A new parallel algorithm of MP2 energy calculations

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 t...

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Bibliographic Details
Published in:Journal of computational chemistry 2006-03, Vol.27 (4), p.407-413
Main Authors: Ishimura, Kazuya, Pulay, Peter, Nagase, Shigeru
Format: Article
Language:English
Subjects:
Algorithms
Central processing units
Chemical Phenomena
Chemistry, Physical
Computer Simulation
CPUs
Energy
Firefly Luciferin - chemistry
large molecule
Models, Molecular
MP2 energy
Paclitaxel - chemistry
parallel algorithm
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Summary: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 (C47H51NO14) and luciferin (C11H8N2O3S2), 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 C130H10 (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
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.20348