CFOUR

 

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.

Documentation

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.

 

Usage

Example job

See the example batch job on Bridges in directory /opt/packages/examples/cfour.

General use

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.

 

 

 

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