[molpro-user] CI spin density

ioffe ioffe at phys.chem.msu.ru
Fri Apr 29 13:36:10 BST 2011

Dear MOLPRO users,

I wonder whether it is possible to generate a CUBE file for spin density of a non-singlet root of an arbitrary CI (such as, say, CISDTQ). My friend told me this must be feasible but I found no direct indications in the manual.

Thank you in advance,

Dr. Ilya Ioffe
Department of Chemistry
Moscow State University  
Moscow 119991 Russia

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