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
Department/s
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