{"id":4697,"date":"2011-08-08T12:44:19","date_gmt":"2011-08-08T10:44:19","guid":{"rendered":"http:\/\/www.ehu.es\/sgi\/?p=4697"},"modified":"2015-10-30T10:33:48","modified_gmt":"2015-10-30T08:33:48","slug":"turbomole-2","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/sgi\/kalkulu-softwarea\/turbomole-2","title":{"rendered":"Turbomole"},"content":{"rendered":"<p>Presently\u00a0<a href=\"http:\/\/www.turbomole-gmbh.com\/\" target=\"_blank\">TURBOMOLE<\/a> is one of the fastest and most stable codes available for standard quantum chemical applications. Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and functionals, but to provide a fast and stable code which is able to treat molecules of industrial relevance at reasonable time and memory requirements.<\/p>\n<h2>Informazio Orokorra<\/h2>\n<p>Katalisi homogeneo, \u00a0heterogeneo, kimika organikoa eta inorganikoa, \u00a0 hainbat espectroskopia arazo eta biokimikako sistemak aztertzeko egokia da. Programaren funtzio nagusiak honakoak dira:<\/p>\n<ul>\n<li>DFT (LDA, GGA, h\u00edbridos).<\/li>\n<li>Erantzun funtzioak (HF, DFT).<\/li>\n<li> spin-orbita interazioekin ebaztutako kalkulu erlatibistak.<\/li>\n<li>Coupled-Cluster (CC2) kalkuluak oinarrizko eta kitzikatutako egoerentzat.<\/li>\n<li> Egoera kitzikoatuien arteko trantsizio momentu kalkuluak (monoelectronikoak) \u00a0CC2.<\/li>\n<li>Egituren optimizazioak (minimo eta trantsizio egoerak).<\/li>\n<li>Frekuentzi bibrazionalak ( HF eta DFT analitikoak, besteak numerikoki ebaztuak).<\/li>\n<li>NMR.<\/li>\n<li>C1 Douglas-Kroll-Hess energiak.<\/li>\n<li>ab initio dinamika molekularrak.<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h2>Nola Erabili<\/h2>\n<p>Guinness programa <code>\/software\/TURBOMOLE<\/code>, karpetan dago eta kalkuluak ilaretara bidaltzeko <code>send_turbo<\/code> tresna sortu da. Begiratu [intlink id=\u00bb4727&#8243; type=\u00bbpost\u00bb]\ufeff Turbomole nola bidali[\/intlink].<\/p>\n<p><a href=\"http:\/\/www.cosmologic.de\/index.php?cosId=3015&amp;crId=3\" target=\"_blank\">TmoleX<\/a>, tresna berriz inputak sortzeko eta emaitzak aztertzeko lagungarria da. <a href=\"http:\/\/www.cosmologic.de\/index.php?cosId=3015&amp;crId=3\" target=\"_blank\">TmoleX<\/a> dohan jaitsi daiteke PCan instalatzeko edo Guinness-en eskuragarri dago. TmoleX erabiltzeko exekutatu:<\/p>\n<pre>TmoleX<\/pre>\n<p>Kolan kalkulatzen ari den lan bat era garbi batean bukatzeko, adibidez 1111.arina zenbakiarekin exekutatzen hari denean, erabili:<\/p>\n<pre>turbomole_stop 1111<\/pre>\n<p>Gogoratu \u00abstop\u00bb fitxeroa ezabatzen kalkulua berriz bidali nahi baduzu.<\/p>\n<h2>Informazio gehiago<\/h2>\n<p><a href=\"http:\/\/www.turbomole-gmbh.com\/\" target=\"_blank\">Turbomole web orrialdea<\/a>.<\/p>\n<p><a href=\"http:\/\/www.ehu.es\/sgi\/INTRANET\/turbomole.pdf\" target=\"_blank\">Turbomole esku liburua<\/a>.<\/p>\n<p><a href=\"http:\/\/www.ehu.es\/INTRANET\/turbomoleTutorial.pdf\" target=\"_blank\">Turbomole tutoriala<\/a>.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Presently\u00a0TURBOMOLE is one of the fastest and most stable codes available for standard quantum chemical applications. Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and functionals, but to provide a fast and stable code which is able to treat molecules of industrial relevance &hellip; <a href=\"https:\/\/www.ehu.eus\/sgi\/kalkulu-softwarea\/turbomole-2\" class=\"more-link\">Seguir leyendo <span class=\"screen-reader-text\">Turbomole<\/span> <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_links_to":"","_links_to_target":""},"categories":[66,150,156],"tags":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/4697"}],"collection":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/comments?post=4697"}],"version-history":[{"count":18,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/4697\/revisions"}],"predecessor-version":[{"id":8201,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/4697\/revisions\/8201"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/media?parent=4697"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/categories?post=4697"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/tags?post=4697"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}