[molpro-user] Electron spin density at the nucleus

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Thu Jun 26 14:36:09 BST 2008

Dear Jacek,
You can certainly calculate the spin density at the MCSCF level; see https://www.molpro.net/info/current//doc/manual/node247.html
However the answer you get will not be very good for the problem that  
you mention!
On 26 Jun 2008, at 14:26, jacek klos wrote:

> Dear Molpro Users,
> Does anybody have an idea how to obtain electron spin density from  
> Molpro?
> Particularly, I am interested in the electron spin density at the  
> nucleus as a function of a distance between two atoms.
> Many thanks in advance for  help,
> Best
> Jacek
> __________________________________
> Jacek Klos, Ph. D.
> Department of Chemistry and Biochemistry
> University of Maryland
> College Park, MD 20742 USA
> http://www.researcherid.com/rid/A-6457-2008
> __________________________________

Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

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