{"id":73182,"date":"2005-11-03T00:00:00","date_gmt":"2005-11-03T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/desarrollos-gaussianos-de-bases-espacialmente-restringidas-obtencion-y-primeras-aplicaciones\/"},"modified":"2005-11-03T00:00:00","modified_gmt":"2005-11-03T00:00:00","slug":"desarrollos-gaussianos-de-bases-espacialmente-restringidas-obtencion-y-primeras-aplicaciones","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/estructura-molecular\/desarrollos-gaussianos-de-bases-espacialmente-restringidas-obtencion-y-primeras-aplicaciones\/","title":{"rendered":"Desarrollos gaussianos de bases espacialmente restringidas. obtencion y primeras aplicaciones"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Jes\u00fas S\u00e1nchez M\u00e1rquez <\/strong><\/h2>\n<p>Esta tesis, que contin\u00faa trabajos precedentes realizados con integraci\u00f3n monte carlo (r. Rodr\u00edguez huertas, 1995) y cuasimontecarlo (d. Zorrilla cuenca, 2001), estudia la combinaci\u00f3n de estos m\u00e9todos &#8211; de naturaleza puramente num\u00e9rica &#8211; con los de desarrollo gaussiano &#8211; de naturaleza m\u00e1s anal\u00edtica &#8211; que son los que se utilizan de forma est\u00e1ndar en la mayor\u00eda del software que se emplea actualmente para el c\u00e1lculo te\u00f3rico de las propiedades moleculares. al comienzo de la tesis se explican con detalle los fundamentos de ambas metodolog\u00edas (cuasimontecarlo y desarrollo gaussiano) y se analizan los problemas relacionados con su planteamiento inform\u00e1tico. Luego se propone un camino eficiente para combinar las dos metodolog\u00edas, y se presenta un amplio n\u00famero de resultados comparativos en el c\u00e1lculo de las integrales que aparecen en la determinaci\u00f3n te\u00f3rica de las propiedades at\u00f3micas y moleculares. La comparaci\u00f3n no se hace s\u00f3lo entre resultados para las propias integrales, sino que se aborda el c\u00e1lculo de las propiedades at\u00f3micas y moleculares empleando los distintos procedimientos de integraci\u00f3n. La comparaci\u00f3n de los resultados de estos complejos c\u00e1lculos, se utiliza como criterio para estimar la eficiencia de cada m\u00e9todo, en un contexto mucho m\u00e1s realista que si la comparaci\u00f3n se limitase a la de valores aislados de las integrales. por \u00faltimo, se presenta una serie de programas originales que permiten llevar a cabor el tipo de c\u00e1lculos abordados en la tesis de una forma c\u00f3moda, lo que resulta esencial para poder aplicar en la pr\u00e1ctica las metodolog\u00edas estudiadas.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Desarrollos gaussianos de bases espacialmente restringidas. obtencion y primeras aplicaciones<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Desarrollos gaussianos de bases espacialmente restringidas. obtencion y primeras aplicaciones <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Jes\u00fas S\u00e1nchez M\u00e1rquez <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 C\u00e1diz<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 11\/03\/2005<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Manuel Fern\u00e1ndez N\u00fa\u00f1ez<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: rafael Infante mac\u00edas <\/li>\n<li>rosa Rodr\u00edguez huertas (vocal)<\/li>\n<li>gerardo Delgado barrio (vocal)<\/li>\n<li>pedro Gomez calzada (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Jes\u00fas S\u00e1nchez M\u00e1rquez Esta tesis, que contin\u00faa trabajos precedentes realizados con integraci\u00f3n monte carlo (r. Rodr\u00edguez huertas, [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"footnotes":""},"categories":[1506,27766,1271,11599,50010],"tags":[30112,158918,44083,117299,3739,150116],"class_list":["post-73182","post","type-post","status-publish","format-standard","hentry","category-cadiz","category-estados-electronicos","category-estructura-molecular","category-teoria-cuantica","category-teoria-de-la-valencia","tag-gerardo-delgado-barrio","tag-jesus-sanchez-marquez","tag-manuel-fernandez-nunez","tag-pedro-gomez-calzada","tag-rafael-infante-macias","tag-rosa-rodriguez-huertas"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/73182","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/comments?post=73182"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/73182\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=73182"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=73182"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=73182"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}