[molpro-user] Electron spin density at the nucleus
KnowlesPJ at Cardiff.ac.uk
Thu Jun 26 14:36:09 BST 2008
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
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
> 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,
> Jacek Klos, Ph. D.
> Department of Chemistry and Biochemistry
> University of Maryland
> College Park, MD 20742 USA
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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user