ACES (computational chemistry)

Aces II (Advanced Concepts in Electronic Structure Theory) is an ab initio computational chemistry package written and maintained by the research group of Rod Bartlett, at the Quantum Theory Project at the University of Florida. It contains an implementation of various electronic structure theory methods related to coupled cluster. There is an alternative version, CFOUR, that grew out of the ACES II Mainz-Austin-Budapest-Version.

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. The design and creation of software is divided into two parts:

  1. The algorithms are coded in a domain specific language called super instruction assembly language or SIAL, pronounced "sail" for easy communication.
  2. The SIAL programs are executed by a MPMD parallel virtual machine called the super instruction processor or SIP.

The ACES III program consists of 580,000 lines of SIAL code of which 200,000 lines are comments, and 230,000 lines of C/C++ and Fortran of which 62,000 lines are comments.

References

• ACES III Homepage
• 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) *[1]

• ACES II Homepage
• ACES II Mainz-Austin-Budapest-Version Homepage
• CFOUR Homepage

See also

• Quantum chemistry computer programs