[molpro-user] two questions about virtual orbitals

Peterson, Kirk kipeters at wsu.edu
Wed Nov 6 15:52:34 GMT 2013

Hi Karl,

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



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


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!


Dr. Karl K. Irikura
National Institute of Standards and Technology
100 Bureau Drive, mail stop 8320
Gaithersburg, MD 20899-8320
voice:  301-975-2510   fax:  301-975-3670
email:  karl.irikura at nist.gov<mailto:karl.irikura at nist.gov>

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