Massively Parallel Computational Chemistry with the Super Instruction Architecture and ACES4
Author:
Affiliation:
1. ENSCO, Inc., Melbourne, Florida 32940, United States
2. Department of Computer & Information Science & Engineering, University of Florida, Gainesville, Florida 32611, United States
Funder
Air Force Research Laboratory
ENSCO, Inc
Publisher
American Chemical Society (ACS)
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c04146
Reference62 articles.
1. Stanton, J. F.; Gauss, J.; Perera, S. A.; Yau, A.; Watts, J. D.; Nooijen, M.; Oliphant, N.; Szalay, P. G.; Lauderdale, W. J.; Gwaltney, S. R. ACESII is a product of the Quantum Theory Project; University of Florida, 1999. Integral packages included are VMOL (Almölf, J and Taylor, P. R.) VPROPS (Taylor, P. R.) and ABACUS (Helgaker, T. and Jensen, H. J. Aa. and Jørgensen P. and Olsen J. and Taylor P. R.).
2. Coupled-cluster theory in quantum chemistry
3. Parallel implementation of electronic structure energy, gradient, and Hessian calculations
4. Note on an Approximation Treatment for Many-Electron Systems
5. Derivative studies in hartree-fock and møller-plesset theories
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