What is CFOUR?

CFOUR (Coupled-Cluster techniques for Computational Chemistry) is a program package for performing high-level quantum chemical calculations on atoms and molecules. The major strength of the program suite is its rather sophisticated arsenal of high-level ab initio methods for the calculation of atomic and molecular properties. Virtually all approaches based on Møller-Plesset (MP) perturbation theory and the coupled-cluster approximation (CC) are available; most of these have complementary analytic derivative approaches within the package as well.

CFOUR is free for non-commercial academics and research purposes, but user must sign a license agreement.

Permission of using CPMD

In order to run CFOUR in the HPC systems, user must be assigned in the group of “cfour“. Otherwise you will not have permission to run CFOUR. You should send the signed CFOUR license agreement to Professor Dr. Jürgen Gauss(Licensor) via regular mail/fax. Please visit this page for details information in obtaining CFOUR license. You should forward the CFOUR license approval email to group-its-hpc@hku.hk to arrange access.


The parallel version of CFOUR is available in the cluster systems. Following command is used to setup required environment variables for CFOUR.

System CFOUR version Command
HPC2015 1.0 module load cfour/serial/1.0
module load cfour/parallel/1.0


Publications of results obtained with CFOUR should acknowledge its use by an appropriate citation of the following kind:
“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, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, 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.”

Publications of result arising from use of the parallel “CFOUR” software must include the following citation:
“M.E. Harding, T. Metzroth, J. Gauss, and A.A. Auer, J. Chem. Theor. Comp. 4, 64 (2008)”

Additional Information

CFOUR Official website: http://cfour.de/
CFOUR Online Manual