Scaled Opposite Spin Second Order Moller-Plesset Correlation Energy: An Economical Electronic Structure Method

Journal Article · Mon Aug 02 04:00:00 EDT 2004

DOI:https://doi.org/10.1063/1.1809602· OSTI ID:842680

Jung, Yousung ^[1]; Lochan, Rohini C; Dutoi, Anthony D; Head-Gordon, Martin

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A simplified approach to treating the electron correlation energy is suggested in which only the alpha-beta component of the second order Moller-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) 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 5th order computational steps associated with MP2 theory, even without exploiting any spatial locality. A 4th order algorithm is given for evaluating the opposite spin MP2 energy using auxiliary basis expansions, and a Laplace approach, and timing comparisons are given.

• Research Organization: Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
• Sponsoring Organization: USDOE Director. Office of Science. Office of Basic Energy Sciences; National Institutes of Health. Q-Chem Inc. Small Business Innovation Research Program
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 842680
• Report Number(s): LBNL--56332
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ALGORITHMS
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
SPIN