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

Författare:
Publiceringsår: 2003
Språk: Engelska
Sidor: 190-195
Publikation/Tidskrift/Serie: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
Volym: 110
Nummer: 3
Dokumenttyp: Artikel
Förlag: Springer

Sammanfattning

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

Disputation

Nyckelord

  • Chemistry

Övriga

Published
Yes
  • ISSN: 1432-881X

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