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• W2006996926 abstract "A new parallel algorithm has been developed for second-order Møller-Plesset perturbation theory (MP2) energy calculations. Its main projected applications are for large molecules, for instance, for the calculation of dispersion interaction. Tests on a moderate number of processors (2-16) show that the program has high CPU and parallel efficiency. Timings are presented for two relatively large molecules, taxol (C(47)H(51)NO(14)) and luciferin (C(11)H(8)N(2)O(3)S(2)), the former with the 6-31G* and 6-311G** basis sets (1,032 and 1,484 basis functions, 164 correlated orbitals), and the latter with the aug-cc-pVDZ and aug-cc-pVTZ basis sets (530 and 1,198 basis functions, 46 correlated orbitals). An MP2 energy calculation on C(130)H(10) (1,970 basis functions, 265 correlated orbitals) completed in less than 2 h on 128 processors." @default.
• W2006996926 created "2016-06-24" @default.
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• W2006996926 date "2006-01-01" @default.
• W2006996926 modified "2023-10-16" @default.
• W2006996926 title "A new parallel algorithm of MP2 energy calculations" @default.
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• W2006996926 doi "https://doi.org/10.1002/jcc.20348" @default.
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