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.
MOLGW comes with a fully functional density-functional theory (DFT) code to prepare the subsequent MBPT runs. Standard local and semi-local approximations to DFT are available, as well as several hybrid functionals and range-separated hybrid functionals. MOLGW uses a Gaussian-type orbitals basis set so to reuse all the standard quantum-chemistry tools.
With parallelization linear algebra (SCALAPACK) MOLGW can straightforwardly calculate systems containing about 100 atoms or, in terms of basis functions, systems requiring about 2000 basis functions.
Sample Script:
#!/bin/sh
#SBATCH -J job1
#SBATCH -N 1
#SBATCH --ntasks-per-node=1
#SBATCH --time=336:00:00
#SBATCH --error=job.%J.err
#SBATCH --output=job.%J.out
#SBATCH --partition=serial
module load apps/molgw/parallel_studio_xe_2019.3.062/2.E
ulimit -s unlimited
./molgw mg.in > mg.out