MOLPRO

20 THE CI PROGRAM 162
PAIRS=1:
print list of all pairs
CORE=0: print summary of internal configurations (N,N − 1 and N − 2
electron)
CORE=1: print internal configurations (N,N − 1,N − 2)
REF=0:
REF=1:
PSPACE:
HII:
HSS:
SPQ:
TEST=0:
TEST=1:
TEST=2:
CPU:
ALL:
print summary of reference configurations
print reference configurations and their coefficients
print p-space configurations
print diagonal elements for internals
print diagonal elements for singles
various levels of intermediate information in pair orthogonalization
routine.
print information at each subroutine call
print in addition information about I/O in LESW, SREIBW
print also information about I/O in FREAD, FWRITE
print analysis of CPU and I/O times
print everything at given level (be careful!)
20.6 Examples
***,Single reference CISD and CEPA-1 for water
r=0.957,angstrom
theta=104.6,degree;
geometry={O;
!z-matrix geometry input
H1,O,r;
H2,O,r,H1,theta}
{hf;wf,10,1;} !TOTAL SCF ENERGY -76.02680642
{ci;occ,3,1,1;core,1;wf,10,1;} !TOTAL CI(SD) ENERGY -76.22994348
{cepa(1);occ,3,1,1;core,1;wf,10,1;} !TOTAL CEPA(1) ENERGY -76.23799334
http://www.molpro.net/info/current/examples/h2o_cepa1.com
***,Valence multireference CI for X and A states of H2O
gthresh,energy=1.d-8
r=0.957,angstrom,theta=104.6,degree;
geometry={O;
!z-matrix geometry input
H1,O,r;
H2,O,r,H1,theta}
{hf;wf,10,1;} !TOTAL SCF ENERGY -76.02680642
{multi;occ,4,1,2;closed,2;frozen,1;wf,9,2,1;wf,9,1,1;tran,ly}
!MCSCF ENERGY -75.66755631
!MCSCF ENERGY -75.56605896
{ci;occ,4,1,2;closed,2;core,1;wf,9,2,1;save,7300.1}
!TOTAL MRCI ENERGY -75.79831209
{ci;occ,4,1,2;closed,2;core,1;wf,9,1,1;save,7100.1}
!TOTAL MRCI ENERGY -75.71309879
{ci;trans,7300.1,7100.1,ly}
!Transition moment = -0.14659810 a.u.
!Transition moment = 0.96200488i a.u.
http://www.molpro.net/info/current/examples/h2op_mrci_trans.com