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 Moller-Plesset analytical derivatives for the polarizable continuum model using the relaxed density approach / Cammi, Roberto; Mennucci, B; Tomasi, J.. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 103:(1999), pp. 9100-9108. [10.1021/jp991564w]
Second-order Moller-Plesset analytical derivatives for the polarizable continuum model using the relaxed density approach
CAMMI, Roberto;
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
