The ACES II program system

Abstract

ACES II, a new program system for ab initio electronic structure calculations is described. The strengths of ACES II involve the use of many-body perturbation theory (MBPT) and coupled-cluster (CC) theory for calculating the energy, geometry, spectra, and properties of small- to medium-sized molecules. This paper gives a brief overview of the ACES II project, describes many features of the program system, and documents a number of benchmark calculations. © 1992 John Wiley & Sons, Inc.