[molpro-user] Reg: MCSCF: how to define spin symmetry for open shell systems
Kirk Peterson
kipeters at wsu.edu
Wed Oct 29 14:43:14 GMT 2008
Dear Ganga,
I believe you need to put the "state,6" directive after the "wf,
81,1,1" directive.
regards,
Kirk
On Oct 29, 2008, at 4:02 AM, Ganga Periyasamy wrote:
> 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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