[molpro-user] Molpro energy variables at MRCI-F12
cayoquimica at gmail.com
Tue Jan 10 16:58:27 CET 2017
Dear MOLPRO users and developers,
I am computing MRCI-F12 energies and get lost regarding the energies
When I make a calculation at the F12 level and asks for the energy with the
Davidson correction it gives me an energy that is neither the fixed,
relaxed or the rotated correction.
For instance there is an example of what I tried.
And the output is:
Reference energy -92.31349173
!CI-F12 STATE 1.1 Energy -92.548624174407
Cluster corrected energies -92.56542331 (Davidson, fixed
Cluster corrected energies -92.56526146 (Davidson, relaxed
SETTING E0 = -92.56531799 AU
SETTING E1 = -92.56547984 AU
SETTING E2 = -92.56547984 AU
SETTING E = -92.56531799 AU
I don't know which energy it is setting for any of the energd. In simple
MRCI the energies are consistent with the manual. I am using the 2012.1
Thanks in advance for any help
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