Posted by Roland Lindh on October 01, 2005 at 22:28:15:
In Reply to: Re: Offdiagonal Dipole Moment Matrix Element. posted by Chaehyuk Ko on September 27, 2005 at 22:44:58:
Hi,
the multipole moments in the (MS-)CASPT2 module are computed with an approximate effetive one-electron (MS-)CASPT2 matrix. That is, they are only approximate.
The off-diagagonals are not computed at all at any level of approxiation. And for the last question, I don't have a clue. We have to ask Per-Åke!
take care,
-roland