[molpro-user] How to input singlet Pi state ?(1)

Peter REINHARDT reinh at lct.jussieu.fr
Fri Oct 7 09:23:23 BST 2005


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



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