Orca

ORCA is a comprehensive quantum chemistry software package designed for advanced computational chemistry tasks. The latest version, ORCA 6.0, represents a complete redesign of the software, offering a streamlined and efficient infrastructure that enhances performance and scalability.

ORCA features a wide variety of methods ranging from semi-empirical methods to density functional theory to correlated single and multi-reference wave function-based methods. Environmental as well as relativistic effects can be taken into account.

ORCA is widely used in both academic and industrial settings. The software is designed to adapt to the rapidly changing hardware landscape, ensuring it remains a leading tool for quantum chemistry research.

Usage

ORCA version 6 is installed on HPC Vega. Below is a simple example of sbatch script which runs basic ORCA task. Adjust script parameters, such as number of nodes based on your needs.

#!/bin/bash

#SBATCH -p cpu
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --job-name=orca-test
#SBATCH --output=output.%j.out
#SBATCH --time=00:10:00

module purge
ml ORCA

mpirun -np $SLURM_NTASKS orca input_file_name.inp 

Further documentation can be found here.