qchem

Summary

  • Module Name: qchem

  • Support Level: Secondary Support

  • Software Access Level: Open Access

  • Home Page: http://www.q-chem.com

Software Description

Q-Chem is a comprehensive ab initio quantum chemistry package. Its capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods.

General Linux

To load this module for use in a Linux environment, you can run the command:

module load qchem

Depending on where you are working, there may be more than one version of qchem available. To see which modules are available for loading you can run:

module avail qchem

Slurm Example

#!/bin/bash
#SBATCH --job-name="rfm_RunQchemTest_job"
#SBATCH --ntasks=1
#SBATCH --ntasks-per-node=1
#SBATCH --output=rfm_RunQchemTest_job.out
#SBATCH --error=rfm_RunQchemTest_job.err
#SBATCH --time=0:10:0
#SBATCH -p msismall
module load qchem/serial
wget https://public.s3.msi.umn.edu/reframe/sw/qchem/h2o.inp
qchem h2o.inp