ORCA is an ab initio quantum chemistry program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties.
Sample Script:
#!/bin/sh
#SBATCH --job-name=napta
#SBATCH --account=Chemistry
#SBATCH --nodes=1
#SBATCH --time=14-00:00:0
#SBATCH --error=job.%J.err
#SBATCH --output=job.%J.out
#SBATCH --ntasks-per-node=20
#SBATCH --cpus-per-task=1
#SBATCH --threads-per-core=1
module load compilers/openmpi/gcc-4.8.5/3.1.4
/apps/precompiled/orca/orca_4_2_0_linux_x86-64_openmpi314/orca of_Ecage_h_napta_pwb95.inp > of_Ecage_h_napta_pwb95.out