fwd:re:Re: [molpro-user] How to input singlet Pi state ?(1)
Jacques Lievin ( originally from jlievin@ulb.ac.be)
jlievin at ulb.ac.be
Fri Oct 7 10:52:11 BST 2005
It would be better to use a state average MCSCF calculation including both components of the singlet pi state. You will get in this way the correct two fold degeneracy of the pi state. A pi state of a linear molecule splits into a B1 and a B2 irreducible representations of the C2v point group used by molpro for performing the calculation. B1 and B2 corresponds to symmetries 2 and 3 of molpro. The correct input is thus:
basis=avtz
r=1.23
Geometry={angstrom;
C
O,C,r
}
multi;
occ,5,2,1
closed,4,1,1
wf,14,2,0
wf,14,3,0
good luck
Jacky
>The exact input should be in your case:
>
>basis=avtz
>r=1.23
>Geometry={angstrom;
>C
>O,C,r
>}
>multi;
>occ,5,2,1
>closed,4,1,1
>wf,14,2,0
>
>Peter
>
>
Jacky Liévin
Service de Chimie Quantique et Photophysique
CPi 160/09
50 av F.D. Roosevelt
B-1050 Bruxelles
Belgium
Tel: +32-2-650 4089
Fax: +32-2-650 4232
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