[molpro-user] FCI saving and loading vectors

[Peter Knowles]

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

fci;state,2;davidson,,,1.40,,,,,0
fci;state,1;davidson,,1.40
fci;state,1;davidson,,2.40

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

fci;state,2;davidson,,,1.40,,,,,0
fci;state,2;davidson,,1.40

Peter

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,
> 
> PRK
> 
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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