Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

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

The theorems at the core of density functional theory (DFT) state that the energy of a many-
electron system in its ground state is fully defined by its electron density distribution. This …

We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …

A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …

In the present work, we describe a more accurate and efficient variant of the chain-of-
spheres algorithm (COSX) for exchange matrix computations. Higher accuracy for the …

Data sets of benchmark interaction energies in noncovalent complexes are an important tool
for quantifying the accuracy of computational methods used in this field, as well as for the …

Kohn–Sham density functional theory is in principle an exact formulation of quantum
mechanical electronic structure theory, but in practice we have to rely on approximate …

Rotational spectroscopy is the technique of choice for investigating molecular structures in
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …

The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …