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A new parallel algorithm of MP2 energy calculations
Author(s) -
Ishimura Kazuya,
Pulay Peter,
Nagase Shigeru
Publication year - 2006
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20348
Subject(s) - basis (linear algebra) , atomic orbital , basis set , perturbation theory (quantum mechanics) , molecular orbital , basis function , computational chemistry , energy (signal processing) , computer science , molecule , physics , mathematics , chemistry , quantum mechanics , density functional theory , geometry , electron
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 (1032 and 1484 basis functions, 164 correlated orbitals), and the latter with the aug‐cc‐pVDZ and aug‐cc‐pVTZ basis sets (530 and 1198 basis functions, 46 correlated orbitals). An MP2 energy calculation on C 130 H 10 (1970 basis functions, 265 correlated orbitals) completed in less than 2 h on 128 processors. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 407–413, 2006