[molpro-user] two questions about virtual orbitals

[Peterson, Kirk]

Hi Karl,

sorry, no way to freeze virtuals in Molpro. I think also no on your 2nd question.

best,

-Kirk

On Nov 6, 2013, at 6:23 AM, Irikura, Karl K. Dr. <karl.irikura at nist.gov<mailto:karl.irikura at nist.gov>> wrote:

Hi,

Is there a way to freeze virtuals in CCSD calculations?  I’d like to compare valence-space FCI and CCSD.

Also, is there a way to improve the virtuals (like IVO), to make them better correlating orbitals?  Then I might not need orbital optimization before attempting the above.

Thanks for any tips!

Karl


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