Benjamin Helmich-Paris

TL;DR: This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green's function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems.

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: 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.

TL;DR: In this article, the authors describe a more accurate and efficient variant of the chain-of-spheres algorithm (COSX) for exchange matrix computations, which is obtained with new grids that were developed using global optimization techniques.

TL;DR: A robust and non-heuristic algorithm that finds all extremum points of the error distribution function of numerically Laplace-transformed orbital energy denominators and demonstrates that 3 times less function evaluations are required altogether when applying it to typical non-relativistic and relativistic quantum chemical systems.