[molpro-user] Questions on the molpro FCI capabilities

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Fri Jun 19 10:59:36 BST 2009

On 18 Jun 2009, at 10:15, Evgeniy Gromov wrote:
> I am wondering if one can calculate several (an arbitrary number of)
> states using FCI in molpro. I am asking because I have a fci job which
> crashes (without any message) when I try to calculate more than 5
> states, although it works if 5 or less states are requested.

This is a bug in a format statement, which has now been fixed for the  
future, and the fix will be applied to version 2008.1 in due course  
after testing. Thanks for finding the problem.

> Also I am interested in calculating non-adiabatic coupling for
> fci-states. Can it be done with the molpro fci module?

No, there is no code in place to do this.

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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