Title

Scaled Opposite-spin Second-order M ller-Plesset Correlation Energy: An Economical Electronic Structure Method

Document Type

Article

Publication Title

Journal of Chemical Physics

Department

Chemistry

ISSN

0021-9606

Volume

121

Issue

20

DOI

10.1063/1.1809602

First Page

9793

Last Page

9802

Publication Date

11-1-2004

Abstract

A simplified approach to treating the electron correlation energy is suggested in which only the α-β component of the second order Møller–Plesset energy is evaluated, and then scaled by an empirical factor which is suggested to be 1.3. This scaled opposite-spin second order energy (SOS-MP2), where MP2 is Møller–Plesset theory, yields results for relative energies and derivative properties that are statistically improved over the conventional MP2 method. Furthermore, the SOS-MP2 energy can be evaluated without the fifth order computational steps associated with MP2 theory, even without exploiting any spatial locality. A fourth order algorithm is given for evaluating the opposite spin MP2 energy using auxiliary basis expansions, and a Laplace approach, and timing comparisons are given.