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

Hermida-Ramón, Jose Manuel ; Karlström, Gunnar LU and Nelander, Bengt LU (2003) In Theoretical Chemistry Accounts 110(3). p.190-195
Abstract
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
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Theoretical Chemistry Accounts
volume
110
issue
3
pages
190 - 195
publisher
Springer
external identifiers
  • wos:000186604300012
  • scopus:0242574562
ISSN
1432-881X
DOI
10.1007/s00214-003-0471-1
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060), Theoretical Chemistry (S) (011001039)
id
bb20e301-cba9-4dd0-ab43-9ecf7a4020d8 (old id 128708)
date added to LUP
2016-04-01 16:38:54
date last changed
2021-02-17 06:47:29
@article{bb20e301-cba9-4dd0-ab43-9ecf7a4020d8,
  abstract     = {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},
  author       = {Hermida-Ramón, Jose Manuel and Karlström, Gunnar and Nelander, Bengt},
  issn         = {1432-881X},
  language     = {eng},
  number       = {3},
  pages        = {190--195},
  publisher    = {Springer},
  series       = {Theoretical Chemistry Accounts},
  title        = {On the influence of the basis set superposition error on calculated vibrational frequencies},
  url          = {http://dx.doi.org/10.1007/s00214-003-0471-1},
  doi          = {10.1007/s00214-003-0471-1},
  volume       = {110},
  year         = {2003},
}