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

A π-conjugated molecule with one electronic spin often forms a π-stacked dimer through
molecular orbital interactions between two unpaired electrons. The bonding is recognized …

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

The aromaticity of the newly synthesized [12] infinitene is addressed via analysis of the
magnetically induced current density and the induced magnetic field. Our calculations reveal …

Meta-generalized gradient approximations (meta-GGAs) and local hybrid functionals
generally depend on the kinetic energy density τ. For magnetic properties, this necessitates …

In a recent study [J. Chem. Theory Comput. 2021, 17, 1457–1468], some of us examined the
accuracy of magnetizabilities calculated with density functionals representing the local …

Symmetry provides a powerful machinery to classify, interpret, and understand quantum-
mechanical theories and results. However, most contemporary quantum chemistry packages …

Gauge invariance is a fundamental symmetry connected to charge conservation and is
widely accepted as indispensable for any electronic structure method. Hence, the gauge …

We have calculated the current density induced by an external magnetic field in a set of
figure-eight-shaped expanded porphyrinoids. The studied octaphyrins can be divided into …

The aromaticity of cyclic π-conjugated organometallic compounds is known as
metallaaromaticity. π-Conjugated metallacycles, such as metallabenzenes and …