[molpro-user] CI spin density

[Peter Knowles]

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 :

geometry={b}
{rhf;wf,5,5,1}
{casscf;dm,1}
{cube,b.cube;density,type=spin}

Peter

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
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