ACES II

Author

J. F. Stanton, J. Gauss, J. D. Watts, M.Nooijen, N.Oliphant, S. A. Perera, P. G. Szalay, W. J. Lauderdale, S. R. Gwaltney, S. Beck, A. Balkova, D. E. Bernholdt, K-K Baeck, P. Rozyczko, H. Sekino, C. Hober and R. J. Bartlett. Integral packages included are VMOL (J. Almlof and P. R. Taylor); VPROPS (P. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jorgensen, J. Olsen and P. R. Taylor).

Origin

Quantum Theory Project, University of Florida, U. S. A.

Version

ACES 2.6.0

Official Web Site

http://www.qtp.ufl.edu/Aces2

Brief Program Description

ACES II is a modular program for ab initio calculations. The major strength of the program is treating electron correlation accurately by using methods based on many body perturbation theory (MBPT) and coupled cluster theory (CC). It also provides analytically evaluated NMR chemical shift tensors at the SCF and MBPT(2) level using GIAOs. New features in this version include TD-CCSD energies and analytical derivatives and Equation-of-Motion CCSD calculations of properties and excited states. The program's capabilities are:

• Single Point calculations

• Geometry Optimisations

• Vibrational Frequency calculations

• Excitation Energy calculation with EOM-CCSD

• NMR chemical shifts and spin-spin coupling calculations

• Hybrid Hartree Fock Density Functional Theory (HF-DFT) methods
  - Note: the HF-DFT keyword is no longer valid

• Time-dependent Hartree Fock calculations for obtaining properties, such as frequency-dependent polarizability calculations

• Effective Core Potentials

Areas of Application

• Program especially well suited for very accurate calculations where reliable treatment of electron correlation is necessary, such as in the case of chemical reactions.

• Calculation of equilibrium structures, and vibrational frequencies.

• Calculation of excited states.

• Calculation of magnetic and other molecular properties.

Implementation and Access

ACES II quantum chemistry package is available on Columbus-lx and can be accessed as in the following example:

$CHEM/runaces inputfile [ save ]

where inputfile is the name of a file containing the inputdata and is postfixed by .zmat in the current directory. The output will be returned to a file whose name is generated from datafile by stripping any suffix and appending .out . There is also an option called save which is used when files need saving for restarting large calculations.

Please refer to the man page for details on the environment settings needed (see below).

Machines

Coming soon on Magellan...

Documentation

At present, there is no documentation for this version of the program. Users should refer to the manual for version 2.5.0 which can be found in pdf format in the directory $CHEM/doc/aces26 along with a set of test cases for the program. The manual can also be downloaded from the ACES II website at: http://www.qtp.ufl.edu/slaterlab/fsoftstand.html
Detailed information on how to run ACES II jobs may be found in the online man page, accessible by typing: man runaces .

Literature References

References on the general background and methods used are given in the program manual.

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: helen.tsui@imperial.ac.uk.

Program Restrictions and Comments

A variety of Gaussian type basis sets are provided which was obtained through the Pacific Northwest National Laboratory (PNNL) and need to be acknowledged by users according to the citation outlined in the Manual.