The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

This article outlines some basic concepts of relativistic quantum chemistry and recent
developments of relativistic methods for the calculation of the molecular properties that …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

We present an exact two-component (X2C) ansatz for the EPR g tensor using gauge-
including atomic orbitals (GIAOs) and a magnetically balanced basis set expansion. In …

The electronic structure and magnetic properties of neptunyl (VI), NpO22+, and two neptunyl
complexes,[NpO2 (NO3) 3]− and [NpO2Cl4] 2−, were studied with a combination of …

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)] …

We present a highly efficient implementation of the electron–nucleus hyperfine coupling
matrix within the one-electron exact two-component (X2C) theory. The complete derivative of …

The temperature-dependent Fermi-contact and pseudocontact terms are important
contributions to the paramagnetic NMR shielding tensor. Herein, we augment the scalar …

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 …

This paper's objective is to create a “consistent” mean-field based Kohn-Sham (KS) density
functional theory (DFT) meaning the functional should not only provide good total energy …