESTRCT; only used if MCRESTRICT is not present:
if set to .true. or to one triggers use of CSFs
number of occupied orbitals in each symmetry
as MCOCC; only used if MCOCC is not present.
number of optimized closed-shell orbitals in each symmetry
as MCCLOSED; only used if MCCLOSED is not present.
number of frozen core orbitals in each symmetry
as MCFROZEN; only used if MCFROZEN is not present.
record of starting orbitals
record of frozen core orbitals
record for saving optimized orbitals
records for saving CI wavefunction (like SAVE card in MCSCF)
Variables recognized by the CI/CCSD program: