Jógvan Magnus Haugaard Olsen

TL;DR: Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self‐consistent‐field, Møller–Plesset, configuration‐interaction, and coupled‐cluster levels of theory.

TL;DR: In this paper, a polarizable embedding scheme for Kohn−Sham density functional theory has been proposed, which is called PE-DFT (Polarizable Embedding DFT).

TL;DR: DIRAC 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 models.

TL;DR: In this paper, the authors review the theory related to the calculation of electric and magnetic molecular properties through polarizable embedding and derive the expressions for the response functions up to the level of cubic response within the density functional theory-based polarisable embedding formalism.

TL;DR: DIRAC as discussed by the authors 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.