On the influence of the basis set superposition error on calculated vibrational frequencies
(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
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/128708
- author
- Hermida-Ramón, Jose Manuel ; Karlström, Gunnar LU and Nelander, Bengt LU
- organization
- publishing date
- 2003
- 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
- 2023-01-12 21:16:52
@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}}, }