[molpro-user] FCI saving and loading vectors

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Fri Sep 14 18:11:00 BST 2012

The saving of the excited states works fine, and these can be loaded individually in another run, e.g.


However with the code you have, it is not possible to start a multistate FCI calculation with more than one trial eigenvector. A fix for this has now been made for versions 2010.1 and 2012.1, and will appear in the tar ball soon.  When you have that, you can do



On 13 Sep 2012, at 10:44, Petra R Kapralova-Zdanska <kapralova at jh-inst.cas.cz> wrote:

> Dear Molpro users,
> I would like to save FCI vectors for several excited states and
> then use them again as a starting point for a subsequent FCI
> diagonalization. In this mailing list, I have found a way to save and
> load the ground state FCI vector, which works fine:
>  fci;state,1;davidson,,,1.40,,,,,0
>   fci;state,1;davidson,,1.40
> As I need to extend this method for the excited states,
> I tried this modification:
>  fci;state,10;davidson,,,1.40,,,,,0
>   fci;state,10;davidson,,1.40
> but it only saves/loads the FCI ground state.
> How to accomplish my idea?
> Thanks,
> <kapralova.vcf>_______________________________________________
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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 74805 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

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