{"id":455,"date":"2026-04-06T09:35:40","date_gmt":"2026-04-06T12:35:40","guid":{"rendered":"https:\/\/www.ufrgs.br\/lvpp\/?p=455"},"modified":"2026-04-06T09:35:41","modified_gmt":"2026-04-06T12:35:41","slug":"new-lvpp-sigma-profile-database-with-nwchem-at-the-dft-b3lyp-def2-svpd-level-of-theory","status":"publish","type":"post","link":"https:\/\/www.ufrgs.br\/lvpp\/new-lvpp-sigma-profile-database-with-nwchem-at-the-dft-b3lyp-def2-svpd-level-of-theory\/","title":{"rendered":"New LVPP sigma-profile database with NWChem at the DFT\/B3LYP\/def2-SVPD level of theory"},"content":{"rendered":"\n<p>We are pleased to announce the release of the new LVPP sigma-profile database. The database has been fully updated using a recently published workflow (<a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.5c01368\">available here<\/a>) utilizing <strong>NWChem<\/strong>.<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">Key highlights of v25<\/h3>\n\n\n\n<ul>\n<li>Over <strong>2,500 molecules<\/strong> included in the database<\/li>\n\n\n\n<li>Pre-optimized molecular structures available as <code>.mol<\/code> files<\/li>\n\n\n\n<li>Gas-phase geometries optimized at the <strong>DFT\/B3LYP<\/strong> level<\/li>\n\n\n\n<li>COSMO calculations performed with <strong>DFT\/B3LYP\/def2-SVPD<\/strong> using NWChem<\/li>\n\n\n\n<li>Availability of <code>.xyz<\/code> and <code>.cosmo<\/code> files for all compounds<\/li>\n<\/ul>\n\n\n\n<p><\/p>\n\n\n\n<h3 class=\"wp-block-heading\">Transition to NWChem<\/h3>\n\n\n\n<p>A major change in v25 is the full transition to <strong>NWChem<\/strong> for COSMO calculations. Previous workflows based on GAMESS and MOPAC have been discontinued, resulting in a cleaner, more standardized, and fully open-source pipeline.<\/p>\n\n\n\n<p>The use of the <strong>B3LYP functional combined with the def2-SVPD basis set<\/strong> ensures a balanced description of molecular electronic structure while maintaining computational efficiency for large-scale database generation.<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">Open and extensible<\/h3>\n\n\n\n<p>The LVPP sigma-profile database remains fully open-source and extensible. Users are encouraged to:<\/p>\n\n\n\n<ul>\n<li>Download and use the database for thermodynamic modeling<\/li>\n\n\n\n<li>Contribute new molecules<\/li>\n\n\n\n<li>Extend the workflow for specialized applications<\/li>\n<\/ul>\n\n\n\n<p><a href=\"https:\/\/zenodo.org\/records\/19355879\">Access the release on this link.<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>We are pleased to announce the release of the new LVPP sigma-profile database. The database has been fully updated using a recently published workflow (available here) utilizing NWChem. Key highlights of v25 Transition to NWChem A major change in v25&#8230;<br \/><a class=\"read-more-button\" href=\"https:\/\/www.ufrgs.br\/lvpp\/new-lvpp-sigma-profile-database-with-nwchem-at-the-dft-b3lyp-def2-svpd-level-of-theory\/\">Read more<\/a><\/p>\n","protected":false},"author":9,"featured_media":459,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[2],"tags":[],"_links":{"self":[{"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/posts\/455"}],"collection":[{"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/users\/9"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/comments?post=455"}],"version-history":[{"count":2,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/posts\/455\/revisions"}],"predecessor-version":[{"id":461,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/posts\/455\/revisions\/461"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/media\/459"}],"wp:attachment":[{"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/media?parent=455"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/categories?post=455"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ufrgs.br\/lvpp\/wp-json\/wp\/v2\/tags?post=455"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}