Q-Chem 2.0: a high-performanceab initio electronic structure program package

Abstract

Q-Chem 2.0 is a new release of an electronic structure program package, capable of performing first principles calculations on the ground and excited states of molecules using both density functional theory and wave function-based methods. A review of the technical features contained within Q-Chem 2.0 is presented. This article contains brief descriptive discussions of the key physical features of all new algorithms and theoretical models, together with sample calculations that illustrate their performance. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1532–1548, 2000