The DIRAC code for relativistic molecular calculations
Abstract
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, coupled cluster and electron propagator 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 the inclusion of environmental effects through three different classes of increasingly sophisticated embedding approaches: the implicit solvation polarizable continuum model, the explicit polarizable embedding, and frozen density embedding models. DIRAC was one of the earliest codes for relativistic molecular calculations and remains a reference in its field.
Cite
@article{arxiv.2002.06121,
title = {The DIRAC code for relativistic molecular calculations},
author = {Trond Saue and Radovan Bast and Andre Severo Pereira Gomes and Hans Jørgen Aagaard Jensen and Lucas Visscher and Ignacio Agustın Aucar and Roberto Di Remigio and Kenneth G. Dyall and Ephraim Eliav and Elke Faßhauer and Timo Fleig and Loıc Halbert and Erik Donovan Hedegård and Benjamin Helmich-Paris and Miroslav Iliaš and Christoph R. Jacob and Stefan Knecht and Jon K Laerdahl and Marta L. Vidal and Malaya K Nayak and Małgorzata Olejniczak and Jógvan Magnus Haugaard Olsen and Markus Pernpointner and Bruno Senjean and Avijit Shee and Ayaki Sunaga and Joost N. P. van Stralen},
journal= {arXiv preprint arXiv:2002.06121},
year = {2021}
}
Comments
The following article has been submitted to The Journal of Chemical Physics. After it is published, it will be found at https://aip.scitation.org/toc/jcp/current