{"id":510,"date":"2023-06-17T12:00:00","date_gmt":"2023-06-17T12:00:00","guid":{"rendered":"https:\/\/www.istomps.org\/?p=510"},"modified":"2024-03-11T10:20:08","modified_gmt":"2024-03-11T10:20:08","slug":"openmolcas-workshop-2023","status":"publish","type":"post","link":"https:\/\/www.istomps.org\/?p=510","title":{"rendered":"OpenMolcas Workshop 2023"},"content":{"rendered":"\n<p>From 14 &#8211; 16 June 2023, Rahul visited the &#8220;<a href=\"https:\/\/eventi.unibo.it\/openmolcas-workshop-2023\">11th edition of the OpenMolcas developers&#8217; workshop<\/a>&#8221; which took place in Bologna, Italy. In the workshop, he presented a poster, &#8220;Low budget, high accuracy computation of energy levels for Eu<sup>3+<\/sup> ion&#8221;. In the poster, he presented a methodology to obtain cheap and accurate energies of a Europium(III) ion. The new methodology is based on first performing a cheap CASSCF calculation to obtain a spin-orbit Hamiltonian of a large number of spin-free states. This is used to select those spin-free states that couple with the states of interest based on their coupling strengths. In a second step, the more expensive CASPT2 treatment is only applied to the selected states. <\/p>\n\n\n\n<p>Along with the diverse scientific program, the interesting talks and the beautiful city of Bologna, he enjoyed the workshop a lot.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>From 14 &#8211; 16 June 2023, Rahul visited the &#8220;11th edition of the OpenMolcas developers&#8217; workshop&#8221; which took place in Bologna, Italy. In the workshop, he presented a poster, &#8220;Low budget, high accuracy computation of energy levels for Eu3+ ion&#8221;. In the poster, he presented a methodology to obtain cheap and accurate energies of a [&hellip;]<\/p>\n","protected":false},"author":8,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[10],"tags":[],"class_list":["post-510","post","type-post","status-publish","format-standard","hentry","category-istomps-at-conferences"],"_links":{"self":[{"href":"https:\/\/www.istomps.org\/index.php?rest_route=\/wp\/v2\/posts\/510","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.istomps.org\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.istomps.org\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.istomps.org\/index.php?rest_route=\/wp\/v2\/users\/8"}],"replies":[{"embeddable":true,"href":"https:\/\/www.istomps.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=510"}],"version-history":[{"count":7,"href":"https:\/\/www.istomps.org\/index.php?rest_route=\/wp\/v2\/posts\/510\/revisions"}],"predecessor-version":[{"id":537,"href":"https:\/\/www.istomps.org\/index.php?rest_route=\/wp\/v2\/posts\/510\/revisions\/537"}],"wp:attachment":[{"href":"https:\/\/www.istomps.org\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=510"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.istomps.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=510"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.istomps.org\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=510"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}