{"id":1820,"date":"2018-12-21T13:19:53","date_gmt":"2018-12-21T13:19:53","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/csf3\/?page_id=1820"},"modified":"2020-11-13T12:39:52","modified_gmt":"2020-11-13T12:39:52","slug":"nbo","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/nbo\/","title":{"rendered":"NBO"},"content":{"rendered":"<h2>Overview<\/h2>\n<p>The NBO (Natural Bond Orbital) program performs the analysis of a many electron molecular wavefunction in terms of localized electron pair bonding units. It can interface with Gaussian.<\/p>\n<h2>Restrictions on use<\/h2>\n<p>Access to NBO must be approved by Prof. Nik Kaltsoyannis. Please CC Prof. Kaltsoyannis on any request to access this software.<\/p>\n<p>Please note:<\/p>\n<ul>\n<li>that you must comply with all United States and United Kingdom export control laws and regulations controlling the export of the software, including, without limitation, all Export Administration Regulations of the United States Department of Commerce. Among other things, these laws and regulations prohibit, or require a license for, the export of certain types of software to specified countries.<\/li>\n<li>the software should be &#8220;used solely for peaceful civilian purposes and not for any purpose related to nuclear or missile technology, chemical or biological weaponry, or maritime nuclear propulsion purposes&#8221;.<\/li>\n<\/ul>\n<h2>Set up procedure<\/h2>\n<p>To access the software you must first load one of the following module files. For 8-bit integers, use:<\/p>\n<pre>\r\nmodule load apps\/binapps\/nbo\/6.0.19-i8             # Or apps\/binapps\/nbo\/6.0.19\r\nmodule load apps\/binapps\/nbo\/7.0-i8                # Or apps\/binapps\/nbo\/7.0\r\nmodule load apps\/binapps\/nbo\/7.0.8-i8              # Or apps\/binapps\/nbo\/7.0.8\r\n<\/pre>\n<p>For 4-bit integers, use:<\/p>\n<pre>module load apps\/binapps\/nbo\/6.0.19-i4\r\nmodule load apps\/binapps\/nbo\/7.0-i4\r\nmodule load apps\/binapps\/nbo\/7.0.8-i4\r\n<\/pre>\n<p>Most users will probably want to use 8-bit integers.<\/p>\n<h2>Running the software<\/h2>\n<p>Each module defines two environment variables <code>NBOEXE<\/code> and <code>GENEXE<\/code> which point to the relevant <code>nbo<\/code> executable and the <code>gennbo<\/code> executable respectively:<\/p>\n<pre>$NBOEXE  #This will run the relevant nbo.exe\r\n$GENEXE  #This will run the relevant gennbo.exe\r\n<\/pre>\n<h2>Interface with Gaussian 16<\/h2>\n<p>The NBO program can also be used with Gaussian 16. In order to use this you must be a member of both the<br \/>\nnbo and Gaussian16 groups. You must then load both the Gaussian 16 and one of the NBO module files:<\/p>\n<pre>\r\nmodule load apps\/binapps\/gaussian\/g16c01_em64t_detectcpu\r\nmodule load apps\/binapps\/nbo\/7.0.8\r\n<\/pre>\n<h2>Interface with Gaussian 09<\/h2>\n<p>The NBO program can also be used with Gaussian 09. In order to use this you must be a member of both the<br \/>\nnbo and Gaussian groups. You must then load both the Gaussian 09 and one of the NBO module files. You must also set<br \/>\nthe environment variable GAUNBO:<\/p>\n<pre>\r\nmodule load apps\/binapps\/gaussian\/g09d01_em64t\r\nmodule load apps\/binapps\/nbo\/6.0.19\r\nexport GAUNBO=\"g09nbo\"\r\n<\/pre>\n","protected":false},"excerpt":{"rendered":"<p>Overview The NBO (Natural Bond Orbital) program performs the analysis of a many electron molecular wavefunction in terms of localized electron pair bonding units. It can interface with Gaussian. Restrictions on use Access to NBO must be approved by Prof. Nik Kaltsoyannis. Please CC Prof. Kaltsoyannis on any request to access this software. Please note: that you must comply with all United States and United Kingdom export control laws and regulations controlling the export of.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/nbo\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":3,"featured_media":0,"parent":86,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-1820","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1820","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/comments?post=1820"}],"version-history":[{"count":19,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1820\/revisions"}],"predecessor-version":[{"id":4831,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1820\/revisions\/4831"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/86"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/media?parent=1820"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}