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

In English

Författare

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

Publiceringsår

2003

Språk

Engelska

Sidor

190-195

Publikation/Tidskrift/Serie

Theoretical Chemistry Accounts

Volym

110

Issue

3

Dokumenttyp

Artikel i tidskrift

Förlag

Springer

Ämne

  • Atom and Molecular Physics and Optics
  • Theoretical Chemistry

Status

Published

ISBN/ISSN/Övrigt

  • ISSN: 1432-881X