Jesse J. Lutz

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: The 1,3-dipolar cycloadditions of ozone to ethyne and ethene provide extreme examples of multireference singlet-state chemistry, and they are examined here to test the applicability of several approaches to thermochemical kinetics of systems with large static correlation.

TL;DR: In this paper, the authors compared the results of the supermolecular equation-of-motion coupled-cluster (EOMCC) calculations with single, doubles, and non-iterative triples, which provided the reference theoretical data, and experiment, and showed that the spectral shifts resulting from the FDET calculations employing non-relaxed environment densities and their EOMCC reference counterparts are in excellent agreement with one another.

TL;DR: Hybrid functionals support the interpretation in which the S1 state represents a π→π* transition localized on corrin, while pure GGA, meta‐GGA, and LC‐BLYP functionals produce results consistent with the MLCT assignment.

TL;DR: In this article, the authors apply second-order, multiconfigurational, quasidegenerate perturbation theory employing the complete active space self-consistent field (CASSCF) reference.