{"paper":{"title":"The DIRAC code for relativistic molecular calculations","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Andre Severo Pereira Gomes, Avijit Shee, Ayaki Sunaga, Benjamin Helmich-Paris, Bruno Senjean, Christoph R. Jacob, Elke Fa{\\ss}hauer, Ephraim Eliav, Erik Donovan Hedeg{\\aa}rd, Hans J{\\o}rgen Aagaard Jensen, Ignacio Agust{\\i}n Aucar, J\\'ogvan Magnus Haugaard Olsen, Jon K Laerdahl, Joost N. P. van Stralen, Kenneth G. Dyall, Lo{\\i}c Halbert, Lucas Visscher, Malaya K Nayak, Ma{\\l}gorzata Olejniczak, Markus Pernpointner, Marta L. Vidal, Miroslav Ilia\\v{s}, Radovan Bast, Roberto Di Remigio, Stefan Knecht, Timo Fleig, Trond Saue","submitted_at":"2020-02-14T16:47:01Z","abstract_excerpt":"DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, coupled cluster and electron propagator theory. At the self-consistent-field level a highly original scheme, based on quaternion algebra, is implemented for the treatment of both spatial and time reversal symmetry. DIRAC features a very general module for the calculation of molecular properties that to a large "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2002.06121","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2002.06121/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}