[molpro-user] Heoo, I have a question to ask

[Dan Kats]

You can set orbitals to zero in matrop, e.g. for orbital 10.1:

hf
{matrop
LOAD,orbs,ORB,2100.2
ADDVEC,orbs,10.1,orbs,10.1,-1
SAVE,orbs,2100.2,ORBITALS
}

and then run ccsd calculation without orbital orthogonalization:
{ccsd
thresh,orth=false
}

Daniel


On 4 December 2012 12:54, Peter Knowles <KnowlesPJ at cardiff.ac.uk> wrote:

> This is a question which comes up from time to time - eg
> http://www.molpro.net/pipermail/molpro-user/2009-April/003041.html . I'm
> afraid that with most of the correlated methods in Molpro (exception: full
> CI), there is no facility for deleting orbitals from the virtual space. The
> only thing you can try is to remove high energy functions from the atomic
> orbital basis set by specifying appropriate contractions.
> Peter
>
> On 4 Dec 2012, at 01:44, xu_enhua <xu_enhua at 163.com> wrote:
>
> > May I ask how to deleting some higherst virtual orbitals in correlation
> energy calculations such
> > as MRCI(Q) or CC?
> > Thank you very much!
> > Best wishes,
> > Enhua Xu PhD,
> > Nanjing University
> >
> >
> > _______________________________________________
> > 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 74805 Email KnowlesPJ at Cardiff.ac.uk
> WWW
> http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
>
>
>
>
>
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> --
> Daniel Kats
> Centre for Computational Chemistry
> School of Chemistry, University of Bristol
> Bristol BS8 1TS, UK
>
>  <http://www.molpro.net/mailman/listinfo/molpro-user>


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