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

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Tue Dec 4 12:54:23 GMT 2012

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.

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
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Prof. Peter J. Knowles             
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