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  • Title: Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method.
    Author: Jung Y, Lochan RC, Dutoi AD, Head-Gordon M.
    Journal: J Chem Phys; 2004 Nov 22; 121(20):9793-802. PubMed ID: 15549852.
    Abstract:
    A simplified approach to treating the electron correlation energy is suggested in which only the alpha-beta 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.
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