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 not a commercial code. It is rather a program that is undergoing development; new techniques and improvements are constantly being made.”

Installed versions

2.1 (complied)

Input preparation

Since CFOUR requires input files with standard names such as ZMAT (containing all information about geometry, the requested quantum chemical method, basis set, etc.) and GENBAS (containing the required information for the basis sets), and since it generates several output files, it is recommended to create a separate folder for each calculation and place the initial files there.

Our script, C4, will generate a SLURM script (c4slurm.job) to run the CFOUR calculation described by the input file ZMAT in the current folder. If GENBAS is not present in the folder from where you start your job, the C4 script will copy GENBAS from the CFOUR standard library, and CFOUR will then use this standard GENBAS file.

An example ZMAT input:

Acetylene, CCSD/DZP excited-state geometry optimization
C
C 1 RCC*
H 1 RCH* 2 A*
H 2 RCH* 1 A* 3 D180

RCC=1.36
RCH=1.08
A=124.
D180=180.

*ACES2(CALC=CCSD,BASIS=DZP,EXCITE=EOMEE
ESTATE_CONV=10,CONV=10,SCF_CONV=10,CC_CONV=10
LINEQ_CONV=10,ZETA_CONV=10)

%excite*
1
1
1 7 0 8 0 1.0

To run a specific version of CFOUR (e.g. 2.1 in this case), the corresponding module must be loaded once per session:

module load cfour/2.1

In this case, the CFOUR calculation can be submitted conveniently using C4 script with the following command, executed from the directory containing ZMAT on the head node:

C4 <proc>

You can find CFOUR-specific information at the following locations:

License limitations

Before using the software, registration is mandatory at https://cfour.uni-mainz.de/cfour/index.php?n=Main.MainLicense?action=print. Your registration also helps secure continued funding for the CFOUR Developer Team and directly contributes to further development of the software.

In order to use the current installed version on the DKF systems, each user must agree to certain conditions. Please contact support with a copy of the following statement:

  • I will use CFOUR only for academic research.

  • I will not copy the CFOUR software, nor make it available to anyone else.

  • I will properly acknowledge original papers related to CFOUR in my publications (see the license form for more details).

  • I understand that the agreement for using CFOUR can be terminated by one of the parties: CFOUR developers or the DKF.

  • I will notify the DKF of any change in the above acknowledgement.

CFOUR should be cited 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. Asthana, A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, S. Blaschke, Y.J. Bomble, S. Burger, O. Christiansen, D. Datta, F. Engel, R. Faber, J. Greiner, M. Heckert, O. Heun, M. Hilgenberg, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, T. Kirsch, M.-P. Kitsaras, K. Klein, G.M. Kopper, W.J. Lauderdale, F. Lipparini, J. Liu, T. Metzroth, L. Monzel, L.A. Mück, T. Nottoli, D.P. O’Neill, J. Oswald, D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, C. Simmons, S. Stopkowicz, A. Tajti, T. Uhlířová, J. Vázquez, F. Wang, J.D. Watts, P. Yergün, C. Zhang, X. Zheng 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.

Last update by Milán SZŐRI: 2026-03-04