Mark S. Gordon

TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.

TL;DR: In this article, the 631G* and 6 31G* basis sets were extended through the second-row of the periodic table and the Hartree-Fock wave functions were used to obtain the equilibrium geometries for one-heavy-atom hydrides.

TL;DR: A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided in this paper, covering approximately the last seven years, including developments in density functional theory and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces.

TL;DR: Geometries, relative energies, and electron density distributions in silacyclopropane and five of its isomers were investigated using ab initio methods in this article, where VinyIsilane was found to be the most stable isomer, and methyl substitution was preferred at the silicon end of both silaethylene and methyl silylene.