J. Emiliano Deustua

TL;DR: 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 associated with GAMESS) is presented, which include fragmentation methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory.

TL;DR: In this study, the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground-state energy of the benzene molecule in a standard correlation-consistent basis set of double-ζ quality are reported.

TL;DR: A new approach to the determination of accurate electronic energies that are equivalent to the results of high-level coupled-cluster (CC) calculations is proposed, based on merging the CC(P;Q) formalism, which corrects energies obtained with an arbitrary truncation in the cluster operator, with the stochastic configuration interaction and CC ideas.

TL;DR: Preliminary calculations for the water molecule at the equilibrium and stretched geometries show that it can accurately extrapolate the FCI energetics based on the early stages of FCIQMC propagations.

TL;DR: The recently proposed idea of identifying the most important higher-than-doubly excited determinants in the ground-state coupled-cluster (CC) calculations through stochastic configuration interaction Quantum Monte Carlo propagations is extended to excited electronic states via the equation-of-motion (EOM) CC methodology.