[molpro-user] deleting/freezing virtuals in CISD or CCSD?
kipeters at wsu.edu
Thu Apr 7 16:29:53 BST 2011
unfortunately I believe the answer is that there is currently no way to do this at all.
On Apr 7, 2011, at 5:09 AM, Gershom (Jan M.L.) Martin wrote:
> Dear Molpro-gurus:
> This is perhaps an oddball question, but is there a simple/straightforward way in Molpro to do a CISD or CCSD calculation in a subset of the virtual orbitals (e.g., with one or more virtuals at the top deleted)?
> Many thanks in advance
> Jan Martin
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> Molpro-user at molpro.net
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