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Journal Article

The DIRAC code for relativistic molecular calculations


Helmich-Paris,  Benjamin
Research Group Helmich-Paris, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Saue, T., Bast, R., Pereira Gomes, A. S., Jensen, H. J. A., Visscher, L., Aucar, I. A., et al. (2020). The DIRAC code for relativistic molecular calculations. The Journal of Chemical Physics, 152(20): 204104. doi:10.1063/5.0004844.

Cite as: https://hdl.handle.net/21.11116/0000-0006-ABFF-B
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.