qchem

Electronic Structure
Molecular Modeling and Simulation
Spectroscopy

Software Description

1

Info

Module Name

qchem

Last Updated On

08/29/2023

Support Level

Secondary Support

Software Access Level

Open Access

Home Page

http://www.q-chem.com

Documentation

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. The QChem module is available on the Itasca and Cascade clusters.

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 small,large,ram256g,ram1t
module load qchem/serial
wget https://public.s3.msi.umn.edu/reframe/sw/qchem/h2o.inp
qchem h2o.inp

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

Agate Modules

Default

6.0

Other Modules

4.4_parallel, 4.4_serial, 5.0_mpich, 5.0_ompi, 5.0_serial, 5.2_serial, 5.3_serial, 6.0, 6.0-gpu, parallel, serial

Mangi Modules

Default

6.0

Other Modules

4.4_parallel, 4.4_serial, 5.0_mpich, 5.0_ompi, 5.0_serial, 5.2_serial, 5.3_serial, 6.0, 6.0-gpu, parallel, serial

Mesabi Modules

Default

6.0

Other Modules

4.4_parallel, 4.4_serial, 5.0_mpich, 5.0_ompi, 5.0_serial, 5.2_serial, 5.3_serial, 6.0, 6.0-gpu, parallel, serial