[molpro-user] CI spin density

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Tue May 3 06:06:09 BST 2011

Construction of the spin density is implemented in Molpro, but just for the CASSCF method: http://www.molpro.net/info/current/doc/manual/node251.html :



On 29 Apr 2011, at 13:36, ioffe wrote:

> 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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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
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