The DIRAC code for relativistic molecular calculations

• Published in: The Journal of Chemical Physics
• Main Authors: Saue, Trond, Bast, Radovan, Gomes, André Severo Pereira, Jensen, Hans Jorgen Aa., Visscher, Lucas, Aucar, Ignacio Agustín, Di Remigio, Roberto, Dyall, Kenneth G., Eliav, Ephraim, Fasshauer, Elke, Fleig, Timo, Halbert, Loïc, Hedegård, Erik Donovan, Helmich-Paris, Benjamin, Ilias, Miroslav, Jacob, Christoph R., Knecht, Stefan, Laerdahl, Jon K., Vidal, Marta L., Nayak, Malaya K., Olejniczak, Malgorzata, Olsen, Jógvan Magnus Haugaard, Pernpointner, Markus, Senjean, Bruno, Shee, Avijit, Sunaga, Ayaki, van Stralen, Joost N. P.
• Format: Article in Journal/Newspaper
• Language: English
• Published: American Institute of Physics
• Subjects: QUANTUM CHEMISTRY SOFTWARE; ELECTRONIC STRUCTURE; RELATIVISTIC MOLECULAR CALCULATIONS; MOLECULAR PROPERTIES; ENVIRONMENTAL EFFECTS; https://purl.org/becyt/ford/1.3; https://purl.org/becyt/ford/1; Arctic; Norway; Argentina; Nordeste; Noruega; Bajos; Ephraim; Hartree; Arctic University of Norway; UiT The Arctic University of Norway
• Online Access: http://hdl.handle.net/11336/109568

DIRAC is a freely distributed general-purpose program system for one-, two-, and four-component relativistic molecular calculations at the level of Hartree?Fock, Kohn?Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, electron propagator, and various flavors of coupled cluster 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 extent may be defined by the user and further analyzed through a powerful visualization module. It allows for the inclusion of environmental effects through three different classes of increasingly sophisticated embedding approaches: the implicit solvation polarizable continuum model, the explicit polarizable embedding model, and the frozen density embedding model. Fil: Saue, Trond. Université Paul Sabatier; Francia. Centre National de la Recherche Scientifique; Francia Fil: Bast, Radovan. Uit The Arctic University Of Norway; Noruega Fil: Gomes, André Severo Pereira. University Of Lille.; Francia. Centre National de la Recherche Scientifique; Francia Fil: Jensen, Hans Jorgen Aa. University of Southern Denmark; Dinamarca Fil: Visscher, Lucas. Vrije Universiteit Amsterdam; Países Bajos Fil: Aucar, Ignacio Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina Fil: Di Remigio, Roberto. Uit The Arctic University of Norway; Noruega Fil: Dyall, Kenneth G. Dirac Solutions; Estados Unidos Fil: Eliav, Ephraim. ...