The DIRAC code for relativistic molecular calculations
(2020) In The Journal of chemical physics 152(20). p.204104-204104- 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, 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... (More)
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.
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- author
- organization
- publishing date
- 2020-05-29
- type
- Contribution to journal
- publication status
- published
- subject
- in
- The Journal of chemical physics
- volume
- 152
- issue
- 20
- pages
- 1 pages
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- scopus:85085909114
- pmid:32486677
- ISSN
- 0021-9606
- DOI
- 10.1063/5.0004844
- language
- English
- LU publication?
- yes
- id
- 1dd042c9-1888-4905-a998-2c9879c5e08c
- date added to LUP
- 2022-03-30 16:53:54
- date last changed
- 2024-06-22 12:56:33
@article{1dd042c9-1888-4905-a998-2c9879c5e08c,
abstract = {{<p>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.</p>}},
author = {{Saue, Trond and Bast, Radovan and Gomes, André Severo Pereira and Jensen, Hans Jørgen Aa and Visscher, Lucas and Aucar, Ignacio Agustín and Di Remigio, Roberto and Dyall, Kenneth G. and Eliav, Ephraim and Fasshauer, Elke and Fleig, Timo and Halbert, Loïc and Hedegård, Erik Donovan and Helmich-Paris, Benjamin and Iliaš, Miroslav and Jacob, Christoph R. and Knecht, Stefan and Laerdahl, Jon K. and Vidal, Marta L. and Nayak, Malaya K. and Olejniczak, Małgorzata and Olsen, Jógvan Magnus Haugaard and Pernpointner, Markus and Senjean, Bruno and Shee, Avijit and Sunaga, Ayaki and van Stralen, Joost N.P.}},
issn = {{0021-9606}},
language = {{eng}},
month = {{05}},
number = {{20}},
pages = {{204104--204104}},
publisher = {{American Institute of Physics (AIP)}},
series = {{The Journal of chemical physics}},
title = {{The DIRAC code for relativistic molecular calculations}},
url = {{http://dx.doi.org/10.1063/5.0004844}},
doi = {{10.1063/5.0004844}},
volume = {{152}},
year = {{2020}},
}