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Local properties of quantum chemical systems: The LoProp approach
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
2004 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 121, no 10, 4494-4500 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2004. Vol. 121, no 10, 4494-4500 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-143904DOI: 10.1063/1.1778131PubMedID: 15332879OAI: oai:DiVA.org:uu-143904DiVA: diva2:394365
Available from: 2011-02-02 Created: 2011-01-25 Last updated: 2017-12-11Bibliographically approved

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Lindh, Roland

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