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 …

We describe our efforts of the past few years to create a large set of more than 500 highly
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …

Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …

PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …

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 …

Multiple-resonance thermally activated delayed fluorescence materials have emerged as
promising candidates for next-generation ultrahigh-definition displays due to their …

Striving to define very accurate vertical transition energies, we perform both high-level
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …

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