366 citations · 826 across the 17 of their papers we have counts for
3 papers · 1 filter
Multiconfigurational Short-Range Density-Functional Theory for Open-Shell Systems
Erik Donovan Hedegård, Julien Toulouse, Hans Jørgen Aagaard Jensen
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties requ…
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
Geng Dong, Ulf Ryde, Hans Jørgen Aa. Jensen +1
The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfigur…
Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution
Jógvan Magnus Haugaard Olsen, Erik Donovan Hedegård
The absorption spectrum of the MnO ion has been a test-bed for quantum-chemical methods over the last decades. Its correct description requires highly-correlated multic…