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- W2312402912 endingPage "3598" @default.
- W2312402912 startingPage "3592" @default.
- W2312402912 abstract "Second-order Møller-Plesset perturbation theory (MP2) treats electron correlation at low computational cost, but suffers from basis set superposition error (BSSE) and fundamental inaccuracies in long-range contributions. The cost differential between complete basis set (CBS) and small basis MP2 restricts system sizes where BSSE can be removed. Range-separation of MP2 could yield more tractable and/or accurate forms for short- and long-range correlation. Retaining only short-range contributions proves to be effective for MP2 in the small aug-cc-pVDZ (aDZ) basis. Using one range-separation parameter, superior behavior is obtained versus both MP2/aDZ and MP2/CBS for inter- and intramolecular test sets. Attenuation of the long-range helps to cancel both BSSE and intrinsic MP2 errors. Direct scaling of the MP2 correlation energy proves useful as well. The resulting SMP2/aDZ, MP2(erfc, aDZ), and MP2(terfc, aDZ) methods perform far better than MP2/aDZ across systems with hydrogen-bonding, dispersion, and mixed interactions at a fraction of MP2/CBS computational cost." @default.
- W2312402912 created "2016-06-24" @default.
- W2312402912 creator A5015311244 @default.
- W2312402912 creator A5055313088 @default.
- W2312402912 date "2012-11-27" @default.
- W2312402912 modified "2023-09-24" @default.
- W2312402912 title "Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Møller–Plesset Calculations in the Small Aug-cc-pVDZ Basis Set" @default.
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- W2312402912 doi "https://doi.org/10.1021/jz301694b" @default.
- W2312402912 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26290993" @default.
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