DUGiDocsCounterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)
dc.contributor.author
dc.date.accessioned
2011-03-23T11:31:57Z
dc.date.available
2010-12-14T12:55:24Z
2011-03-23T11:31:57Z
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2003
dc.identifier.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
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0021-9606
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dc.description.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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application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1527011
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© Journal of Chemical Physics, 2003, vol. 118, núm. 2, p. 537-549
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.eissn
1089-7690