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 …

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 …

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 …

Although experimental methods can be used to obtain the quantitative kinetics of
atmospheric reactions, experimental data are often limited to a narrow temperature range …

The latest release of NWChem delivers an open-source computational chemistry package
with extensive capabilities for large scale simulations of chemical and biological systems …

Today, coupled-cluster theory offers the most accurate results among the practical ab initio
electronic-structure theories applicable to moderate-sized molecules. Though it was …

We have quantified the effects of approximations usually made even in accurate CCSD
(T)/CBS calculations of noncovalent interactions, often considered as the “gold standard” of …

In an attempt to improve on our earlier W3 theory [AD Boese et al, J. Chem. Phys. 120, 4129
(2004)] we consider such refinements as more accurate estimates for the contribution of …

Chemical equations that balance bond types and atom hybridization to different degrees are
often used in computational thermochemistry, for example, to increase accuracy when lower …