GPU Algorithm for the Scaled Opposite-Spin (SOS) MP2 Energy Evaluation
نویسندگان
چکیده
منابع مشابه
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), where MP2 is Møller-Plesset theory, yields results for relative energies and derivative propertie...
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متن کاملElectron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme.
The second-order Møller-Plesset perturbation energy (MP2) and the Random Phase Approximation (RPA) correlation energy are increasingly popular post-Kohn-Sham correlation methods. Here, a novel algorithm based on a hybrid Gaussian and Plane Waves (GPW) approach with the resolution-of-identity (RI) approximation is developed for MP2, scaled opposite-spin MP2 (SOS-MP2), and direct-RPA (dRPA) corre...
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The performance of a variety of high-level composite procedures, as well as lower-cost density functional theory (DFT)- and second-order perturbation theory (MP2)-based methods, for the prediction of absolute and relative R-X bond dissociation energies (BDEs) was examined for R = Me, Et, i-Pr and t-Bu, and X = H, CH(3), OCH(3), OH and F. The methods considered include the high-level G3(MP2)-RAD...
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ژورنال
عنوان ژورنال: Journal of the Mexican Chemical Society
سال: 2017
ISSN: 2594-0317,1870-249X
DOI: 10.29356/jmcs.v61i1.129