Re: transition dipole moments at CASPT2 level?


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Posted by Björn Roos on June 07, 2004 at 16:30:21:

In Reply to: transition dipole moments at CASPT2 level? posted by Marcin Makowski on June 07, 2004 at 10:48:38:

: Is there a possibility to calculate transition dipole moments by RASSI using CASPT2 wave functions? On the basis of manual it seems to me that it may be done when JOBMIX files are used instead of JOBIPHs. Is it really so?

:
: Yours,
: Marcin Makowski

Hi,
JOBMIX is a file that results from an MS-CASPT2 calculation. It contains a CASSCF wave function for each root that is the mixture of the CASSCF reference functions obtained in the MS-CASPT2 calculation. It is usually advantageous to use this function to compute transition properties when there is strong mixing between the states at the CASPT2 level. But note that this is still a CASSCF wave function. It is not a CASPT2 wave function. Such calculations cannot be done with RASSI.

Best Regards
Björn Roos



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