CFOUR (Coupled-Cluster techniques for Computational Chemistry) performs quantum chemical calculations.
Sample scripts for CFOUR use are available in directory /opt/packages/cfour on Bridges.
- CFOUR web site
- Citation: please cite Cfour as:
CFOUR, a quantum chemical program package written by J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews, P.G. Szalay
with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, F. Engel, R. Faber, M. Heckert, O. Heun, M. Hilgenberg, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, T. Kirsch, K. Klein, W.J. Lauderdale, F. Lipparini, T. Metzroth, L.A. Mück, D.P. O'Neill, D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, C. Simmons, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Almlöf and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wüllen. For the current version, see http://www.cfour.de.
See the example batch job on Bridges in directory /opt/packages/examples/cfour.
To see what versions of CFOUR are available type
module avail cfour
To see what other modules are needed, what commands are available and how to get additional help type
module help cfour
To use CFOUR, include a command like this in your batch script or interactive session to load the cfour module:
module load cfour
Be sure you also load any other modules needed, as listed by the
module help cfour command.