On the influence of the basis set superposition error on calculated vibrational frequencies

The relation between the so called basis set superposition error and intramolecular vibrational frequencies calculated at the Hartree Fock SCF level of approximation was investigated. A linear conformation of HF dimer was chosen as test system for the investigation. It was found that the direct basi...

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Bibliographic Details
Published inTheoretical chemistry accounts Vol. 110; no. 3; pp. 190 - 195
Main Authors Hermida-Ram n, Jose Manuel, Karlstr m, Gunnar, Nelander, Bengt
Format Journal Article
LanguageEnglish
Published 01.10.2003
Subjects
Atom and Molecular Physics and Optics
Atom- och molekylfysik och optik
Chemical Sciences
Fysik
Kemi
Natural Sciences
Naturvetenskap
Physical Sciences
Teoretisk kemi
Theoretical Chemistry
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Summary:The relation between the so called basis set superposition error and intramolecular vibrational frequencies calculated at the Hartree Fock SCF level of approximation was investigated. A linear conformation of HF dimer was chosen as test system for the investigation. It was found that the direct basis set superposition error for the studied system is rather small. It was further found that the shifts are mainly determined by the geometry parameters of the system
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-003-0471-1