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

The CASPT2+ δMRCI composite approach reported in a companion paper has been
extended and used to provide high-quality reference data for a series of adiabatic spin gaps …

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

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 …

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 …

A two-component contour deformation (CD) based GW method that employs frequency
sampling to drastically reduce the computational effort when assessing quasiparticle states …

The applicability of reduced scaling algorithms based on auxiliary subspace methods for the
correlation energy from the random phase approximation (RPA) as well as the correlation …

An efficient framework for the calculation of paramagnetic NMR (pNMR) shifts within exact
two-component (X2C) theory and (current-dependent) density functional theory (DFT) up to …

An efficient implementation of zero-field splitting parameters based on the work of Schmitt et
al.[J. Chem. Phys. 134, 194113 (2011)] is presented. Seminumerical integration techniques …

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