Local properties of quantum chemical systems: The LoProp approach

Laura Gagliardi, Roland Lindh, Gunnar Karlström

Research output: Contribution to journalArticlepeer-review

250 Scopus citations

Abstract

A new method, LoProp, which makes is possible to partition properties like dipole moments and polarizabilities into atomic and interatomic contributions was presented. The localized properties have the same convergence behavior as the corresponding molecular properties with the basis sets. Transferability of the methyl properties in the alkane series and also of the C, H, CC, CH properties in the benzene, napthalene, and anthracene series was demonstrated.

Original languageEnglish (US)
Pages (from-to)4494-4500
Number of pages7
JournalJournal of Chemical Physics
Volume121
Issue number10
DOIs
StatePublished - Sep 8 2004

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