The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–
Fock and density‐functional theory to configuration interaction and coupled cluster. The …

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

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

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 …

A systematic examination of the computational expense and accuracy of Symmetry-Adapted
Perturbation Theory (SAPT) for the prediction of non-covalent interaction energies is …

Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic
chemistry, determine not only the molecular packing but also the resulting electronic, optical …

Fundamental features of biomolecules, such as their structure, solvation, and crystal packing
and even the docking of drugs, rely on noncovalent interactions. Theory can help elucidate …

Many approximations have been developed to help deal with the O (N 4) growth of the
electron repulsion integral (ERI) tensor, where N is the number of one-electron basis …

Advances in computational chemistry create an ongoing need for larger and higher-quality
datasets that characterize noncovalent molecular interactions. We present three benchmark …

Zwitterionic materials have emerged as highly effective ultralow fouling materials for many
applications, however the underlying mechanism of fouling resistance remains unclear …