Patrick Ettenhuber

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: A central light atom in a cofactor at the nitrogenase active site is identified as a carbon, indicating that among the candidate atoms oxygen, nitrogen, and carbon, it is carbon that best fits the XES data.

TL;DR: A reformulation of the traditional (T) triples correction to the coupled cluster singles and doubles (CCSD) energy in terms of local Hartree-Fock (HF) orbitals such that its structural form aligns with the recently developed linear-scaling divide-expand-consolidate (DEC) coupled cluster family of local correlation methods.

TL;DR: The errors associated with the RI and DEC approximations are compared, and it is shown that the DEC-RI-MP2 method can be applied to systems far beyond the ones that can be treated with a conventional RI- MP2 implementation.

TL;DR: A massively parallel algorithm for calculating MP2 energies and densities using the divide–expand–consolidate scheme where a calculation on a large system is divided into many small fragment calculations employing local orbital spaces, which is highly suited for large super computer architectures.