TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …

Clusters have been the subject of intense investigations since their famous definition
launched by Cotton in 1963, and the area has expanded ever since. One obvious …

A comprehensive overview of the performance of local hybrid functionals for molecular
properties like excited states, ionization potentials within the GW framework, polarizabilities …

Conspectus Bismuth-based research has become a highly topical field in recent years,
yielding remarkable prospects for new fundamental insights and new materials applications …

We present the first steps to extend the Green's function GW method and the Bethe–Salpeter
equation (BSE) to molecular response properties such as nuclear magnetic resonance …

Segmented contracted basis sets of quadruple-ζ quality for exact two-component (X2C)
calculations are presented for the elements H–Rn. These sets are the all-electron relativistic …

The self-consistent and complex spin–orbit exact two-component (X2C) formalism for NMR
spin–spin coupling constants [J. Chem. Theory Comput. 17, 2021, 3874− 3994] is reduced …

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 …

A quasi-relativistic implementation of NMR indirect spin–spin coupling constants is
presented. The exact two-component (X2C) Hamiltonian and its diagonal local …

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