A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components
dc.contributor.author
dc.date.accessioned
2011-03-23T10:20:36Z
dc.date.available
2010-12-14T12:54:44Z
2011-03-23T10:20:36Z
dc.date.issued
2002
dc.identifier.citation
Salvador, P., Duran, M., i Fradera, X. (2002). A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components. Journal of Chemical Physics, 116 (15), 6443-6457. Recuperat 23 març 2011,a http://link.aip.org/link/doi/10.1063/1.1463439
dc.identifier.issn
0021-9606
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dc.description.abstract
A comparision of the local effects of the basis set superposition error (BSSE) on the electron densities and energy components of three representative H-bonded complexes was carried out. The electron densities were obtained with Hartee-Fock and density functional theory versions of the chemical Hamiltonian approach (CHA) methodology. It was shown that the effects of the BSSE were common for all complexes studied. The electron density difference maps and the chemical energy component analysis (CECA) analysis confirmed that the local effects of the BSSE were different when diffuse functions were present in the calculations
dc.format.mimetype
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/10.1063/1.1463439
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© Journal of Chemical Physics, 2002, vol. 116, núm. 15, p. 6443-6457
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Tots els drets reservats
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dc.title
A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.eissn
1089-7690