In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …

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 …

An algorithm is presented for the coupled-cluster singles, doubles, and perturbative triples
correction [CCSD (T)] method based on the density fitting or the resolution-of-the-identity (RI) …

Strategies for multiple-level parallelizations of quantum-mechanical calculations are
discussed, with an emphasis on using groups of workers for performing parallel tasks. These …

We present an efficient, open-source formulation for coupled-cluster theory through
perturbative triples with domain-based local pair natural orbitals [DLPNO-CCSD (T)]. Similar …

We develop a quartic-scaling implementation of coupled-cluster singles and doubles
(CCSD) based on low-rank tensor hypercontraction (THC) factorizations of both the electron …

Using an OpenMP Application Programming Interface, the resolution-of-the-identity second-
order Møller–Plesset perturbation (RI-MP2) method has been off-loaded onto graphical …

Computational cost limits the applicability of post-Hartree–Fock methods such as coupled-
cluster on larger molecular systems. The data-driven coupled-cluster (DDCC) method …

The intermolecular interaction energies, including hydrogen bonds (H-bonds), of clusters of
the ionic liquid ethylammonium nitrate (EAN) and 1-amino-1, 2, 3-triazole (1-AT) based deep …

ABSTRACT A novel methodology for the evaluation of two electron integrals up to f functions
using Graphics Processing Units (GPUs) is presented. The Head-Gordon-Pople recursion …