CFOUR

Overview

Used to perform high-level quantum chemical calculations on atoms and molecules.

Availability

Cluster	Module/Version
BOSE	cfour-parallel/2.1 cfour-parallel/2.1-par-1 cfour/2.1
BGSC	cfour-parallel/2.1 cfour/2.1 cfour/2.1.2

Note: You can simply use module load cfour to activate the most recently installed version of this software.

Sample Slurm Script

submit.sh

#!/bin/bash
# -- SLURM SETTINGS -- #
# [..] other settings here [..]

# The following settings are for the overall request to Slurm
#SBATCH --ntasks-per-node=32     # How many CPU cores do you want to request
#SBATCH --nodes=1                # How many nodes do you want to request

# -- SCRIPT COMMANDS -- #

# Load the needed modules
module load cfour    # Load CFOUR
xcfour > my-output.txt

Real Example

Has your research group used CFOUR in a project? Contact the HPC Team and we'd be glad to feature your work.

Citation

Please include the following citation in your papers to support continued development of CFOUR.

D.A. Matthews, L. Cheng, M.E. Harding, F. Lipparini, S. Stopkowicz, T.-C. Jagau, P. G. Szalay, J. Gauss, and J.F. Stanton Coupled-Cluster Techniques for Computational Chemistry: the CFOUR Program Package. J. Chem. Phys. 152, 214108 (2020)

Resources

• Official Website
• Documentation