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

Author

Summary, in English

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

Publishing year

2003

Language

English

Pages

190-195

Publication/Series

Theoretical Chemistry Accounts

Volume

110

Issue

3

Document type

Journal article

Publisher

Springer

Topic

  • Atom and Molecular Physics and Optics
  • Theoretical Chemistry

Status

Published

ISBN/ISSN/Other

  • ISSN: 1432-881X