[molpro-user] saving FCI vectors

[Peter Knowles]

This is possible, but hardly worth the trouble, as you will save only  
two or three iterations under normal circumstances. Unfortunately, it  
is not properly documented, but please find an example below.
Peter

geometry={h;h,h,r}
r=1.732
rhf
{fci;davidson,,,1.40,,,,,0}
r=1.722
rhf
{fci;davidson,,1.40}

On 31 Oct 2008, at 05:02, Jason Byrd wrote:

> Molpro users,
>
> I am trying to speed up a fci optg calculation by passing in the
> previous fci point's vectors and coefficients. Is it possible to save
> the fci vectors and coefficients then pass into a later fci  
> calculation?
>
> Jason
>
> -- 
> Jason Byrd
> Graduate Student
> Department of Physics
> University of Connecticut U-3046
> 2152 Hillside Road
> Storrs, CT 06269-3046
>
> Office: P209 Tel: 860-486-3484
> Email: byrd at phys.uconn.edu
>
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--
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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