[molpro-user] pi state in c8v symetry

liuxj at iccas.ac.cn liuxj at iccas.ac.cn
Wed May 11 11:25:11 BST 2005

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:







































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