{"id":6515,"date":"2013-02-05T20:26:12","date_gmt":"2013-02-05T18:26:12","guid":{"rendered":"http:\/\/www.ehu.es\/chemistry\/theory\/?p=6515"},"modified":"2025-11-07T17:07:14","modified_gmt":"2025-11-07T16:07:14","slug":"resources-2","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/5_kt-seminars\/resources-2\/","title":{"rendered":"Resources"},"content":{"rendered":"
<\/div>\n
\n

SOFTWARE<\/strong><\/p>\n

Our group is engaged in the development of in-house software for performing various types of theoretical calculations, namely the Donostia Natural Orbital Functional Software (DoNOF). <\/p>\n

<\/a>
\n\"\"<\/a> 
\nDoNOF is an open-source quantum chemistry code<\/a> that computes ground- and excited-state electronic structures of molecular systems using Natural Orbital Functional Theory<\/a>, and implements the Natural Orbital Functionals (NOFs)<\/a> developed by our research group.
\n <\/a><\/p>\n

In addition, we use different software with Group license (Q-CHEM<\/a>, ChemShell<\/a>) , and mostly, with University license. To see the latter, click here<\/a>.<\/p>\n

<\/a>
\n <\/a><\/p>\n

HARDWARE<\/strong><\/p>\n

In order to perform our calculations, we make use of the Scientific Computing Service<\/a> provided by the University of the Basque Country \/ Euskal Herriko Unibertsitatea.<\/p>\n

The Scientific Computing Service  provides high performance  computing resources, specialized technical support and consulting to researchers at the UPV\/EHU, other public organizations and companies.<\/p>\n

The service  provides  its own computing resources with powerfull  hardware, upgrade policies and distributes the computational resources. The service analizes new tendencies in HPC (HighPerformance Computing) for its possible  implementation in the UPV \/ EHU. The IZO-SGI  is part of the General Research Servicees (SGIker) of the UPV \/ EHU, and therefore complies with the protocols established by thge SGIker.<\/p>\n

All results published using the IZO-SGI  resources should acknowledgment its usage and send a copy of the publication. This publications will be used to evaluate the users when prioritizing the use of the Service herraminetas GeneralScientific Computing. The phrase we propose for the acknowledgments is:<\/p>\n

\n
Technical and human support provided by IZO-SGI, SGIker (UPV\/EHU, MICINN, GV\/EJ, ERDF and ESF) is gratefully acknowledged.<\/em><\/div>\n
<\/div>\n<\/blockquote>\n

The contact people of this service are<\/p>\n

Dr. Jose M. Mercero:<\/strong> jm.mercero@ehu.es (tel. 943015312)<\/p>\n<\/div>\n","protected":false},"excerpt":{"rendered":"

SOFTWARE Our group is engaged in the development of in-house software for performing various types of theoretical calculations, namely the Donostia Natural Orbital Functional Software (DoNOF).   DoNOF is an open-source quantum chemistry code that computes ground- and excited-state electronic structures of molecular systems using Natural Orbital Functional Theory, and implements the Natural Orbital Functionals […]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[78],"tags":[],"class_list":["post-6515","post","type-post","status-publish","format-standard","hentry","category-5_kt-seminars"],"blocksy_meta":[],"acf":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/6515","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/comments?post=6515"}],"version-history":[{"count":51,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/6515\/revisions"}],"predecessor-version":[{"id":20583,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/6515\/revisions\/20583"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=6515"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=6515"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=6515"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}