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Q-Chem

Description

Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic structure, molecular reactivity, and molecular properties.

Versions

Following versions of Q-Chem package are currently available:

  • Runtime dependencies:
    • None, required libraries and dependencies are loaded automatically with the qchem/6.1 module.

You can load the Q-Chem module with the following command: 

module load qchem/6.1

User guide

You can find the software documentation and user guide here.

Example run script

Note

In case of parallel run, please check manual for which combination of MPI and OPENMP is available for the method you selected.

You can copy and modify this script as qchem_run.sh and submit the job to a compute node with the command sbatch qchem_run.sh

#!/bin/bash
#SBATCH -J "qchem_job"    # name of job in SLURM
#SBATCH --partition=long # selected partition, short, medium or long (72 h walltime requires long)
#SBATCH --nodes=1        # number of used nodes
#SBATCH --ntasks=1      # number of mpi tasks (parallel run)
#SBATCH --cpus-per-task=16 # number of threads per mpi tasks
#SBATCH --time=72:00:00  # time limit for a job
#SBATCH -o stdout.%J.out # standard output
#SBATCH -e stderr.%J.out # error output
##SBATCH --exclusive      # exclusive run on node

module load qchem/6.1
QCSCRATCH=/scratch/$SLURM_JOB_ACCOUNT/$SLURM_JOB_ID

mkdir -p $QCSCRATCH

qchem -nt $SLURM_CPUS_PER_TASK TEST.inp TEST.out # OPENMP version
#qchem -mpi -np $SLURM_NTASKS -nt $SLURM_CPUS_PER_TASK TEST.inp TEST.out # MPI + OPENMP version
Created by: Jozef Federic, Marek Štekláč, Marek Štekláč