{"id":1088,"date":"2022-12-07T10:42:39","date_gmt":"2022-12-07T10:42:39","guid":{"rendered":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/?page_id=1088"},"modified":"2025-10-28T08:14:20","modified_gmt":"2025-10-28T08:14:20","slug":"orca","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/software\/orca\/","title":{"rendered":"Orca"},"content":{"rendered":"<div class=\"entrytext\">\n<h2><span id=\"Overview\">Overview<\/span><\/h2>\n<p><a href=\"href=\">Orca<\/a> is an ab initio, DFT and semiempirical SCF-MO package for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules.<\/p>\n<h2>Restrictions on use\/License information<\/h2>\n<p><strong>All users<\/strong> of the software must individually register and agree to the <a href=\"https:\/\/orcaforum.kofo.mpg.de\/app.php\/privacypolicy\/policy\">End User License Agreement (EULA)<\/a>, for which we also provide some guidance below. To do this you must<\/p>\n<ul>\n<li style=\"list-style-type: none;\">\n<ul>\n<li>register on the <a href=\"https:\/\/orcaforum.kofo.mpg.de\/ucp.php?mode=register\">ORCA Forum<\/a><\/li>\n<li>You will then receive an email asking you to activate your account.<\/li>\n<li>Once you have activated your account and have logged into the forum for the first time, you will be presented with the EULA.<\/li>\n<li>You will need to read and agree (bottom of the page) to the EULA<\/li>\n<li>Once you have agreed to the policy, you will be automatically sent an email confirming that you have agreed to the EULA. Please then log a request for access <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/help\/\">via our form<\/a> and include a copy of your ORCA registration email.<\/li>\n<li>Sending confirmation that you have registered only for the forum is not sufficient for us to grant you access to ORCA on the CSF.<\/li>\n<li>Sending a copy of just the EULA is not sufficient.<\/li>\n<li>EULA confirmation emails issued prior to July 2021 cannot be accepted as they cover older versions of the software.<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<h2><span id=\"Versions_installed\">Versions installed<\/span><\/h2>\n<table border=\"1\" align=\"center\">\n<tbody>\n<tr>\n<th align=\"center\">ORCA version<\/th>\n<th align=\"center\">HTCondor ClassAd<\/th>\n<\/tr>\n<tr>\n<td align=\"center\">4.2.1<\/td>\n<td align=\"center\">HAS_ORCA_4_2_1<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h2><span id=\"Set_up_procedure_on_submit_node\">Set up procedure on submit node<\/span><\/h2>\n<p>To access the software, you must first load the module with:<\/p>\n<pre>module load orca\/4.2.1\r\n<\/pre>\n<h2><span id=\"Running_the_application\">Running the application<\/span><\/h2>\n<p>Running ORCA jobs on HTCondor is simply a matter of submitting the job file with a suitable submit file.<\/p>\n<pre>Universe = vanilla\r\n\r\nRequirements = (Target.Opsys == \"LINUX\" &amp;&amp; Target.Arch == \"X86_64\" &amp;&amp; &lt;HTCondor ClassAd&gt;=?=True)\r\nRequest_Memory = 1000\r\n\r\nLog = orca.log\r\nOutput = orca.out\r\nError = orca.error\r\nNotification = Error\r\n\r\nShould_Transfer_Files = Yes\r\nWhen_To_Transfer_Output = On_Exit\r\n\r\nExecutable = &lt;wrapper_script&gt;.sh\r\nTransfer_Executable = True\r\nArguments = &lt;orca_job&gt;.inp\r\nTransfer_Input_Files = &lt;orca_job&gt;.inp\r\n\r\nQueue\r\n<\/pre>\n<p>If your submit file is called <tt>submit.txt<\/tt> then your job can be submitted using the command <tt>condor_submit submit.txt<\/tt>.<\/p>\n<p>&nbsp;<\/p>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>Overview Orca is an ab initio, DFT and semiempirical SCF-MO package for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. Restrictions on use\/License information All users of the software must individually register and agree to the End User License Agreement (EULA), for which we also provide some guidance below. To do this you must register on the ORCA Forum You will then receive an email asking you to activate your account. Once.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/software\/orca\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":17,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-1088","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/wp-json\/wp\/v2\/pages\/1088","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/wp-json\/wp\/v2\/comments?post=1088"}],"version-history":[{"count":4,"href":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/wp-json\/wp\/v2\/pages\/1088\/revisions"}],"predecessor-version":[{"id":1252,"href":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/wp-json\/wp\/v2\/pages\/1088\/revisions\/1252"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/wp-json\/wp\/v2\/pages\/17"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/wp-json\/wp\/v2\/media?parent=1088"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}