{"id":99,"date":"2014-10-18T14:49:42","date_gmt":"2014-10-18T14:49:42","guid":{"rendered":"https:\/\/sharc-md.org\/?page_id=99"},"modified":"2023-04-14T13:30:39","modified_gmt":"2023-04-14T13:30:39","slug":"prerequisites","status":"publish","type":"page","link":"https:\/\/sharc-md.org\/?page_id=99","title":{"rendered":"Prerequisites"},"content":{"rendered":"<p>If you want to <a title=\"Download\" href=\"https:\/\/sharc-md.org\/?page_id=17\">download<\/a> SHARC, please note that SHARC is only compatible with Linux systems. Windows and OS X are currently not supported.<\/p>\n<p>You will need to have a Fortran 90 compiler, the libraries BLAS, LAPACK and FFTW3 and Python 3 installed on your system.<\/p>\n<h4><strong>Quantum Chemistry Programs<\/strong><\/h4>\n<p>The SHARC suite comes with an interface allowing to perform dynamics on\u00a0analytical potentials. In order to carry out ab-initio (CASSCF) on-the-fly dynamics, you also need one of the following quantum chemistry programs:<\/p>\n<ul>\n<li><a href=\"http:\/\/www.molpro.net\/\" target=\"_blank\" rel=\"noopener noreferrer\">MOLPRO\u21d7<\/a>\u00a0(version 2010, 2012, or 2015)<\/li>\n<li><a href=\"https:\/\/gitlab.com\/Molcas\/OpenMolcas\" target=\"_blank\" rel=\"noopener noreferrer\">OPENMOLCAS\u21d7<\/a> (versions 18 to 23) or <a href=\"http:\/\/www.molcas.org\/\" target=\"_blank\" rel=\"noopener noreferrer\">MOLCAS\u21d7<\/a> (8.3 or 8.4), optionally with <a href=\"http:\/\/www.molcas.org\/documentation\/manual\/node79.html\" target=\"_blank\" rel=\"noopener noreferrer\">TINKER\u21d7<\/a><\/li>\n<li><a href=\"http:\/\/www.univie.ac.at\/columbus\/docs_COL70\/documentation_main.html\" target=\"_blank\" rel=\"noopener noreferrer\">COLUMBUS\u21d7<\/a> (version 7.0), optionally with working\u00a0<a href=\"https:\/\/www.univie.ac.at\/columbus\/docs_COL70\/columbus_molcas_link.html\" target=\"_blank\" rel=\"noopener noreferrer\">COLUMBUS-MOLCAS-interface\u21d7<\/a><\/li>\n<li><a href=\"https:\/\/www.scm.com\/product\/adf\/\" target=\"_blank\" rel=\"noopener noreferrer\">ADF\u21d7<\/a>\u00a0(version 2019 or newer)<\/li>\n<li><a href=\"http:\/\/www.turbomole.com\/\" target=\"_blank\" rel=\"noopener noreferrer\">TURBOMOLE\u21d7<\/a> (versions 6.6, 7.0 to 7.7), optionally with <a href=\"https:\/\/orcaforum.cec.mpg.de\/\" target=\"_blank\" rel=\"noopener noreferrer\">ORCA\u21d7<\/a>\u00a03 or 4.0 for SOCs and\/or with <a href=\"http:\/\/www.molcas.org\/documentation\/manual\/node79.html\" target=\"_blank\" rel=\"noopener noreferrer\">TINKER\u21d7<\/a><\/li>\n<li><a href=\"http:\/\/gaussian.com\/\" target=\"_blank\" rel=\"noopener noreferrer\">GAUSSIAN\u21d7<\/a>\u00a0(version 09 or 16)<\/li>\n<li><a href=\"https:\/\/orcaforum.cec.mpg.de\/\" target=\"_blank\" rel=\"noopener noreferrer\">ORCA\u21d7<\/a> (version 5), optionally with <a href=\"http:\/\/www.molcas.org\/documentation\/manual\/node79.html\" target=\"_blank\" rel=\"noopener noreferrer\">TINKER\u21d7<\/a><\/li>\n<li><a href=\"https:\/\/nubakery.org\/\" target=\"_blank\" rel=\"noopener noreferrer\">BAGEL\u21d7<\/a>\u00a0(commit 0ea6b59 or newer), also requires <a href=\"http:\/\/pyquante.sourceforge.net\/\" target=\"_blank\" rel=\"noopener noreferrer\">PyQuante\u21d7<\/a><\/li>\n<\/ul>\n<h4><strong>Additional Programs<\/strong><\/h4>\n<p>For full functionality of the SHARC suite, several additional programs are recommended:<\/p>\n<ul>\n<li>The Python package <a title=\"http:\/\/www.numpy.org\/\" href=\"http:\/\/www.numpy.org\/\" target=\"_blank\" rel=\"noopener noreferrer\">NUMPY\u21d7<\/a><\/li>\n<li>The Python package\u00a0<a href=\"https:\/\/matplotlib.org\/\" target=\"_blank\" rel=\"noopener noreferrer\">MATPLOTLIB\u21d7<\/a><\/li>\n<li>Python 3\u00a0and\/or Anaconda<\/li>\n<li>The <a title=\"http:\/\/www.gnuplot.info\/\" href=\"http:\/\/www.gnuplot.info\/\" target=\"_blank\" rel=\"noopener noreferrer\">GNUPLOT\u21d7<\/a>\u00a0plotting software<\/li>\n<li>A program for molecular visualization (e.g.,\u00a0<a title=\"http:\/\/www.cmbi.ru.nl\/molden\/molden.html\" href=\"http:\/\/www.cmbi.ru.nl\/molden\/molden.html\" target=\"_blank\" rel=\"noopener noreferrer\">MOLDEN\u21d7<\/a>, <a title=\"http:\/\/gabedit.sourceforge.net\/\" href=\"http:\/\/gabedit.sourceforge.net\/\" target=\"_blank\" rel=\"noopener noreferrer\">GABEDIT\u21d7<\/a>, <a title=\"http:\/\/molekel.cscs.ch\/wiki\/pmwiki.php\" href=\"http:\/\/molekel.cscs.ch\/wiki\/pmwiki.php\" target=\"_blank\" rel=\"noopener noreferrer\">MOLEKEL\u21d7<\/a> or <a title=\"http:\/\/www.ks.uiuc.edu\/Research\/vmd\/\" href=\"http:\/\/www.ks.uiuc.edu\/Research\/vmd\/\" target=\"_blank\" rel=\"noopener noreferrer\">VMD\u21d7<\/a>)<\/li>\n<li>The wave function analysis package\u00a0<a href=\"http:\/\/theodore-qc.sourceforge.net\/\" target=\"_blank\" rel=\"noopener noreferrer\">THEODORE\u21d7<\/a><\/li>\n<li>The quantum chemistry program\u00a0<a href=\"https:\/\/orcaforum.cec.mpg.de\/\" target=\"_blank\" rel=\"noopener noreferrer\">ORCA\u21d7<\/a><\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>If you want to download SHARC, please note that SHARC is only compatible with Linux systems. Windows and OS X are currently not supported. You will need to have a Fortran 90 compiler, the libraries BLAS, LAPACK and FFTW3 and Python 3 installed on your system. Quantum Chemistry Programs The SHARC suite comes with an [&hellip;]<\/p>\n","protected":false},"author":3,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-99","page","type-page","status-publish","hentry","wpautop"],"_links":{"self":[{"href":"https:\/\/sharc-md.org\/index.php?rest_route=\/wp\/v2\/pages\/99","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/sharc-md.org\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/sharc-md.org\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/sharc-md.org\/index.php?rest_route=\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/sharc-md.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=99"}],"version-history":[{"count":14,"href":"https:\/\/sharc-md.org\/index.php?rest_route=\/wp\/v2\/pages\/99\/revisions"}],"predecessor-version":[{"id":1147,"href":"https:\/\/sharc-md.org\/index.php?rest_route=\/wp\/v2\/pages\/99\/revisions\/1147"}],"wp:attachment":[{"href":"https:\/\/sharc-md.org\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=99"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}