[molpro-user] open-shell, orbital-invariant mp2

Benj FitzPatrick benjfitz at uchicago.edu
Thu Sep 3 23:08:12 BST 2009


Hello,
I couldn't find any mention in the manual if rmp2 calls the same method that is
used during an rccsd/uccsd calculation with an rohf reference.  In the ccsd
calculations I see several iterations printed, but when I call rmp2 all by
itself I do not, and this difference led me to wonder if they are the same.  If
they are different, is there a way to call the orbital invariant rmp2 (I'm using
these in a vci calculation)?
Thanks,
Benj FitzPatrick
University of Chicago



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