[molpro-user] Transition Moments in CASPT2
alandc at umich.edu
Thu Jul 31 21:59:39 BST 2014
Unfortunately, I have become a little stumped.
I've found that density matrices for various states can be saved by way of
the DM card within RS2.
And I can access the particular density set I need using the DENSITY card
from section 4.11
But I can't determine a card that will force Molpro to calculate the
transition moments. The closest I've found is the TRANS card in the CI
program, but that requires wavefunctions stored on records as the inputs,
whereas I only have the density matrices.
I will keep trawling the manual and update any progress.
Any help in the meantime would be appreciated.
On Thu, Jul 31, 2014 at 10:17 AM, Alan Chien <alandc at umich.edu> wrote:
> 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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