[molpro-user] Printing transition density matrices

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Mon Nov 22 12:18:40 GMT 2010

Yes, this can be done. Here's an example. Peter


On 11 Nov 2010, at 20:36, Francoise Remacle wrote:

> Dear MOLPRO users,
> I would like to print the transition density matrices  at a fixed 
> geometry for an averaged MC-SCF MULTI computation. Is this possible?
> If I need to perform a CI;NOEXC computation after the MULTI, what is the 
> more efficient way to proceed.
> Many thanks in advance,
> Francoise Remacle
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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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