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Aces II (Advanced Concepts in Electronic Structure Theory) is an ab initio computational chemistry package for performing high-level quantum chemical ab initio calculations. Its major strength is the accurate calculation of atomic and molecular energies as well as properties using many-body techniques such as many-body perturbation theory (MBPT) and, in particular coupled cluster techniques to treat electron correlation. 

Aces III is a parallel implementation that was released in the fall of 2008. The effort led to definition of a new architecture for scalable parallel software called the super instruction architecture.

Official Homepage
User Manual
  1. ACES II User Manual Version 2.7.0 (PDF)
  2. User Guide (PDF)
  3. SIAL Programmer Guide (PDF)

Other References
  1. The design and performance of ACES III is described in the paper Parallel Implementation of Electronic Structure Energy, Gradient and Hessian Calculations, V. Lotrich, N. Flocke, M. Ponton, A. Yau, A. Perera, E. Deumens, R. J. Bartlett, J. Chem. Phys, 128, 194104 (15 pages) (2008) (PDF)
  2. The evaluation of one- and two-electron integrals has been implemented completely afresh for ACES III to ensure optimal performance inside a distributed parallel program. Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations, N. Flocke and V. Lotrich, J. Comp. Chem., published online May 21, 2008, DOI 10.1002/jcc.21018, (2008)(PDF)
  3. The parallel implementation of the EOM-CC is described in the paper Parallel Implementation of the equation-of-motion coupled-cluster singles and doubles method and application for radical adducts of cytosine, T. Kus, V. Lotrich, R. J. Bartlett, J. Chem. Phys, 130, 124122 (7 pages) (2009) (PDF)
License Agreement and Citation Format
License Agreement
Both ACES II and ACES III are available for download at no charge under the General Public License (GPL)

Citation Format
ACES II is a program product of the Quantum Theory Project, University of Florida. Authors: J.F. Stanton, J. Gauss, S.A. Perera, J.D. Watts, A.D. Yau, M. Nooijen, N. Oliphant, P.G. Szalay, W.J. Lauderdale, S.R. Gwaltney, S. Beck, A. Balkov ́a, D.E. Bernholdt, K.K. Baeck, P. Rozyczko, H. Sekino, C. Huber, J. Pittner, W. Cencek, D. Taylor, and R.J. Bartlett. Integral packages included are VMOL (J. Alml ̈of and P.R. Taylor); VPROPS (P. Taylor); ABA- CUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, J. Olsen, and P.R. Taylor); HONDO/GAMESS (M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.J. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A. Montgomery) 
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This package is not available yet, but we are planing to install this package in the near future.

Using the Program
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Last Updated - 4th Oct 2011
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