A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods
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 exp...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 1996 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/3310 |
| Acceso en línea: | http://hdl.handle.net/10256/3310 |
| Access Level: | acceso abierto |
| Palabra clave: | Electrons -- Distribució Funcional de densitat, Teoria del Molècules Density functionals Electron distribution Molecules |
| Sumario: | 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 |
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