Ilias Magoulas

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: 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: In this article, the performance of coupled-cluster approaches with higher-than-doubly excited clusters, including the CCSD(T), CC(2)T, CR-CC(2,3), CCS D(TQ), and CCSDTq, was assessed.

TL;DR: This work presents highly accurate ab initio potential energy curves based on state-of-the-art coupled-cluster and full configuration interaction computations for the ground and excited electronic states involved in the experimental investigations of Mg2, confirming the existence of 19 vibrational levels.