Local properties of quantum chemical systems: The LoProp approach
(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:
https://lup.lub.lu.se/record/138956
- author
- Gagliardi, Laura ; Lindh, Roland LU and Karlström, Gunnar LU
- organization
- publishing date
- 2004
- 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 (AIP)
- external identifiers
-
- wos:000223494500007
- pmid:15332879
- scopus:4644298111
- ISSN
- 0021-9606
- DOI
- 10.1063/1.1778131
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060), Theoretical Chemistry (S) (011001039)
- id
- dd9689b8-8205-4b78-84c6-1d22e19b3ba8 (old id 138956)
- date added to LUP
- 2016-04-01 12:14:59
- date last changed
- 2023-01-03 05:54:46
@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 (AIP)}},
series = {{Journal of Chemical Physics}},
title = {{Local properties of quantum chemical systems: The LoProp approach}},
url = {{http://dx.doi.org/10.1063/1.1778131}},
doi = {{10.1063/1.1778131}},
volume = {{121}},
year = {{2004}},
}