Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory.
Identifieur interne : 000508 ( Ncbi/Curation ); précédent : 000507; suivant : 000509Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory.
Auteurs : Dmitri G. Fedorov [Japon] ; Kazuya Ishimura [Japon] ; Toyokazu Ishida [Japon] ; Kazuo Kitaura [Japon] ; Peter Pulay [États-Unis] ; Shigeru Nagase [Japon]Source :
- Journal of computational chemistry [ 0192-8651 ] ; 2007.
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 (alpha-helices and beta-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.
DOI: 10.1002/jcc.20645
PubMed: 17330884
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The accuracy of both the two and three-body expansions was determined for water clusters, alanine n-mers (alpha-helices and beta-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.</div></front></TEI></record>Pour manipuler ce document sous Unix (Dilib)
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