366 citations · 401 across the 4 of their papers we have counts for
4 papers
Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
Till Kirsch, Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh +5
We present an interface of the wavefunction-based quantum-chemical software CFOUR to the multiscale modeling framework MiMiC. Electrostatic embedding of the quantummechanical (QM)…
A Multi-Center Quadrature Scheme for the Molecular Continuum
Heman Gharibnejad, Nicolas Douguet, Jeppe Olsen +2
A common way to evaluate electronic integrals for polyatomic molecules is to use Becke's partitioning scheme [J. Chem. Phys.88, 2547 (1988)] in conjunction with overlapping grids c…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…
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…