Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 152, Issue 20, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0004844
Keywords
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Funding
- Dutch Research Council (NWO)
- CNRS Institute of Physics (INP)
- PIA ANR Project [CaPPA (ANR-11-LABX-000501)]
- I-SITE ULNE Project [OVERSEE (ANR-16-IDEX-0004)]
- French Ministry of Higher Education and Research
- region Hauts de France council
- European Regional Development Fund (ERDF) project CPER CLIMIBIO
- Slovak Research and Development Agency [APVV19-0164]
- Scientific Grant Agency [VEGA 1/0562/20]
- Research and Development Operational Programme - ERDF [ITMS 26230120002, 26210120002]
- Research Council of Norway through its Centres of Excellence scheme [262695]
- Research Council of Norway [261873]
- Polish National Science Centre [2016/23/D/ST4/03217]
- CONICET [PIP 112-20130100361]
- FONCYT [PICT 2016-2936]
- European Commission (MetEmbed) [745967]
- Villum Foundation (Young Investigator Program) [29412]
- Japan Society for the Promotion of Science (JSPS) KAKENHI Grant [17J02767]
- JSPS Overseas Challenge Program for Young Researchers [201880193]
- Deutsche Forschungsgemeinschaft (DFG)
- Agence Nationale de la Recherche (ANR)
- Marie Curie Actions (MSCA) [745967] Funding Source: Marie Curie Actions (MSCA)
- Grants-in-Aid for Scientific Research [17J02767] Funding Source: KAKEN
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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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