Blar i forfatter "Senjean, Bruno"

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    • The DIRAC code for relativistic molecular calculations 

      Saue, Trond; Bast, Radovan; Gomes, Andre Severo Pereira; Jensen, Hans-Jørgen Aa.; Visscher, Luuk; Aucar, Ignacio Agustín; Di Remigio, Roberto; Dyall, Kenneth G.; Eliav, Ephraim; Fasshauer, Elke; Fleig, Timo; Halbert, Loïc; Hedegård, Erik Donovan; Helmich-Paris, Benjamin; Ilias, Miroslav; Jacob, Christoph R.; Knecht, Stefan; Lærdahl, Jon Kristen; 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. (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-05-26)
      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 ...

    • Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors 

      Senjean, Bruno; Sen, Souloke; Repisky, Michal; Knizia, Gerald; Visscher, Lucas (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-02-08)
      Localization of molecular orbitals finds its importance in the representation of chemical bonding (and antibonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic and bonding orbitals [G. Knizia, J. Chem. Theory Comput. 2013, 9, 11, 4834–4843] to relativistic applications using complex and quaternion spinors, as well as to ...