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Gunnar Karlström

Professor emeritus

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Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization

Author

  • Asbjörn Holt
  • Gunnar Karlström

Summary, in English

The intermolecular electrostatic and induction energy of a NEMO potential which includes intramolecular polarization, are compared with a regular NEMO potential and a NEMO potential with configurationally dependent local properties. It is shown that the inclusion of intramolecular polarization improves the description of the intermolecular interactions when using the NEMO potential. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1255-1266, 2009

Department/s

  • Computational Chemistry

Publishing year

2009

Language

English

Pages

1255-1266

Publication/Series

International Journal of Quantum Chemistry

Volume

109

Issue

6

Document type

Article

Publisher

John Wiley & Sons Inc.

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Keywords

  • intramolecular
  • intramolecule induction
  • Loprop
  • NEMO
  • force field
  • polarization

Status

Published

ISBN/ISSN/Other

  • ISSN: 0020-7608