The DIRAC code for relativistic molecular calculations
AuthorSaue, Trond; Bast, Radovan; Gomes, Andre Severo Pereira; Jensen, Hans-Jørgen Aa.; Visscher, Luuk; 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; Lærdahl, Jon Kristen; Vidal, Marta L; Nayak, Malaya K.; Olejniczak, Małgorzata; Olsen, Jógvan Magnus Haugaard; Pernpointner, Markus; Senjean, Bruno; Shee, Avijit; Sunaga, Ayaki; van Stralen, Joost N. P.
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.
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Journal of Chemical Physics and may be found at https://doi.org/10.1063/5.0004844.