[molpro-user] FCIDUMP FILE

[Peter Knowles]

Yes, no problem, for example,

geometry={He}
basis,cc-pVTZ;
rhf
{fci;occ,2,1,1,,1;dump}

You may like to be aware of https://bitbucket.org/pjknowles/fcidump , which gives a way of reading the file in another program.

Peter

> On 30 May 2015, at 14:27, Martin Spenke <martinspenke at yahoo.de> wrote:
> 
> Dear all, 
> 
> is there any way to obtain FCIDUMP file for a SPECIFIC active space and 
> not having to go through a full integral transformation for all virtual states ???
> 
> Best wishes
> Martin
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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 79182
Email: KnowlesPJ at Cardiff.ac.uk 

Yr Athro Peter J. Knowles
Yr Ysgol Cemeg, Prifysgol Caerdydd,
Prif Adeilad, Plas y Parc
Caerdydd CF10 3AT, DU
Ffôn: +44 2920 879182
Ebost: KnowlesPJ at Caerdydd.ac.uk
Ysgrifennwch ataf yn Gymraeg neu Saesneg