The DIRAC code for relativistic molecular calculations

Summary, in English

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.

• Author: Trond Saue; Radovan Bast; André Severo Pereira Gomes; Hans Jørgen Aa Jensen; Lucas Visscher; Ignacio Agustín Aucar; Roberto Di Remigio; Kenneth G. Dyall; Ephraim Eliav; Elke Fasshauer; Timo Fleig; Loïc Halbert; Erik Donovan Hedegård; Benjamin Helmich-Paris; Miroslav Iliaš; Christoph R. Jacob; Stefan Knecht; Jon K. Laerdahl; Marta L. Vidal; Malaya K. Nayak; Małgorzata Olejniczak; Jógvan Magnus Haugaard Olsen; Markus Pernpointner; Bruno Senjean; Avijit Shee; Ayaki Sunaga; Joost N.P. van Stralen
• Department/s: Computational Chemistry
• Publishing year: 2020-05-29
• Language: English
• Pages: 204104-204104
• Publication/Series: The Journal of chemical physics
• Volume: 152
• Issue: 20
• Links: http://dx.doi.org/10.1063/5.0004844
• Document type: Journal article
• Publisher: American Institute of Physics (AIP)
• Topic: Theoretical Chemistry (including Computational Chemistry)
• Status: Published
• ISBN/ISSN/Other: ISSN: 0021-9606