In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …

Relativistic multireference ab initio wave function calculations within the restricted active
space (RAS) framework were performed to calculate metal and ligand X-ray absorption …

Using a recently proposed equation for NMR nuclear magnetic shielding for molecules with
unpaired electrons [A. Soncini and W. Van den Heuvel, J. Chem. Phys. 138, 021103 (2013)] …

Paramagnetic effects on NMR shifts (pNMR) for paramagnetic metal complexes are
calculated from first-principles, without recourse to spin Hamiltonian parameters. A newly …

Restricted active space simulations are shown to accurately reproduce and characterise
both O K-edge and U M4, 5-edge spectra of uranyl in excellent agreement with experimental …

The four-component matrix Dirac–Kohn–Sham (mDKS) implementation of EPR g-and
hyperfine A-tensor calculations within a restricted kinetic balance framework in the ReSpect …

A comprehensive ab initio study of periodic actinide–ligand bonding trends for trivalent
actinides is performed. Relativistic density functional theory (DFT) and complete active …

In this work we present the extension of semistochastic heat-bath configuration interaction
(SHCI) to work with any two-component and four-component Hamiltonian. The vertical …

In this work we demonstrate that the heat bath configuration interaction (HCI) and its
semistochastic extension can be used to treat relativistic effects and electron correlation on …