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231223s2007 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.20645
|2 doi
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|a pubmed24n0562.xml
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|a DE-627
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|a eng
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1 |
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|a Fedorov, Dmitri G
|e verfasserin
|4 aut
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|a Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory
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|c 2007
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 25.06.2007
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|a Date Revised 07.02.2018
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright (c) 2007 Wiley Periodicals, Inc.
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|a 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
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|a Journal Article
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1 |
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|a Ishimura, Kazuya
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Ishida, Toyokazu
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kitaura, Kazuo
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Pulay, Peter
|e verfasserin
|4 aut
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| 700 |
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|a Nagase, Shigeru
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 28(2007), 9 vom: 15. Juli, Seite 1476-1484
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:28
|g year:2007
|g number:9
|g day:15
|g month:07
|g pages:1476-1484
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|u http://dx.doi.org/10.1002/jcc.20645
|3 Volltext
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