Title :

The DIRAC code for relativistic molecular calculations

Author(s) :

Saue, Trond [Auteur]
Groupe Méthodes et outils de la chimie quantique (LCPQ) [GMO]
Bast, Radovan [Auteur]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Jensen, Hans Jørgen Aagaard [Auteur]
Visscher, Lucas [Auteur]
Aucar, Ignacio Agustin [Auteur]
Di Remigio, Roberto [Auteur]
Dyall, Kenneth G. [Auteur]
Eliav, Ephraim [Auteur]
Fasshauer, Elke [Auteur]
Fleig, Timo [Auteur]
Groupe Méthodes et outils de la chimie quantique (LCPQ) [GMO]
Halbert, Loic [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Hedegård, Erik Donovan [Auteur]
Helmich-Paris, Benjamin [Auteur]
Max-Planck-Institut für Kohlenforschung (Coal Research)
Iliaš, Miroslav [Auteur]
Jacob, Christoph R. [Auteur]
Knecht, Stefan [Auteur]
Laboratorium für Physikalische Chemie [ETH-LPC]
Laerdahl, Jon K [Auteur]
Vidal, Marta L. [Auteur]
Centre for Catalysis and Sustainable Chemistry, Department of Chemistry, Technical University of Denmark
Nayak, Malaya K [Auteur]
Olejniczak, Małgorzata [Auteur]
Olsen, Jógvan Magnus Haugaard [Auteur]
Pernpointner, Markus [Auteur]
Senjean, Bruno [Auteur]
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM]
Shee, Avijit [Auteur]
Department of Chemistry [Michigan]
Sunaga, Ayaki [Auteur]
van Stralen, Joost N. P. [Auteur]

Journal title :

Journal of Chemical Physics

Pages :

204104

Publisher :

American Institute of Physics

Publication date :

2020-05-26

ISSN :

0021-9606

HAL domain(s) :

Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

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 ...
Show more >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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

ANR Project :

ULNE
Physiques et Chimie de l'Environnement Atmosphérique

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL