Posted by Nicolas Ferré on March 17, 2013 at 22:08:42:
In Reply to: Which wavefunction do ESPF charges correspond to? posted by João on March 12, 2013 at 21:18:47:
ESPF and the population analyses like the Mulliken one are basically using the same density matrix. The default one in the caspt2 module is primarily built from the so-called Perturbed Modified CAS orbitals, if I'm correct. As far as I know, there is no population analysis at the end of MS-CASPT2, hence no ESPF analysis.