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

In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-
state energies can occur. This is due to the non-Hermitian nature of the similarity …

Strong magnetic fields such as those found on white dwarfs have significant effects on the
electronic structures of atoms and molecules. However, the vast majority of molecular …

Efficient integral screening techniques are essential for the investigation of extended
molecular structures. This work presents a critical assessment of well-established …

We demonstrate that, for systems with spin–orbit coupling and an odd number of electrons,
the standard fewest switches surface hopping algorithm does not conserve the total linear or …

A general scheme is presented to extend semiempirical methods to include the effects of
arbitrary strength magnetic fields, while maintaining computational efficiency. The approach …

The Berry connection and curvature are key components of electronic structure calculations
for atoms and molecules in magnetic fields. They ensure the correct translational behavior of …

In this paper, we report on the implementation of CC2 and CC3 in the context of molecules
in finite magnetic fields. The methods are applied to the investigation of atoms and …

In an ultrastrong magnetic field, with field strength B≈ B 0= 2.35× 10 5 T, molecular structure
and dynamics differ strongly from that observed on the Earth. Within the Born–Oppenheimer …

The Berry curvature is essential in Born–Oppenheimer molecular dynamics, describing the
screening of the nuclei by the electrons in a magnetic field. Parts of the Berry curvature can …