ORCA

Introduction

ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.

Module information:

module spider orca

----------------------------------------------------------------------------
ORCA:
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    Versions:
      ORCA/4.2.1-gompi-2019b
      ORCA/5.0.0-gompi-2019b
      ORCA/5.0.1-gompi-2019b-dba
      ORCA/5.0.2-gompi-2019b-dba
      ORCA/5.0.3-gompi-2021b

Example submission script:

#!/bin/bash

#SBATCH --nodes=1
#SBATCH --ntasks-per-node=48
#SBATCH --time=12:00:00
#SBATCH --partition=short
#SBATCH --job-name=ORCA-Test

module load ORCA/5.0.3-gompi-2021b

# ORCA must be called with full pathname, so we use $EBROOTORCA environment variable to help...

$EBROOTORCA/orca input.inp &> output.out

Note

In the above example script input.inp should be substituted for the appropriate name of your input file, and the number of nodes and tasks per node should be set accordingly.