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Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models

Söderhjelm, Pär LU ; Krogh, Jesper Wisborg LU ; Karlström, Gunnar LU ; Ryde, Ulf LU and Lindh, Roland LU (2007) In Journal of Computational Chemistry 28(6). p.1083-1090
Abstract
Localized multipole moments up to the fifth moment as well as localized dipole polarizabilities are calculated with the MpProp and the newly developed LoProp methods for a total of 20 molecules, predominantly derived from amino acids. A comparison of electrostatic potentials calculated from the multipole expansion obtained by the two methods with ab initio results shows that both methods reproduce the electrostatic interaction with an elementary charge with a mean absolute error of similar to 1.5 kJ/mol at contact distance and less than 0.1 kJ/mol at distances 2 angstrom further out when terms up to the octupole moments are included. The polarizabilities are tested with homogenous electric fields and are-found to have similar accuracy. The... (More)
Localized multipole moments up to the fifth moment as well as localized dipole polarizabilities are calculated with the MpProp and the newly developed LoProp methods for a total of 20 molecules, predominantly derived from amino acids. A comparison of electrostatic potentials calculated from the multipole expansion obtained by the two methods with ab initio results shows that both methods reproduce the electrostatic interaction with an elementary charge with a mean absolute error of similar to 1.5 kJ/mol at contact distance and less than 0.1 kJ/mol at distances 2 angstrom further out when terms up to the octupole moments are included. The polarizabilities are tested with homogenous electric fields and are-found to have similar accuracy. The MpProp method gives better multipole moments unless diffuse basis sets are used, whereas LoProp gives better polarizabilities. (C) 2007 Wiley Periodicals, Inc. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
multipole moments, polarizabilities, MOLCAS
in
Journal of Computational Chemistry
volume
28
issue
6
pages
1083 - 1090
publisher
John Wiley & Sons
external identifiers
  • wos:000245029500009
  • scopus:34047169249
ISSN
1096-987X
DOI
10.1002/jcc.20632
language
English
LU publication?
yes
id
be1892a8-2ec7-4b41-9a01-10918337fc3c (old id 671652)
date added to LUP
2007-12-19 08:57:22
date last changed
2017-02-26 04:12:52
@article{be1892a8-2ec7-4b41-9a01-10918337fc3c,
  abstract     = {Localized multipole moments up to the fifth moment as well as localized dipole polarizabilities are calculated with the MpProp and the newly developed LoProp methods for a total of 20 molecules, predominantly derived from amino acids. A comparison of electrostatic potentials calculated from the multipole expansion obtained by the two methods with ab initio results shows that both methods reproduce the electrostatic interaction with an elementary charge with a mean absolute error of similar to 1.5 kJ/mol at contact distance and less than 0.1 kJ/mol at distances 2 angstrom further out when terms up to the octupole moments are included. The polarizabilities are tested with homogenous electric fields and are-found to have similar accuracy. The MpProp method gives better multipole moments unless diffuse basis sets are used, whereas LoProp gives better polarizabilities. (C) 2007 Wiley Periodicals, Inc.},
  author       = {Söderhjelm, Pär and Krogh, Jesper Wisborg and Karlström, Gunnar and Ryde, Ulf and Lindh, Roland},
  issn         = {1096-987X},
  keyword      = {multipole moments,polarizabilities,MOLCAS},
  language     = {eng},
  number       = {6},
  pages        = {1083--1090},
  publisher    = {John Wiley & Sons},
  series       = {Journal of Computational Chemistry},
  title        = {Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models},
  url          = {http://dx.doi.org/10.1002/jcc.20632},
  volume       = {28},
  year         = {2007},
}