Advanced concepts in electronic structure (ACES) software programs

Ajith Perera; Rodney J Bartlett; Beverly A Sanders; Victor F Lotrich; Jason N Byrd

doi:10.1063/5.0002581

Advanced concepts in electronic structure (ACES) software programs

J Chem Phys. 2020 May 14;152(18):184105. doi: 10.1063/5.0002581.

Authors

Ajith Perera¹, Rodney J Bartlett¹, Beverly A Sanders², Victor F Lotrich³, Jason N Byrd³

Affiliations

¹ Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32605, USA.
² Department of Computer and Information Science and Engineering, University of Florida, Gainesville, Florida 32605, USA.
³ ENSCO, Inc., Melbourne, Florida 32940, USA.

PMID: 32414257
DOI: 10.1063/5.0002581

Abstract

The advanced concepts in electronic structure (ACES) programs are products of the Bartlett research group at the University of Florida. They consist of ACES II, which is serial, and ACES III and Aces4, which are massively parallel. All three programs are publically available free of charge. The focus of the ACES implementations is coupled cluster theory and many-body-perturbation theory. We give an overview of the ACES programs, discuss the many features of the program systems, and document the number of benchmarks.