2012年7月
Unrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient
JOURNAL OF CHEMICAL PHYSICS
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- 巻
- 137
- 号
- 4
- 開始ページ
- 044110
- 終了ページ
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1063/1.4737860
- 出版者・発行元
- AMER INST PHYSICS
A consideration of the surrounding environment is necessary for a meaningful analysis of the reaction activity in large molecular systems. We propose an approach to perform unrestricted Hartree-Fock (UHF) calculations within the framework of the fragment molecular orbital (FMO) method (FMO-UHF) to study large systems with unpaired electrons. Prior to an energy analysis one has to optimize geometry, which requires an accurate analytic energy gradient. We derive the FMO-UHF energy and its analytic gradient and implement them into GAMESS. The performance of FMO-UHF is evaluated for a solvated organic molecule and a solvated metal complex, as well as for the active part of a protein, in terms of energy, gradient, and geometry optimization. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4737860]
- リンク情報
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- DOI
- https://doi.org/10.1063/1.4737860
- PubMed
- https://www.ncbi.nlm.nih.gov/pubmed/22852600
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000307611500011&DestApp=WOS_CPL
- URL
- https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84871680875&origin=inward
- ID情報
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- DOI : 10.1063/1.4737860
- ISSN : 0021-9606
- eISSN : 1089-7690
- PubMed ID : 22852600
- SCOPUS ID : 84871680875
- Web of Science ID : WOS:000307611500011