[molpro-user] two questions about virtual orbitals

[Irikura, Karl K. Dr.]

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


-------------------------------------------------------------------
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>
http://www.nist.gov/mml/csd/informatics_research/index.cfm
-------------------------------------------------------------------

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20131106/b0e7781b/attachment.html>