An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

Robert A. Distasio Jr., Ryan P. Steele, Young Min Rhee, Yihan Shao, Martin Head-Gordon. An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis. Journal of Computational Chemistry, 28(5):839-856, 2007. [doi]

Abstract

Abstract is missing.