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Local properties of quantum chemical systems: The LoProp approach

Gagliardi, Laura; Lindh, Roland LU and Karlström, Gunnar LU (2004) In Journal of Chemical Physics 121(10). p.4494-4500
Abstract
A new method is presented, which makes it possible to partition molecular properties like multipole moments and polarizabilities, into atomic and interatomic contributions. The method requires a subdivision of the atomic basis set into occupied and virtual basis functions for each atom in the molecular system. The localization procedure is organized into a series of orthogonalizations of the original basis set, which will have as a final result a localized orthonormal basis set. The new localization procedure is demonstrated to be stable with various basis sets, and to provide physically meaningful localized properties. Transferability of the methyl properties for the alkane series and of the carbon and hydrogen properties for the benzene,... (More)
A new method is presented, which makes it possible to partition molecular properties like multipole moments and polarizabilities, into atomic and interatomic contributions. The method requires a subdivision of the atomic basis set into occupied and virtual basis functions for each atom in the molecular system. The localization procedure is organized into a series of orthogonalizations of the original basis set, which will have as a final result a localized orthonormal basis set. The new localization procedure is demonstrated to be stable with various basis sets, and to provide physically meaningful localized properties. Transferability of the methyl properties for the alkane series and of the carbon and hydrogen properties for the benzene, naphtalene, and anthracene series is demonstrated. (C) 2004 American Institute of Physics. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
121
issue
10
pages
4494 - 4500
publisher
American Institute of Physics
external identifiers
  • wos:000223494500007
  • pmid:15332879
  • scopus:4644298111
ISSN
0021-9606
DOI
10.1063/1.1778131
language
English
LU publication?
yes
id
dd9689b8-8205-4b78-84c6-1d22e19b3ba8 (old id 138956)
date added to LUP
2007-07-03 11:30:12
date last changed
2017-12-03 03:20:53
@article{dd9689b8-8205-4b78-84c6-1d22e19b3ba8,
  abstract     = {A new method is presented, which makes it possible to partition molecular properties like multipole moments and polarizabilities, into atomic and interatomic contributions. The method requires a subdivision of the atomic basis set into occupied and virtual basis functions for each atom in the molecular system. The localization procedure is organized into a series of orthogonalizations of the original basis set, which will have as a final result a localized orthonormal basis set. The new localization procedure is demonstrated to be stable with various basis sets, and to provide physically meaningful localized properties. Transferability of the methyl properties for the alkane series and of the carbon and hydrogen properties for the benzene, naphtalene, and anthracene series is demonstrated. (C) 2004 American Institute of Physics.},
  author       = {Gagliardi, Laura and Lindh, Roland and Karlström, Gunnar},
  issn         = {0021-9606},
  language     = {eng},
  number       = {10},
  pages        = {4494--4500},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Local properties of quantum chemical systems: The LoProp approach},
  url          = {http://dx.doi.org/10.1063/1.1778131},
  volume       = {121},
  year         = {2004},
}