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

Authors

Yousung Jung, University of California, Berkeley
Rohini C. Lochan, University of California, Berkeley
Anthony D. Dutoi, University of California, BerkeleyFollow
Martin Head-Gordon, University of California, Berkeley

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.

Recommended Citation

Jung, Y., Lochan, R. C., Dutoi, A. D., & Head-Gordon, M. (2004). Scaled Opposite-spin Second-order M ller-Plesset Correlation Energy: An Economical Electronic Structure Method. Journal of Chemical Physics, 121(20), 9793–9802. DOI: 10.1063/1.1809602
https://scholarlycommons.pacific.edu/cop-facarticles/219