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Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)

A study was conducted on the methods of basis set superposition error (BSSE)-free geometry optimization and frequency calculations in clusters larger than a dimer. In particular, three different counterpoise schemes were critically examined. It was shown that the counterpoise-corrected supermolecule energy can be easily obtained in all the cases by using the many-body partitioning of energy

© Journal of Chemical Physics, 2003, vol. 118, núm. 2, p. 537-549

American Institute of Physics

Author: Salvador Sedano, Pedro
Szczȩśniak, Malgorzata M.
Date: 2003
Abstract: A study was conducted on the methods of basis set superposition error (BSSE)-free geometry optimization and frequency calculations in clusters larger than a dimer. In particular, three different counterpoise schemes were critically examined. It was shown that the counterpoise-corrected supermolecule energy can be easily obtained in all the cases by using the many-body partitioning of energy
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Citation: Salvador, P., i Szczȩśniak, M.M. (2003). Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4). Journal of Chemical Physics, 118 (2), 537-549. Recuperat 23 març 2011,a http://link.aip.org/link/doi/10.1063/1.1527011
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3296
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1527011
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2003, vol. 118, núm. 2, p. 537-549
Rights: Tots els drets reservats
Subject: Anàlisi d’error (Matemàtica)
Dinàmica molecular
Energia de superfície
Pertorbació (Matemàtica)
Error analysis (Mathematics)
Molecular dynamics
Perturbation (Mathematics)
Surface energy
Title: Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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