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Article
Scaled Opposite-spin Second-order M ller-Plesset Correlation Energy: An Economical Electronic Structure Method
Journal of Chemical Physics
  • Yousung Jung, University of California, Berkeley
  • Rohini C. Lochan, University of California, Berkeley
  • Anthony D. Dutoi, University of California, Berkeley
  • Martin Head-Gordon, University of California, Berkeley
Document Type
Article
Department
Chemistry
DOI
10.1063/1.1809602
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.
Citation Information
Yousung Jung, Rohini C. Lochan, Anthony D. Dutoi and Martin Head-Gordon. "Scaled Opposite-spin Second-order M ller-Plesset Correlation Energy: An Economical Electronic Structure Method" Journal of Chemical Physics Vol. 121 Iss. 20 (2004) p. 9793 - 9802 ISSN: 0021-9606
Available at: http://works.bepress.com/anthony-dutoi/66/