A new parallel algorithm of MP2 energy calculations

✍ Scribed by Kazuya Ishimura; Peter Pulay; Shigeru Nagase

• Publisher: John Wiley and Sons
• Year: 2006
• Tongue: English
• Weight: 172 KB
• Volume: 27
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20348

✦ Synopsis

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 (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