Orca

Orca is a quantum chemistry software that allows for theoretical chemistry calculations. It is particularly appreciated for its flexibility and ability to handle a wide range of problems in chemistry, including molecular modeling, molecular dynamics, and electronic property calculations.

Features of Orca

  1. Wide Range of Methods
    Orca supports several calculation methods, including density functional theory (DFT), perturbation theory, and wave function methods.

  2. Modeling Complex Systems
    It is capable of handling large systems, making it useful for modeling biomolecules, materials, and other complex systems.

For more information

Running Orca

Module Version
orca 6.0.1

To see the available versions when you are logged into eXplor, run the command:

module spider orca

To use Orca, type:

module load orca/<version>

specifying one of the available versions.

Example of Orca Job Script for Slurm

#!/bin/bash

#SBATCH --account=<your-group>
#SBATCH --partition=std
#SBATCH --job-name=TestOrca
#SBATCH --nodes=1
#SBATCH --ntasks=32
#SBATCH --ntasks-per-node=32
#SBATCH --cpus-per-task=1
#SBATCH --time=01:00:00

module purge 
module load orca/6.0.1

ulimit -s unlimited

export ORCA=$(which orca)

$ORCA inputfile.inp "--bind-to core --verbose" > outputfile.out