Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

Theoreticians and experimentalists should work together more closely to establish reliable
rankings and benchmarks for quantum chemical methods. Comparison to carefully designed …

The recently proposed r 2 SCAN meta-generalized-gradient approximation (mGGA) of
Furness and co-workers is used to construct an efficient composite electronic-structure …

DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …

The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …

A new model, termed D4, for the efficient computation of molecular dipole-dipole dispersion
coefficients is presented. As in the related, well established D3 scheme, these are obtained …

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

A new composite density functional theory (DFT) method is presented. It is based on ωB97X-
V as one of the best-performing density functionals for the GMTKN55 thermochemistry …

We combine a regularized variant of the strongly constrained and appropriately normed
semilocal density functional [J. Sun, A. Ruzsinszky, and JP Perdew, Phys. Rev. Lett. 115 …

The paper collects the answers of the authors to the following questions: Is the lack of
precision in the definition of many chemical concepts one of the reasons for the coexistence …