[molpro-user] Reg: MCSCF: how to define spin symmetry for open shell systems
Ganga Periyasamy
ganga.periyasamy at gmail.com
Wed Oct 29 11:02:30 GMT 2008
Dear Molpro Users,
I am running the MCSCF calculations for the doublet system in molpro 2008.1
version and trying to get possible excitation from the valence orbitals
(mainly from 3 alpha electrons and 2 beta electrons).
I would like to have 3 states with respect to alpha electrons and 3 states
for beta electrons.
*But while running the calculations i don't know how to define that? *
The molecule is present in the C1 symmetry and i have defined state in the
input as mentioned below.
{mcscf
occ,47
frozen, 34
closed, 38
state,6
wf,81,1,1 }
*the calculations finished successfully. But by default the 6 states went to
singlet electronic configuration rather than doublet.*
State Symmetry 1
Number of electrons= 6 Spin symmetry = Singlet Space
symmetry=1
Number of states=6
Number of CSFs = 2520
State Symmetry 2
Number of electrons= 5 Spin symmetry = Doublet Space
symmetry=1
Number of states=1
Number of CSFs = 1890
I will be grateful for any suggestions.
Thanks in advance
Ganga
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