[molpro-user] FCIDUMP

Martin Spenke martinspenke at yahoo.de
Thu Aug 20 16:59:15 BST 2015

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   


     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}


> 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
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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
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