[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.

frozen, 34
closed, 38
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
Number of states=6
Number of CSFs = 2520

State Symmetry 2

 Number of electrons= 5      Spin symmetry = Doublet             Space
Number of states=1
Number of CSFs = 1890

I will be grateful for any suggestions.

Thanks in advance

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