[molpro-user] pi state in c8v symetry

[liuxj at iccas.ac.cn]

dear all
I wanna caculate pi state in c8v symmetry.
I give c2v symmetry then use lquant card, then which symmetry should I give
in wf card?
wf,8,?,0; lquant,1 

And I puzzled with another result,which is for sigma state.
when I give different occ card, it converged to different energy. how can I
know which is the exact convergence. multi card is as follows:
multi;occ,5,1,1;wf,8,1,0;lquant,0;
multi;occ,6,,,1;wf,8,1,0;lquant,0; 

thanks 

 


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