MOLPRO

8 VARIABLES 56
CHARGE
NELEC
SPIN
CISYM[METRY]
SYMMETRY
CISTATE
STATE
CISELECT
SELECT
CIRESTRICT
RESTRICT
CIOC[C]
OCC
CICL[OSED]
CLOSED
CICO[RE]
CORE
CIORB
CISAVE
CISTART
Total charge of the molecule (can be given instead of nelec)
number of electrons
spin multiplicity minus one
wavefunction symmetry. If this is an array, only SYMMETRY(1) is
used.
as CISYMM; only used if CISYMM is not present.
number of states in CI
as CISTATE, only used if CISTATE is not present.
records from which configurations can be selected
as CISELECT; only used if CISELCT is not present.
defines occupancy restrictions
as RESTRICT; only used if CIRESTRICT is not present.
number of occupied orbitals in each symmetry
as CIOCC; only used if CIOCC is not present.
number of closed-shell orbitals in each symmetry
as CICLOSED; only used if CICLOSED is not present.
number of core orbitals in each symmetry
as CICORE; only used if CICORE is not present.
record of orbitals used in CI
records for saving CI wavefunction (like SAVE card in CI)
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