A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

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

An energy decomposition analysis method is implemented for the analysis of both covalent
bonds and intermolecular interactions on the basis of single-determinant Hartree–Fock …

The primary focus of GAMESS over the last 5 years has been the development of new high-
performance codes that are able to take effective and efficient advantage of the most …

Extensive photochemical and spectroscopic properties of the VB− defect in hexagonal boron
nitride are calculated, concluding that the observed photoemission associated with recently …

Generating accurate ab initio ionization energies for transition metal complexes is an
important step toward the accurate computational description of their electrocatalytic …

The linear scaling local correlation approach, termed “cluster-in-molecule”(CIM), is extended
to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with …

A general-order local coupled-cluster method based on the cluster-in-molecule approach | The
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …

The recently introduced coupled cluster (CC) downfolding techniques for reducing the
dimensionality of quantum many-body problems recast the CC formalism in the form of the …