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

Dejun Si; Hui Li

doi:10.1063/1.3649947

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

J Chem Phys. 2011 Oct 14;135(14):144107. doi: 10.1063/1.3649947.

Authors

Dejun Si¹, Hui Li

Affiliation

¹ Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.

PMID: 22010698
DOI: 10.1063/1.3649947

Abstract

The analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike 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 S(0) ground state and the T(1) 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 T(1) state pairs are weakened by ~1 kcal/mol as compared to those in the S(0) state pairs.