{"id":560,"date":"2021-03-22T16:29:27","date_gmt":"2021-03-22T15:29:27","guid":{"rendered":"https:\/\/orientamento.dbcf.unisi.it\/?p=560"},"modified":"2021-03-22T16:29:31","modified_gmt":"2021-03-22T15:29:31","slug":"modern-quantum-chemistry-with-openmolcas","status":"publish","type":"post","link":"https:\/\/orientamento.dbcf.unisi.it\/index.php\/2021\/03\/22\/modern-quantum-chemistry-with-openmolcas\/","title":{"rendered":"Modern quantum chemistry with [Open]Molcas"},"content":{"rendered":"\n

Francesco Aquilante,\u00a0<\/em>\u00a0Jochen Autschbach,\u00a0<\/em>\u00a0Alberto Baiardi,\u00a0<\/em>\u00a0Stefano Battaglia,\u00a0<\/em>\u00a0Veniamin A. Borin,\u00a0<\/em>\u00a0Liviu F. Chibotaru,\u00a0<\/em>\u00a0Irene Conti,\u00a0<\/em>\u00a0Luca De Vico,\u00a0<\/em>\u00a0Micka\u00ebl Delcey,\u00a0<\/em>\u00a0Ignacio Fdez. Galv\u00e1n,\u00a0<\/em>\u00a0Nicolas Ferr\u00e9,\u00a0<\/em>\u00a0Leon Freitag,\u00a0<\/em>\u00a0Marco Garavelli,\u00a0<\/em>\u00a0Xuejun Gong,\u00a0<\/em>\u00a0Stefan Knecht,\u00a0<\/em>\u00a0Ernst D. Larsson,\u00a0<\/em>\u00a0Roland Lindh,\u00a0<\/em>\u00a0Marcus Lundberg,\u00a0<\/em>\u00a0Per \u00c5ke Malmqvist,\u00a0<\/em>\u00a0Artur Nenov,\u00a0<\/em>\u00a0Jesper Norell,\u00a0<\/em>\u00a0Michael Odelius,\u00a0<\/em>\u00a0Massimo Olivucci,\u00a0<\/em>\u00a0Thomas B. Pedersen,\u00a0<\/em>\u00a0Laura Pedraza-Gonz\u00e1lez,\u00a0<\/em>\u00a0Quan M. Phung,\u00a0<\/em>\u00a0Kristine Pierloot,\u00a0<\/em>\u00a0Markus Reiher,\u00a0<\/em>\u00a0Igor Schapiro,\u00a0<\/em>\u00a0Javier Segarra-Mart\u00ed,\u00a0<\/em>\u00a0Francesco Segatta,\u00a0<\/em>\u00a0Luis Seijo,\u00a0<\/em>\u00a0Saumik Sen,\u00a0<\/em>\u00a0Dumitru-Claudiu Sergentu,\u00a0<\/em>\u00a0Christopher J. Stein,\u00a0<\/em>\u00a0Liviu Ungur,\u00a0<\/em>\u00a0Morgane Vacher,\u00a0<\/em>\u00a0Alessio Valentini, and\u00a0<\/em>\u00a0Valera Veryazov<\/a><\/p>\n\n\n\n

J. Chem. Phys.\u00a0152<\/strong>, 214117 (2020)<\/a><\/p>\n\n\n\n

MOLCAS\/OpenMolcas is an\u00a0ab initio<\/em>\u00a0electronic structure program providing a large set of computational methods from Hartree\u2013Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

Francesco Aquilante,\u00a0\u00a0Jochen Autschbach,\u00a0\u00a0Alberto Baiardi,\u00a0\u00a0Stefano Battaglia,\u00a0\u00a0Veniamin A. Borin,\u00a0\u00a0Liviu F. Chibotaru,\u00a0\u00a0Irene Conti,\u00a0\u00a0Luca De Vico,\u00a0\u00a0Micka\u00ebl Delcey,\u00a0\u00a0Ignacio Fdez. Galv\u00e1n,\u00a0\u00a0Nicolas Ferr\u00e9,\u00a0\u00a0Leon Freitag,\u00a0\u00a0Marco Garavelli,\u00a0\u00a0Xuejun Gong,\u00a0\u00a0Stefan Knecht,\u00a0\u00a0Ernst D. Larsson,\u00a0\u00a0Roland Lindh,\u00a0\u00a0Marcus Lundberg,\u00a0\u00a0Per \u00c5ke Malmqvist,\u00a0\u00a0Artur Nenov,\u00a0\u00a0Jesper Norell,\u00a0\u00a0Michael Odelius,\u00a0\u00a0Massimo Olivucci,\u00a0\u00a0Thomas B. Pedersen,\u00a0\u00a0Laura Pedraza-Gonz\u00e1lez,\u00a0\u00a0Quan M. Phung,\u00a0\u00a0Kristine Pierloot,\u00a0\u00a0Markus Reiher,\u00a0\u00a0Igor Schapiro,\u00a0\u00a0Javier Segarra-Mart\u00ed,\u00a0\u00a0Francesco Segatta,\u00a0\u00a0Luis Seijo,\u00a0\u00a0Saumik Sen,\u00a0\u00a0Dumitru-Claudiu Sergentu,\u00a0\u00a0Christopher J. Stein,\u00a0\u00a0Liviu Ungur,\u00a0\u00a0Morgane Vacher,\u00a0\u00a0Alessio Valentini, and\u00a0\u00a0Valera Veryazov J. Chem. Phys.\u00a0152, 214117 (2020)… Continua a leggere Modern quantum chemistry with [Open]Molcas<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_jetpack_memberships_contains_paid_content":false,"footnotes":""},"categories":[17],"tags":[],"class_list":["post-560","post","type-post","status-publish","format-standard","hentry","category-pubblicazioni","entry"],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/orientamento.dbcf.unisi.it\/index.php\/wp-json\/wp\/v2\/posts\/560","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/orientamento.dbcf.unisi.it\/index.php\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/orientamento.dbcf.unisi.it\/index.php\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/orientamento.dbcf.unisi.it\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/orientamento.dbcf.unisi.it\/index.php\/wp-json\/wp\/v2\/comments?post=560"}],"version-history":[{"count":1,"href":"https:\/\/orientamento.dbcf.unisi.it\/index.php\/wp-json\/wp\/v2\/posts\/560\/revisions"}],"predecessor-version":[{"id":561,"href":"https:\/\/orientamento.dbcf.unisi.it\/index.php\/wp-json\/wp\/v2\/posts\/560\/revisions\/561"}],"wp:attachment":[{"href":"https:\/\/orientamento.dbcf.unisi.it\/index.php\/wp-json\/wp\/v2\/media?parent=560"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/orientamento.dbcf.unisi.it\/index.php\/wp-json\/wp\/v2\/categories?post=560"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/orientamento.dbcf.unisi.it\/index.php\/wp-json\/wp\/v2\/tags?post=560"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}