[Molpro-user] [molpro-user] How to alter the active space

[Nevin Oksuz]

dear Molpro users and Authors,
i have the same problem as John L. Payton: i could not swap the orbitals
17 and 19 for benzene. i put the input file below.  this input does not
do any swap! thanks in advance
! 2.com --> cas(6,6)/sto-3g guess=(read,alter) for swapping orbitals 17
and 19
!
***,benzene cas(6,6)/sto-3g alter orbitals 17 and 19
memory,200,m
!file,2,2_try.orb
gprint,basis,orbital,civector
basis=sto-3g
geomtyp=xyz
geometry={
nosym,noorient
12
Benzene rhf/sto-3g single point for determination of orbitals
C     0.000000     0.000000     0.000000
C     0.000000     0.000000     1.400000
C     1.212436     0.000000     2.100000
C     2.424871     0.000000     1.400000
C     2.424871     0.000000     0.000000
C     1.212436     0.000000    -0.700000
H    -0.943102     0.000000     1.944500
H     1.212436     0.000000     3.189000
H     3.367973     0.000000     1.944500
H     3.367973     0.000000    -0.544500
H     1.212436     0.000000    -1.789000
H    -0.943102     0.000000    -0.544500
}

rhf
put,molden,rot_rhf.molden

{mcscf
closed,18   ! this is CAS(6,6)
occ,24
state,1
rotate,17.1,19.1,angle=0
wf,42,1,0
cpmcscf,grad,1.1
}
put,molden,rot_swap.molden

-- 
Nevin Öksüz

Institut für Physikalische Chemie
Christian-Albrechts-Universität zu Kiel
Ludewig-Meyn-Str. 8, room 421, Tel.: +49 431/880-2833 
Max-Eyth-Str. 2,  room 10, Tel.: +49 431/880-5828
Mobile Phone : 01577-6238182
Fax.: +49 431/880-1704