ORCA

Overview

ORCA is an ab initio, DFT and semiempirical SCF-MO package for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules.

Versions 4.0.0, 3.0.3, 3.0.2, 3.0.0, 2.9.1 and 2.8.0.2 are available.

Changes to accessing ORCA as of 1st June 2017

As of the 1st June 2017 ALL versions of ORCA are protected by a unix group. To be added to the group you must follow the ‘Restrictions on Use’ below.

Restrictions on use

All users of the software must individually register and agree to the End User License Agreement (EULA) on the ORCA download website. Please then forward the registration confirmation email to its-ri-team@manchester.ac.uk and request access to ORCA on the CSF.

Note: You must have agreed to the ORCA 4 license (confirmation emails prior to March 2017 cannot be accepted).

Visitor/collaborators from other academic institutions may use the software. You must have a University of Manchester IT username. It is permitted to use your home institution email address when you register on the ORCA website.

Some guidance, which is not intended as a replacement for the EULA, is given below.

What may ORCA be used for?

The EULA stipulates that:

• the software may only be for academic purposes, including teaching and research
• publication in a scientific is permitted
• copyright notices must remain in the software and it’s output

What may ORCA not be used for?

You MUST NOT use ORCA:

• for research and development for commercial purposes
• for research and development in cooperation or other collaboration with or sponsored by a for-profit organization
• for research and development for a for-profit organization
• for any work that is directly funded by or in collaboration with a military department, e.g. Ministry of Defence in the UK or an equivalent abroad.

It is not permitted:

• to use ORCA on the CSF for “Private Use” (as defined in clause 1d of the EULA)
• to share data generated with ORCA with third parties for purposes other than academic purposes.
• to modify, translate, reverse engineer, decompile or disassemble ORCA or duplicate, transfer, modify it or derive works from it outside the scope of the EULA

How should the program be cited?

The use of ORCA should be cited as per clause 5 of the EULA.

Note that any patent that is filed for as a result of using ORCA must be notified to the Max Planck Institute.

Set up procedure

Please load the appropriate modulefile:

module load apps/binapps/orca/4.0.1
module load apps/binapps/orca/4.0.0   
module load apps/binapps/orca/3.0.3
module load apps/binapps/orca/3.0.2
module load apps/binapps/orca/3.0.0
module load apps/binapps/orca/2.9.1
module load apps/binapps/orca/2.8.0.2

Note: this loads an mpi module required to run ORCA in parallel, therefore unloading the ORCA module will also unload this mpi module.

Running the application

ORCA must be run in batch only.

Serial batch job submission

• Make sure you have the module loaded.
• Create or upload an input file to your working directory. In the example below we have called this file my.orca.inp.
• Write a submission script, for example:

  #!/bin/bash
  ## Use the current directory as the working directory - input and output files are here
  #$ -cwd
  ## Inherit the user environment from the login node
  #$ -V
  
  $ORCA_HOME/orca my.orca.inp > out.txt
  

• Submit with: qsub scriptname

Parallel batch job submission

• Make sure you have the module loaded.
• Create or upload an input file to your working directory. In the example below we have called this file my.orca.inp.
• Write a submission script, for example:

  #!/bin/bash
  #$ -cwd
  #$ -V
  #$ -pe smp.pe 4
  
  $ORCA_HOME/orca my.orca.inp > out.txt
  

• Your input file needs one of the following lines at the top of it (including the !) to tell it how many cores to use:

  ! PAL4
  

  or

  %pal nprocs 4
  

• The number you specify after PAL or %pal nprocsmust match that on the #$ -pe line in your submission script to avoid scheduling issues.
• The maximum number of cores that ORCA can use if using the ! PALn keyword is 8 because only ! PAL2 to ! PAL8 keywords are supported.
• The maximum number of cores that ORCA can use if using the %pal nprocs is 24
• smp.pe must be used pe for parallel ORCA jobs.
• The input file must be suffixed .inp
• To submit the job: qsub scriptname
• Note: MRCI has not been parallelized so must be run as a serial job.

Further info

Manual

The manual is available on the CSF and can be read using evince

• 4.0.0

  evince $ORCA_HOME/manual/OrcaManual4.0.0.pdf
  

• 3.0.3

  evince $ORCA_HOME/manual/OrcaManual3.0.3.pdf
  

• 3.0.2

  evince $ORCA_HOME/manual/OrcaManual3.0.2.pdf
  

• 3.0.0

  evince $ORCA_HOME/manual/OrcaManual3.0.pdf
  

• 2.9.1

  evince $ORCA_HOME/manual/OrcaManual2.9.pdf
  

• 2.8.0.2

  evince $ORCA_HOME/manual/OrcaManual_2_8_0.final.pdf
  

Examples

evince $ORCA_HOME/manual/ORCA-example-installation.pdf

ORCA Website

The ORCA website