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 Versions 4.0.0, 3.0.3, 3.0.2, 3.0.0, 2.9.1 and 2.8.0.2 are available.<\/p>\n As of the 1st June 2017 ALL versions of ORCA are protected by a unix group. To be added to the group you must follow the ‘Restrictions on Use’ below.<\/p>\n All users of the software must individually register and agree to the End User License Agreement (EULA) on the ORCA download website<\/a>. Please then forward the registration confirmation email to its-ri-team@manchester.ac.uk<\/a> and request access to ORCA on the CSF. <\/p>\n Note:<\/strong> You must have agreed to the ORCA 4 license (confirmation emails prior to March 2017 cannot be accepted).<\/p>\n Visitor\/collaborators from other academic institutions may use the software. You must have a University of Manchester IT username. It is permitted to use your home institution email address when you register on the ORCA website.<\/p>\n Some guidance, which is not intended as a replacement for the EULA, is given below.<\/p>\n The EULA stipulates that:<\/p>\n You MUST NOT use ORCA:<\/p>\n It is not permitted:<\/p>\n The use of ORCA should be cited as per clause 5 of the EULA. <\/p>\n Note that any patent that is filed for as a result of using ORCA must be notified to the Max Planck Institute.<\/p>\n Please load the appropriate modulefile:<\/p>\n Note: this loads an mpi module required to run ORCA in parallel, therefore unloading the ORCA module will also unload this mpi module.<\/p>\n ORCA must be run in batch only.<\/p>\n or <\/p>\n The manual is available on the CSF and can be read using evince<\/a><\/p>\n The ORCA website<\/a><\/p>\n","protected":false},"excerpt":{"rendered":" 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. Versions 4.0.0, 3.0.3, 3.0.2, 3.0.0, 2.9.1 and 2.8.0.2 are available. Changes to accessing ORCA as of 1st June 2017 As of the 1st June 2017 ALL versions of ORCA are protected by a unix group. To be added to the group you must follow the ‘Restrictions on Use’ below. Restrictions on use.. Read more »<\/a><\/p>\n","protected":false},"author":2,"featured_media":0,"parent":31,"menu_order":0,"comment_status":"open","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-340","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/340","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/comments?post=340"}],"version-history":[{"count":21,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/340\/revisions"}],"predecessor-version":[{"id":4747,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/340\/revisions\/4747"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/31"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/media?parent=340"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}Changes to accessing ORCA as of 1st June 2017<\/h2>\n
Restrictions on use<\/h2>\n
What may ORCA be used for?<\/h3>\n
\n
What may ORCA not be used for?<\/h3>\n
\n
\n
How should the program be cited?<\/h3>\n
Set up procedure<\/h2>\n
\r\nmodule load apps\/binapps\/orca\/4.0.1\r\nmodule load apps\/binapps\/orca\/4.0.0 \r\nmodule load apps\/binapps\/orca\/3.0.3\r\nmodule load apps\/binapps\/orca\/3.0.2\r\nmodule load apps\/binapps\/orca\/3.0.0\r\nmodule load apps\/binapps\/orca\/2.9.1\r\nmodule load apps\/binapps\/orca\/2.8.0.2<\/pre>\n
Running the application<\/h2>\n
Serial batch job submission<\/h3>\n
\n
my.orca.inp<\/code>.<\/li>\n\r\n#!\/bin\/bash\r\n## Use the current directory as the working directory - input and output files are here\r\n#$ -cwd\r\n## Inherit the user environment from the login node\r\n#$ -V\r\n\r\n$ORCA_HOME\/orca my.orca.inp > out.txt\r\n<\/pre>\n<\/li>\n
qsub scriptname<\/code><\/li>\n<\/ul>\nParallel batch job submission<\/h3>\n
\n
my.orca.inp<\/code>.<\/li>\n\r\n#!\/bin\/bash\r\n#$ -cwd\r\n#$ -V\r\n#$ -pe smp.pe 4\r\n\r\n$ORCA_HOME\/orca my.orca.inp > out.txt\r\n<\/pre>\n<\/li>\n
\r\n! PAL4\r\n<\/pre>\n
\r\n%pal nprocs 4\r\n<\/pre>\n<\/li>\n
#$ -pe<\/code> line in your submission script to avoid scheduling issues.<\/li>\n! PALn<\/em><\/code> keyword is 8 because only ! PAL2 <\/code> to ! PAL8<\/code> keywords are supported.<\/li>\n%pal nprocs<\/code> is 24<\/li>\nsmp.pe<\/code> must be used pe for parallel ORCA jobs.<\/li>\n.inp<\/code><\/li>\nqsub scriptname<\/code><\/li>\nFurther info<\/h2>\n
Manual<\/h3>\n
\n
\r\nevince $ORCA_HOME\/manual\/OrcaManual4.0.0.pdf\r\n<\/pre>\n<\/li>\n
\r\nevince $ORCA_HOME\/manual\/OrcaManual3.0.3.pdf\r\n<\/pre>\n<\/li>\n
\r\nevince $ORCA_HOME\/manual\/OrcaManual3.0.2.pdf\r\n<\/pre>\n<\/li>\n
\r\nevince $ORCA_HOME\/manual\/OrcaManual3.0.pdf\r\n<\/pre>\n<\/li>\n
\r\nevince $ORCA_HOME\/manual\/OrcaManual2.9.pdf\r\n<\/pre>\n<\/li>\n<\/li>\n
\r\nevince $ORCA_HOME\/manual\/OrcaManual_2_8_0.final.pdf\r\n<\/pre>\n<\/li>\n<\/ul>\n
Examples<\/h3>\n
\r\nevince $ORCA_HOME\/manual\/ORCA-example-installation.pdf<\/pre>\n
ORCA Website<\/h3>\n