# qchem

## Summary

+ **Module Name:** qchem
+ **Support Level:** Secondary Support
+ **Software Access Level:** Open Access
+ **Home Page:** [http://www.q-chem.com](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