Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method

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),...

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Bibliographic Details
Published in:The Journal of chemical physics 2004-11, Vol.121 (20), p.9793-9802
Main Authors: Jung, Yousung, Lochan, Rohini C, Dutoi, Anthony D, Head-Gordon, Martin
Format: Article
Language:English
Subjects:
Algorithms
Electrons
Models, Theoretical
Molecular Structure
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1809602