uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
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
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: 2015-01-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Lindh, Roland
In the same journal
Journal of Chemical Physics
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 392 hits
ReferencesLink to record
Permanent link

Direct link