TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

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

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

We present a gauge-origin invariant exact two-component (X2C) approach within a modern
density functional framework, supporting meta-generalized gradient approximations such as …

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 …

Relativistic two-component density functional calculations are carried out in a non-collinear
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …

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 …

Phosphorus ylides are 1, 2-dipolar compounds with a negative charge on the carbon atom.
This charge is stabilized by the neighbouring onium moiety, but can also be shifted towards …