{"id":408,"date":"2018-02-06T15:05:57","date_gmt":"2018-02-06T15:05:57","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/htccondor\/?page_id=408"},"modified":"2025-10-28T08:15:02","modified_gmt":"2025-10-28T08:15:02","slug":"gaussian","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/software\/gaussian\/","title":{"rendered":"Gaussian"},"content":{"rendered":"
\n

Overview<\/span><\/h2>\n

Gaussian is a general purpose computational chemistry software package developed by Gaussian Inc<\/a>.<\/p>\n

Restrictions on use\/License information<\/h2>\n

Gaussian has very restrictive license conditions and you must read, sign and return the Gaussian license agreement<\/a> to by attaching it to a request on our help form<\/a> before access to Gaussian on Condor can be granted. Once access is granted your IT account will be added to the group eps-admin-condor-GAUSSIAN_XX<\/tt>, until then any Gaussian jobs submitted will be Held<\/tt><\/strong>.<\/p>\n

There is no restriction on the number of simultaneously running Gaussian codes on HTCondor.<\/p>\n

Versions installed<\/span><\/h2>\n\n\n\n\n\n
Gaussian version<\/th>\nHTCondor ClassAd<\/th>\n<\/tr>\n
03<\/td>\nHAS_GAUSSIAN_03<\/td>\n<\/tr>\n
09<\/td>\nHAS_GAUSSIAN_09<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

Set up procedure on submit node<\/span><\/h2>\n

Gaussian jobs cannot<\/strong> be run interactively.<\/p>\n

Running the application<\/span><\/h2>\n

Running Gaussian jobs on HTCondor is simply a matter of submitting the job file with a suitable submit file.<\/p>\n

Universe = vanilla\r\n\r\nRequirements = (Target.Opsys == \"LINUX\" && Target.Arch == \"X86_64\" && <HTCondor ClassAd>=?=True)\r\nRequest_Memory = 1000\r\n\r\nLog = gaussian.log\r\nOutput = gaussian.out\r\nError = gaussian.error\r\nNotification = Error\r\n\r\nShould_Transfer_Files = Yes\r\nWhen_To_Transfer_Output = On_Exit\r\n\r\nExecutable = <wrapper_script>.sh\r\nTransfer_Executable = True\r\nArguments = <gaussian_job>.inp\r\nTransfer_Input_Files = <gaussian_job>.inp\r\n\r\nQueue\r\n<\/pre>\n
If your submit file is called submit.txt<\/tt> then your job can be submitted using the command condor_submit submit.txt<\/tt>.<\/p>\n
Sample Gaussian HTCondor jobs<\/h2>\n
    \n
  1. Example Gaussian job test006 from the Gaussian 09 test suite<\/a>.<\/li>\n<\/ol>\n
     <\/p>\n<\/div>\n","protected":false},"excerpt":{"rendered":"
    Overview Gaussian is a general purpose computational chemistry software package developed by Gaussian Inc. Restrictions on use\/License information Gaussian has very restrictive license conditions and you must read, sign and return the Gaussian license agreement to by attaching it to a request on our help form before access to Gaussian on Condor can be granted. Once access is granted your IT account will be added to the group eps-admin-condor-GAUSSIAN_XX, until then any Gaussian jobs submitted.. Read more »<\/a><\/p>\n","protected":false},"author":3,"featured_media":0,"parent":17,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-408","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/wp-json\/wp\/v2\/pages\/408","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\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/wp-json\/wp\/v2\/comments?post=408"}],"version-history":[{"count":14,"href":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/wp-json\/wp\/v2\/pages\/408\/revisions"}],"predecessor-version":[{"id":1253,"href":"https:\/\/ri.itservices.manchester.ac.uk\/htccondor\/wp-json\/wp\/v2\/pages\/408\/revisions\/1253"}],"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=408"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}