R. Cammi et al., Second-order Moller-Plesset analytical derivatives for the polarizable continuum model using the relaxed density approach, J PHYS CH A, 103(45), 1999, pp. 9100-9108
We present a method for evaluating second-order Moller-Plesset (MP2) energy
and gradients for solvated molecules described within the polarizable cont
inuum model (PCM). The explicit inclusion of solvent effects into the evalu
ation of the relaxed MP2 density through the Z-vector technique is reported
and analyzed. Applications to some one-electron response properties (dipol
es, electrostatic molecular potentials, electric field gradients) as well a
s nuclear gradients are presented.