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The role of the exchange in the embedding electrostatic potential for the fragment molecular orbital method

J. Chem. Phys. 131, 171106 (2009); doi:10.1063/1.3250349

Published 6 November 2009

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Dmitri G. Fedorov1 and Kazuo Kitaura (北浦和夫)1,2
1RICS, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
2Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan
We have examined the role of the exchange in describing the electrostatic potential in the fragment molecular orbital method and showed that it should be included in the total Fock matrix to obtain an accurate one-electron spectrum; however, adding it to the Fock matrices of individual fragments and pairs leads to very large errors. For the error analysis we have used the virial theorem; numerical tests have been performed for solvated phenol at the Hartree–Fock level with the 6-31G* and 6-311G** basis sets. ©2009 American Institute of Physics
History: Received 27 July 2009; accepted 29 September 2009; published 6 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/171106/1
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EPAPS

KEYWORDS and PACS

Keywords
PACS
  • 31.15.-p
    Calculations and mathematical techniques in atomic and molecular physics
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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