The DIRAC code for relativistic molecular calculations

Saue, Trond; Bast, Radovan; Severo Pereira Gomes, André; Jørgen Aa. Jensen, Hans; Visscher, Lucas; Agustín Aucar, Ignacio; Di Remigio, Roberto; G. Dyall, Kenneth; Eliav, Ephraim; Fasshauer, Elke; Fleig, Timo; Halbert, Loïc; Donovan Hedegård, Erik; Helmich-Paris, Benjamin; Iliaš, Miroslav; R. Jacob, Christoph; Knecht, Stefan; K. Laerdahl, Jon; L. Vidal, Marta; K. Nayak, Malaya; Olejniczak, Małgorzata; Magnus Haugaard Olsen, Jógvan; Pernpointner, Markus; Senjean, Bruno; Shee, Avijit; Sunaga, Ayaki; N. P. van Stralen, Joost

doi:10.1063/5.0004844

Public

The DIRAC code for relativistic molecular calculations

Published in The Journal of Chemical Physics • May 26, 2020

Authors:

Trond Saue

Radovan Bast

André Severo Pereira Gomes

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, electr...

Subject

Embedding

Polarizability

Coupled cluster

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