| Summary: | 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. Fil: Saue, Trond. Université Paul Sabatier; Francia. Centre National de la Recherche Scientifique; Francia Fil: Bast, Radovan. Uit The Arctic University Of Norway; Noruega Fil: Gomes, André Severo Pereira. University Of Lille.; Francia. Centre National de la Recherche Scientifique; Francia Fil: Jensen, Hans Jorgen Aa. University of Southern Denmark; Dinamarca Fil: Visscher, Lucas. Vrije Universiteit Amsterdam; Países Bajos Fil: Aucar, Ignacio Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina Fil: Di Remigio, Roberto. Uit The Arctic University of Norway; Noruega Fil: Dyall, Kenneth G. Dirac Solutions; Estados Unidos Fil: Eliav, Ephraim. ...
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