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

Jose Manuel Hermida-Ramón; Gunnar Karlström; Bengt Nelander

doi:10.1007/s00214-003-0471-1

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

Jose Manuel Hermida-Ramón, Gunnar Karlström, Bengt Nelander

Research output: Contribution to journal › Article › peer-review

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

Original language	English
Pages (from-to)	190-195
Journal	Theoretical Chemistry Accounts
Volume	110
Issue number	3
DOIs	https://doi.org/10.1007/s00214-003-0471-1
Publication status	Published - 2003

Bibliographical note

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)

Subject classification (UKÄ)

Atom and Molecular Physics and Optics
Theoretical Chemistry

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10.1007/s00214-003-0471-1

Cite this

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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-Ram{\'o}n, {Jose Manuel} and Gunnar Karlstr{\"o}m and Bengt Nelander",

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AU - Hermida-Ramón, Jose Manuel

AU - Karlström, Gunnar

AU - Nelander, Bengt

N1 - 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)

PY - 2003

Y1 - 2003

N2 - 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

AB - 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

U2 - 10.1007/s00214-003-0471-1

DO - 10.1007/s00214-003-0471-1

M3 - Article

SN - 1432-881X

VL - 110

SP - 190

EP - 195

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 3

ER -

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

Abstract

Bibliographical note

Subject classification (UKÄ)

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