The DIRAC code for relativistic molecular calculations

SAUE, TROND; BAST, RADOVAN; GOMES, ANDRÉ SEVERO PEREIRA; JENSEN, HANS JØRGEN 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.

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Lugar: New York; Año: 2020 vol. 152 p. 204104 - 204104

0021-9606

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.