{"id":5875,"date":"2022-02-24T12:04:06","date_gmt":"2022-02-24T12:04:06","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/csf3\/?page_id=5875"},"modified":"2025-06-19T18:00:32","modified_gmt":"2025-06-19T17:00:32","slug":"dalton","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/dalton\/","title":{"rendered":"Dalton"},"content":{"rendered":"<h2>Overview<\/h2>\n<p><a href=\"https:\/\/daltonprogram.org\/\">Dalton<\/a> is a program for the calculations of molecular properties at the HF, DFT, MCSCF, MC-srDFT, and CC levels of theory. Many of these properties are only available in the Dalton suite. Currently Dalton version 2022.0 is installed on the CSF3. LSDalton is <em>not<\/em> currently installed &#8211; <a href=\"\/csf3\/overview\/help\/\">contact us<\/a> should you require it:<\/p>\n<h2>Restrictions on use<\/h2>\n<p>There are no restrictions on accessing this software on the CSF. Please review the\u00a0 <a href=\"https:\/\/www.gnu.org\/licenses\/lgpl-3.0.en.html\">LGPL license<\/a>.<\/p>\n<h2>Set up procedure<\/h2>\n<p>We now recommend loading modulefiles within your jobscript so that you have a full record of how the job was run. See the example jobscript below for how to do this. Alternatively, you may load modulefiles on the login node and let the job <abbr title=\"add '#$ -V' to your jobscript\">inherit these settings<\/abbr>.<\/p>\n<p>Load one of the following modulefiles:<\/p>\n<pre>module load apps\/gcc\/dalton\/2022.0-non-mpi\r\nmodule load apps\/gcc\/dalton\/2022.0-mpi\r\n<\/pre>\n<p>Once the modules are loaded, the below command can be used to see more usage options available:<\/p>\n<pre>dalton --help\r\n<\/pre>\n<h2>Running the application<\/h2>\n<p>Please do not run Dalton on the login node. Jobs should be submitted to the compute nodes via batch.<\/p>\n<p>If you would like to run the Dalton test jobs below, here are the two input files &#8216;caffeine.mol&#8217; and &#8216;b3lyp_energy.dal&#8217; required:<\/p>\n<h3>caffeine.mol<\/h3>\n<p><code>BASIS<br \/>\n6-31G<br \/>\narbitrary text in here<br \/>\narbitrary text in here<br \/>\nAtomtypes=4 Angstrom<br \/>\nCharge=7.0 Atoms=4<br \/>\nN     3.831536     0.000000     0.062646<br \/>\nN     3.391185     0.000000     1.965657<br \/>\nN     1.092573     0.000000     2.175061<br \/>\nN     0.000000     0.000000     0.000000<br \/>\nCharge=6.0 Atoms=8<br \/>\nC     2.359623     0.000000     0.016662<br \/>\nC     2.346242     0.000000     1.466600<br \/>\nC     4.217536     0.000000     1.154419<br \/>\nC     0.000000     0.000000     1.440000<br \/>\nC     1.179579     0.000000    -0.825950<br \/>\nC    -1.305083     0.000000    -0.608570<br \/>\nC     1.079284     0.000000     3.614999<br \/>\nC     4.767291     0.000000    -1.031868<br \/>\nCharge=8.0 Atoms=2<br \/>\nO    -1.345306     0.000000     1.827493<br \/>\nO     1.192499     0.000000    -2.225890<br \/>\nCharge=1.0 Atoms=10<br \/>\nH    -2.067983     0.000000     0.168543<br \/>\nH    -1.417118     0.889165    -1.227242<br \/>\nH    -1.417118    -0.889165    -1.227242<br \/>\nH     0.049258     0.000000     3.968508<br \/>\nH     1.589271    -0.889165     3.982721<br \/>\nH     1.589271     0.889165     3.982721<br \/>\nH     4.222791     0.000000    -1.974970<br \/>\nH     5.393373     0.889165    -0.974180<br \/>\nH     5.393373    -0.889165    -0.974180<br \/>\nH     5.288201     0.000000     1.353412<br \/>\n<\/code><\/p>\n<h3>b3lyp_energy.dal<\/h3>\n<p><code>**DALTON INPUT<br \/>\n.OPTIMISE<br \/>\n**WAVE FUNCTION<br \/>\n.DFT<br \/>\nB3LYP<br \/>\n**END OF INPUT<\/code><\/p>\n<h3>Serial batch job submission<\/h3>\n<p>Create a batch submission script (which will load the modulefile in the jobscript), for example:<\/p>\n<pre>#!\/bin\/bash --login\r\n#$ -cwd             # Job will run from the current directory\r\n                    # NO -V line - we load modulefiles in the jobscript\r\n\r\nmodule load apps\/gcc\/dalton\/2022.0-non-mpi\r\nexport DALTON_TMPDIR=\/scratch\/$USER\r\ndalton b3lyp_energy.dal caffeine.mol\r\n<\/pre>\n<p>Submit the jobscript using:<\/p>\n<pre>qsub <em>scriptname<\/em><\/pre>\n<p>where <em>scriptname<\/em> is the name of your jobscript.<\/p>\n<h3>Parallel batch job submission<\/h3>\n<p>Create a batch submission script (which will load the modulefile in the jobscript), for example:<\/p>\n<pre>#!\/bin\/bash --login\r\n#$ -cwd             # Job will run from the current directory\r\n                    # NO -V line - we load modulefiles in the jobscript\r\n#$ -pe smp.pe 8     # Reserve 2-32 cores\r\n\r\nmodule load apps\/gcc\/dalton\/2022.0-non-mpi\r\nexport DALTON_TMPDIR=\/scratch\/$USER\r\ndalton -omp $NSLOTS b3lyp_energy.dal caffeine.mol\r\n<\/pre>\n<p>Submit the jobscript using:<\/p>\n<pre>qsub <em>scriptname<\/em><\/pre>\n<p>where <em>scriptname<\/em> is the name of your jobscript.<\/p>\n<div style=\"display: none;\">\n<h3>Multi-node parallel batch job submission<\/h3>\n<p>Create a batch submission script (which will load the modulefile in the jobscript), for example:<\/p>\n<pre>#!\/bin\/bash --login\r\n#$ -cwd             # Job will run from the current directory\r\n                    # NO -V line - we load modulefiles in the jobscript\r\n#$ -pe mpi-24-ib.pe 48 <span class=\"bashcom\"># multiples of 24 cores\r\n\r\nmodule load apps\/gcc\/dalton\/2022.0-mpi \r\nexport DALTON_TMPDIR=\/scratch\/$USER\r\nmpirun -np <span class=\"nslots\">$NSLOTS<\/span> dalton b3lyp_energy.dal caffeine.mol<\/span><\/pre>\n<p>Submit the jobscript using:<\/p>\n<pre>qsub <em>scriptname<\/em><\/pre>\n<p>where <em>scriptname<\/em> is the name of your jobscript.<\/p>\n<\/div>\n<h2>Further info<\/h2>\n<ul>\n<li><a href=\"https:\/\/daltonprogram.org\/documentation\/\">Various manuals<\/a> available on the Dalton website.<\/li>\n<li><a href=\"http:\/\/forum.daltonprogram.org\/\">Dalton forum<\/a>.<\/li>\n<\/ul>\n<h2>Updates<\/h2>\n<p>None.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Overview Dalton is a program for the calculations of molecular properties at the HF, DFT, MCSCF, MC-srDFT, and CC levels of theory. Many of these properties are only available in the Dalton suite. Currently Dalton version 2022.0 is installed on the CSF3. LSDalton is not currently installed &#8211; contact us should you require it: Restrictions on use There are no restrictions on accessing this software on the CSF. Please review the\u00a0 LGPL license. Set up.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/dalton\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":14,"featured_media":0,"parent":86,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-5875","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/5875","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\/14"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/comments?post=5875"}],"version-history":[{"count":15,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/5875\/revisions"}],"predecessor-version":[{"id":10393,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/5875\/revisions\/10393"}],"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=5875"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}