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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, Iliaš, Miroslav, Jacob, Christoph R., Knecht, Stefan, Laerdahl, Jon K., Vidal, Marta L., Nayak, Malaya K., Olejniczak, Małgorzata, Olsen, Jógvan Magnus Haugaard, Pernpointner, Markus, Senjean, Bruno, Shee, Avijit, Sunaga, Ayaki and van Stralen, Joost N. P. 2020. The DIRAC code for relativistic molecular calculations. The Journal of Chemical Physics 152 (20) , 204104. 10.1063/5.0004844

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Abstract

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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: American Institute of Physics
ISSN: 0021-9606
Date of First Compliant Deposit: 20 May 2021
Date of Acceptance: 1 April 2020
Last Modified: 20 May 2021 15:30
URI: http://orca.cardiff.ac.uk/id/eprint/141360

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