[molpro-user] Questions on the molpro FCI capabilities

[Peter Knowles]

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.
Peter

--
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