[molpro-user] Transition Moments in CASPT2

[Alan Chien]

The OPTION,ITRDM=1 option for the CI program is recognized by the RS2
program, but doesn't seem to do anything when run.

The RS2 program outputs the following

1PROGRAM * RS2 (Multireference RS Perturbation Theory)     Authors: H.-J.
>> Werner (1993), P. Celani (1998)
>
>
>
>             XMS-CASPT2 extension: T. Shiozaki (2011)
>
>
>
>   Level shift= 0.20
>
>
>
>     Transition moment calculation
>
>     ============================
>
>
And that's it. By this point, I'm fairly certain that you have to mess with
the source code if you want to get MS-CASPT2 transition moments.


On Thu, Jul 31, 2014 at 4:59 PM, Alan Chien <alandc at umich.edu> wrote:

> 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.
>
> ~Alan Chien
>
>
> 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
>> calculation?
>>
>> 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.
>>
>> Thanks,
>> ALan CHien
>>
>> ps - All section numbers are from Molpro User Manual 2012.1
>>
>
>
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