A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

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dc.contributor.author Solà i Puig, Miquel
dc.contributor.author Mestres i López, Jordi
dc.contributor.author Carbó-Dorca, Ramon
dc.contributor.author Duran i Portas, Miquel
dc.date.issued 1996
dc.identifier.citation Solà, M., Mestres, J., Carbó, R., i Duran, M. (1996). A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods. Journal of Chemical Physics, 104 (2), 636-647. Recuperat 28 març 2011, a http://link.aip.org/link/doi/10.1063/1.470859
dc.identifier.issn 0021-9606 (versió paper)
dc.identifier.issn 1089-7690 (versió electrònica)
dc.identifier.uri http://hdl.handle.net/10256/3310
dc.description.abstract A procedure based on quantum molecular similarity measures (QMSM) has been used to compare electron densities obtained from conventional ab initio and density functional methodologies at their respective optimized geometries. This method has been applied to a series of small molecules which have experimentally known properties and molecular bonds of diverse degrees of ionicity and covalency. Results show that in most cases the electron densities obtained from density functional methodologies are of a similar quality than post-Hartree-Fock generalized densities. For molecules where Hartree-Fock methodology yields erroneous results, the density functional methodology is shown to yield usually more accurate densities than those provided by the second order Møller-Plesset perturbation theory
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/10.1063/1.470859
dc.relation.ispartof © Journal of Chemical Physics, 1996, vol. 104, núm. 2, p. 636-647
dc.relation.ispartofseries Articles publicats (D-Q)
dc.rights Tots els drets reservats
dc.subject Electrons--Distribució
dc.subject Funcional de densitat, Teoria del
dc.subject Molècules
dc.subject Density functionals
dc.subject Electron distribution
dc.subject Molecules
dc.title A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods
dc.type info:eu-repo/semantics/article
dc.identifier.doi http://dx.doi.org/10.1063/1.470859


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