[molpro-user] df-ccsd(t)

Gregersen, Brent Brent.Gregersen at DEShawResearch.com
Fri May 23 17:36:04 BST 2008

It looks like df-ccsd(t) is not a supported calculation type (although
it probably isn't too hard to include it in future versions). 

In the interim, are there options that could be supplied to df-lccsd(t)
that would approximate a df-ccsd(t) calculation? THRBP=1.0 would seem to
be one obvious choice, but 1.0 doesn't seem to be a valid value. Also,
the various rclose/rweak and/or REXT*  parameters look like they could
be modified to get df-ccsd(t) like behavior.

Any hints on the best approach to do this approximation?

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