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 …

Composite ab initio methods are multistep theoretical procedures specifically designed to
obtain highly accurate thermochemical and kinetic data with confident sub‐kcal mol− 1 or …

An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …

MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …

Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …

We have obtained uniform frequency scaling factors λharm (for harmonic frequencies), λfund
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …

The current state of the art in wavefunction-based electronic structure methods is illustrated
via discussions of the most important effects incorporated into a selection of high-accuracy …

The last three decades have seen dramatic progress in the development and application of
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …

We show that the purely first-principles Weizmann-4 (W4) computational thermochemistry
method developed in our group can reproduce available Active Thermochemical Tables …

Recent advances in selected configuration interaction methods have made them competitive
with the most accurate techniques available and, hence, creating an increasingly powerful …