[molpro-user] Transition Moments in CASPT2

Alan Chien alandc at umich.edu
Thu Jul 31 15:17:15 BST 2014

Is it possible to calculate transition moments in a state-averaged CASPT2

The manual states in section 21.1 "the calculation of CASPT2/RASPT2 density
matrices (and therefore molecu- lar properties) is presently possible only
with the RS2 command..."

And so I would think that transition moments could be calculated (with
rs2), but there aren't any explicit instructions in chapter 21. Careful
reading seems to hint that a lot of the MRCI commands will work in CAPT2
calcs however.

Thus, I'm currently trying the commands that are explicitly mentioned for
one-electron properties in the CI chapter, chapter 20. Specifically
sections 20.3.13 and 20.3.14 (EXPEC and TRANS). Although now I wonder where
CASPT2 saves its wavefunctions for use in TRANS. Or if I have to do that
manually with a SAVE command.

Anyways, any help/confirmation would be nice so that I don't fumble around
in the dark too much.

ALan CHien

ps - All section numbers are from Molpro User Manual 2012.1
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