Posted by Ignacio Fernández Galván on October 24, 2011 at 10:59:47:
In Reply to: Re: Mulliken charges from PM-CASCI wave function? posted by Nicolas Ferre' on September 20, 2011 at 13:09:30:
: Is the Density keyword what you're looking for?
As far as I can see, no properties are calculated for the PM-CAS states after a MS-CASPT2 calculation. Orbitals, dipoles and charges are given for each individual state during the CASPT2 calculations, but after the MS part only the mixing coefficients and the CI coefficients of the mixed states are provided, but no further properties. The Density keyword does not change this.
Besides, the Density keyword seems to have some weird interaction with MS-CASPT2 (see message on 10/07/10)