Which wavefunction do ESPF charges correspond to?

Posted by João on March 12, 2013 at 21:18:47:

Now in version 7.8 ESPF charges are output in the property section of CASPT2 calculation, but it is not completely clear to me to which wavefuntion these charges correspond to. It seems that these charges are calculated before the multi-state diagonalization is performed, therefore I suspect they correspond to the state-averaged wavefunctions of the RASSCF calculation which are the reference wavefunctions in the perturbative CASPT2 calculation (if I understand correctly). However, there are differences in the ESPF charges reported by RASSCF and CASPT2 modules, so what distinguishes these two sets of charges?

I would also like to ask if it is possible to obtain the ESPF charges corresponding to the multi-state CASPT2 wavefunction.

Thank you in advance for the clarification.

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Re: Which wavefunction do ESPF charges correspond to? Nicolas Ferré 22:08:42 3/17/13 (0)

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: Now in version 7.8 ESPF charges are output in the property section of CASPT2 calculation, but it is not completely clear to me to which wavefuntion these charges correspond to. It seems that these charges are calculated before the multi-state diagonalization is performed, therefore I suspect they correspond to the state-averaged wavefunctions of the RASSCF calculation which are the reference wavefunctions in the perturbative CASPT2 calculation (if I understand correctly). However, there are differences in the ESPF charges reported by RASSCF and CASPT2 modules, so what distinguishes these two sets of charges? : I would also like to ask if it is possible to obtain the ESPF charges corresponding to the multi-state CASPT2 wavefunction. : Thank you in advance for the clarification.

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