Local properties of quantum chemical systems: The LoProp approach

Laura Gagliardi, Roland Lindh, Gunnar Karlström

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

Sammanfattning

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.
Originalspråkengelska
Sidor (från-till)4494-4500
TidskriftJournal of Chemical Physics
Volym121
Nummer10
DOI
StatusPublished - 2004

Bibliografisk information

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)

Ämnesklassifikation (UKÄ)

  • Atom- och molekylfysik och optik
  • Teoretisk kemi

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