Accuracy of the three-body fragment molecular orbital method applied to Møller–Plesset perturbation theory

✍ Scribed by Dmitri G. Fedorov; Kazuya Ishimura; Toyokazu Ishida; Kazuo Kitaura; Peter Pulay; Shigeru Nagase

• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 833 KB
• Volume: 28
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20645

✦ Synopsis

Abstract

The three‐body energy expansion in the fragment molecular orbital method (FMO) was applied to the 2nd order Møller–Plesset theory (MP2). The accuracy of both the two and three‐body expansions was determined for water clusters, alanine n‐mers (α‐helices and β‐strands) and one synthetic protein, using the 6‐31G* and 6‐311G* basis sets. At the best level of theory (three‐body, two molecules/residues per fragment), the absolute errors in energy relative to ab initio MP2 were at most 1.2 and 5.0 mhartree, for the 6‐31G* and 6‐311G* basis sets, respectively. The relative accuracy was at worst 99.996% and 99.96%, for 6‐31G* and 6‐311G*, respectively. A three‐body approximation was introduced and the optimum threshold value was determined. The protein calculation (6‐31G*) at the production level (FMO2/2) took 3 h on 36 3.2‐GHz Pentium 4 nodes and had the absolute error in the MP2 correlation energy of only 2 kcal/mol. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007