[[Category:Software]] = Introduction = "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." See [http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.HomePage the CFOUR web site] for more information. = License limitations = The Alliance has signed a [http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.Download license] agreement with [https://www.tc.uni-mainz.de/prof-dr-juergen-gauss/ Prof. Dr. J. Gauss] who acts for the developers of the CFOUR Software. In order to use the current installed version on the Alliance systems, each user must agree to certain conditions. Please [[Technical_support | 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 and to the Alliance 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 Alliance. # I will notify the Alliance of any change in the above acknowledgement. When your statement is received, we will allow you to access the program. = Module = You can access the MPI version of CFOUR by loading a [[Utiliser des modules/en|module]]. module load intel/2023.2.1 openmpi/4.1.5 cfour-mpi/2.1 For the serial version, use: module load intel/2023.2.1 cfour/2.1 There is a mailing list as a forum for user experiences with the CFOUR program system. For how to subscribe and other information, see [http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.MailingList this page]. == Examples and job scripts == To run CFOUR, you need to have at least the input file [http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.InputFileZMAT ZMAT] with all information concerning geometry, requested quantum-chemical method, basis set, etc. The second file is [http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.Basis-setFileGENBAS GENBAS] that contains the required information for the basis sets available to the user. If GENBAS is not present in the directory from where you start your job, CFOUR will create a symlink and use the existing file provided by the module. The file is located at: $EBROOTCFOUR/basis/GENBAS. {{File |name=ZMAT |lang="txt" |contents= 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 }} {{File |name=run_cfour_serial.sh |lang="bash" |contents= #!/bin/bash #SBATCH --account=def-someacct # replace this with your own account #SBATCH --ntasks=1 #SBATCH --mem-per-cpu=2500M # memory; default unit is megabytes. #SBATCH --time=0-00:30 # time (DD-HH:MM). # Load the module: module load intel/2023.2.1 cfour/2.1 echo "Starting run at: `date`" CFOUROUTPUT="cfour-output.txt" export CFOUR_NUM_CORES=1 xcfour > ${CFOUROUTPUT} # Clean the symlink: if [[ -L "GENBAS" ]]; then unlink GENBAS; fi echo "Program finished with exit code $? at: `date`" }} {{File |name=run-cfour-mpi.sh |lang="bash" |contents= #!/bin/bash #SBATCH --account=def-someacct # replace this with your own account #SBATCH --ntasks-per-node=4 #SBATCH --mem-per-cpu=2500M # memory; default unit is megabytes. #SBATCH --time=0-00:30 # time (DD-HH:MM). # Load the module: module load intel/2023.2.1 openmpi/4.1.5 cfour-mpi/2.1 echo "Starting run at: `date`" CFOUROUTPUT="cfour-output.txt" export CFOUR_NUM_CORES=${SLURM_NTASKS} xcfour > ${CFOUROUTPUT} # Clean the symlink: if [[ -L "GENBAS" ]]; then unlink GENBAS; fi echo "Program finished with exit code $? at: `date`" }} = Related links = * [http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.Manual Manual] * [http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.Features Features]