ORCA

Availability

Wulver

Software	Version	Dependent Toolchain	Module Load Command
ORCA	5.0.4	foss/2022b	module load foss/2022b ORCA/5.0.4

Application Information, Documentation

The documentation of Gaussian is available at ORCA Documentation. For any issues Gaussian simulation, users can contact at ORCA Forum.

Using Gaussian

Sample Batch Script to Run ORCA : orca.submit.sh

Wulver

#!/bin/bash -l
#SBATCH --job-name=job_orca
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err
#SBATCH --partition=general
#SBATCH --qos=standard
#SBATCH --nodes=1
#SBATCH --account=PI_UCID # Replace PI_UCID with the UCID of PI
#SBATCH --ntasks-per-node=8
#SBATCH --time=59:00  # D-HH:

#module load command

module purge > /dev/null 2>&1
module load wulver
module load foss/2022b ORCA

#Run the program

srun orca test.inp > geom.out

The sample input file test.inp can be found in /apps/testjobs/ORCA

Important

Please don't run anything on /apps/testjobs/ORCA as users have only read-only permission. You need to copy the submit script and input file from /apps/testjobs/ORCA to $HOME or /project.

Related Applications

• Gaussian
• CP2K

User Contributed Information

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Users are invited to contribute helpful information and corrections through our Github repository.