We present a method for evaluating second-order Moller-Plesset (MP2) energy and gradients for solvated molecules described within the polarizable continuum model (PCM). The explicit inclusion of solvent effects into the evaluation of the relaxed MP2 density through the Z-vector technique is reported and analyzed. Applications to some one-electron response properties (dipoles, electrostatic molecular potentials, electric field gradients) as well as nuclear gradients are presented.
Second order Moeller-Plesset analytical derivatives for the Polarizable Continuum Model using the relaxed density approach
MENNUCCI, BENEDETTA;TOMASI, IACOPO
1999-01-01
Abstract
We present a method for evaluating second-order Moller-Plesset (MP2) energy and gradients for solvated molecules described within the polarizable continuum model (PCM). The explicit inclusion of solvent effects into the evaluation of the relaxed MP2 density through the Z-vector technique is reported and analyzed. Applications to some one-electron response properties (dipoles, electrostatic molecular potentials, electric field gradients) as well as nuclear gradients are presented.File in questo prodotto:
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