{ "dc.contributor.author": "Salvador Sedano, Pedro" , "dc.contributor.author": "Szczȩśniak, Malgorzata M." , "dc.date.accessioned": "2011-03-23T11:31:57Z" , "dc.date.available": "2010-12-14T12:55:24Z" , "dc.date.available": "2011-03-23T11:31:57Z" , "dc.date.issued": "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" , "dc.identifier.issn": "0021-9606 (versió paper)" , "dc.identifier.issn": "1089-7690 (versió electrònica)" , "dc.identifier.uri": "http://hdl.handle.net/10256/3296" , "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" , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "American Institute of Physics" , "dc.relation.isformatof": "Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1527011" , "dc.relation.ispartof": "© Journal of Chemical Physics, 2003, vol. 118, núm. 2, p. 537-549" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Anàlisi d'error (Matemàtica)" , "dc.subject": "Dinàmica molecular" , "dc.subject": "Energia de superfície" , "dc.subject": "Pertorbació (Matemàtica)" , "dc.subject": "Error analysis (Mathematics)" , "dc.subject": "Molecular dynamics" , "dc.subject": "Perturbation (Mathematics)" , "dc.subject": "Surface energy" , "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": "http://dx.doi.org/10.1063/1.1527011" }