[molpro-user] FCIDUMP

[Peter Knowles]

Dear Martin,

Yes, that’s just what I gave you … please try it and see. In that example you should see the hamiltonian defined over the five active orbitals, as specified by the occ and core directives, in the FCIDUMP. It’s documented (but rather tersely) at http://www.molpro.net/info/2012.1/doc/manual/node450.html .

Finally, if you are interested in manipulating the contents of the FCIDUMP, you might be interested in using https://bitbucket.org/pjknowles/fcidump .

Best regards,
Peter
 
> On 20 Aug 2015, at 16:59, Martin Spenke <martinspenke at yahoo.de> wrote:
> 
> Dear Peter, 
> 
> This excludes the core orbitals from calculation but NOT virtual orbitals. I am looking for frozen virtual approximation, as explained in the 5th line of this document :
> http://vergil.chemistry.gatech.edu/resources/qchb/node3.html   
> 
> Bests
> Martin
> 
> 
> 
> Peter Knowles <KnowlesPJ at cardiff.ac.uk> schrieb am 17:29 Donnerstag, 20.August 2015:
> 
> 
> Yes, this is possible, for example
> 
> geometry={F;H,F,1.73}; basis,cc-pVDZ; rhf; {fci;occ,4,1,1; core,1; dump}
> 
> Peter
> 
> > On 12 Aug 2015, at 01:56, Martin Spenke <martinspenke at yahoo.de> wrote:
> > 
> > Hello, 
> > 
> > is there any way to restrict the number of virtual orbitals to a specific number in order to be able to generate a fcidump file for a specific active space ?
> > 
> > I know that one can freeze core orbitals, what about virtual orbitals ??? Is there any similar keyword for virtual orbitals, too ?
> > 
> > Best wishes
> > Spenke
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
> 
> 
> --
> 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
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 

--
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