Analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculation

Authors

Dejun Si, University of Nebraska-Lincoln
Hui Li, University of Nebraska - LincolnFollow

Date of this Version

10-2011

Document Type

Article

Comments

Published in THE JOURNAL OF CHEMICAL PHYSICS 135, 144107 (2011); doi:10.1063/1.3649947 Copyright © 2011 American Institute of Physics. Used by permission.

Abstract

The analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductor-like polarizable continuum model calculations are derived and implemented for spin-restricted closed shell (RMP2), Z-averaged spin-restricted open shell (ZAPT2), and spin-unrestricted open shell (UMP2) cases. Using these methods, the geometries of the S0 ground state and the T₁ state of three nucleobase pairs (guanine-cytosine, adenine-thymine, and adenine-uracil) in the gas phase and aqueous solution phase are optimized. It is found that in both the gas phase and the aqueous solution phase the hydrogen bonds in the T₁ state pairs are weakened by ∼1 kcal/mol as compared to those in the S₀ state pairs.