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Re^2: Additional XMCQDPT questions

Vladimir A. Mironov
vladimir.a.mironov@gmail.com


Try
$DET pures=.t. $END
This restricts averaging only on the states with the multiplicity you need.
Then, never try to find 40 states in ALDET, because it certainly becomes numerically unstable. IMO 15 states is more than enough in your case.
Alternatively, you could use GUGA CASSCF, which is inherently restricted to the one multiplicity and needs less value of nstate.

[ This message was edited on Wed Dec 22 '10 at 12:13pm by the author ]


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