ORCA

If you want your jobs to run faster in the queue

#SBATCH -A mendoza_q

#SBATCH --exclude=amr-163,amr-178,amr-179

this should submit to our queue, exclude your buyin nodes and flip the jobs to run in the general partition, avoiding incurring cpu.

ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties.

The ORCA quantum chemistry tool is available on the HPC cluster for parallel processing of OCRA jobs.

Submitting a Job

Following is a sample ORCA input parameter file. Note the line ! PALx (x = 3 in the example) at the begining where x is the number of parallel processes you would like to run simultaneously.

MY-INPUT-FILE.inp:

## My first parallel ORCA calculation :-)

#

! PAL3

! HF SVP

* xyz 0 1

C 0.0 0.0 0.0

O 0.0 0.0 1.13

*

Create a SLURM submission script. For example:

#!/bin/bash

#SBATCH -t 00:10:00

#SBATCH -n 2

#SBATCH --ntasks-per-node=1

#SBATCH -p test_q

module load orca

orca [MY-INPUT-FILE.inp]

https://rcc.fsu.edu/software/orca

You will find tutorials on how to perform calculations using ORCA in the following link.

https://www.orcasoftware.de/tutorials_orca/

The ORCA Input Library contains a collection of ORCA input that show you how to easily do various tasks using the many methods and approximations (ab initio, DFT, and semi-empirical SCF-MO package) in the ORCA quantum chemistry code. Use the following link for your guidance. 

https://sites.google.com/site/orcainputlibrary/home

Useful Basis set for ORCA calculations

https://sites.google.com/site/orcainputlibrary/basis-sets?authuser=0

For more details about the ORCA program, please find the following DropBox link

https://www.dropbox.com/s/yguts0ubtsjmqi7/orca_manual.pdf?dl=0

Please find the following DropBox link for specific calculation of ORCA: CASSCF & NEVPT2

https://www.dropbox.com/s/yn8uqlriylg82vq/ORCA_CASSCF%20%26%20NEVPT2.pptx?dl=0