The DIRAC code for relativistic molecular calculations

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, electr...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	The Journal of chemical physics 2020-05, Vol.152 (20), p.204104-204104
Hauptverfasser:	Saue, Trond, Bast, Radovan, Gomes, André Severo Pereira, Jensen, Hans Jørgen Aa, Visscher, Lucas, Aucar, Ignacio Agustín, Di Remigio, Roberto, Dyall, Kenneth G., Eliav, Ephraim, Fasshauer, Elke, Fleig, Timo, Halbert, Loïc, Hedegård, Erik Donovan, Helmich-Paris, Benjamin, Iliaš, Miroslav, Jacob, Christoph R., Knecht, Stefan, Laerdahl, Jon K., Vidal, Marta L., Nayak, Malaya K., Olejniczak, Małgorzata, Olsen, Jógvan Magnus Haugaard, Pernpointner, Markus, Senjean, Bruno, Shee, Avijit, Sunaga, Ayaki, van Stralen, Joost N. P.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Physics Chemical Sciences Chemistry Chemistry, Physical Computational chemistry Configuration interaction Continuum modeling Embedding Environmental effects Kemi Modules Natural Sciences Naturvetenskap or physical chemistry Physical Sciences Physics Physics, Atomic, Molecular & Chemical Quaternions Relativistic effects Science & Technology Solvation Teoretisk kemi Theoretical and Theoretical Chemistry
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Schreiben Sie den ersten Kommentar!