Giuseppe M. J. Barca

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: It is shown that a single-determinant framework provides a simple and accurate alternative for modeling excited states in cases where other low-cost methods, such as CIS and TD-DFT, either perform poorly or fail completely.

TL;DR: This Communication uses the maximum overlap method to locate 11 low-energy solutions of the HF equation for the H2 molecule and finds that these yield surprisingly accurate models for the low-lying excited states of this molecule, suggesting that the HF solutions could be useful first-order approximations for correlated excited state wavefunctions.

TL;DR: In this article, the effect of the electrical parameters (electric field strength and frequency of the applied current signal) and product factors (halides concentration, electrical conductivity and pH) on metal release from stainless steel (type AISI 316L) electrodes of a batch ohmic heater was investigated.

TL;DR: The excitation number η is introduced to answer this question when the initial and final states are each modeled by a single-determinant wave function and it is shown that calculated η values lie close to positive integers, leading to unambiguous assignments of the number of excited electrons.