MOLGW 2016

Introduction

MOLGW is a code that implements the many-body perturbation theory (MBPT) to describe the excited electronic states in finite systems (atoms, molecules, clusters). It most importantly implements the GW approximation for the self-energy and the Bethe-Salpeter equation for the optical excitations.

Installed version(s)

This version is installed and currently available

on environment hpc-env/8.3:

MOLGW/2.A/foss-2019b
MOLGW/2.D/intel-2019b

Using MOLGW

To load the desired version of the module, use the command, e.g.

module load hpc-env 8.3
module load MOLGW

To use molgw propperly, you have to proceed as follows:

mpirun -np $SLURM_NTASKS molgw <input_file.in> > <output_file.out>

If you want to find out more about MOLGW on the HPC cluster, you can use the command

module spider MOLGW

This will show you basic information e.g. a short description and the currently installed version.

Documentation

The full documentation can be found here.