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viewORCA: A Program for Viewing ORCA Calculations

This program is designed to allow the user to view ORCA calculations. Currently, viewORCA allows the user to view:

  • Geometric Optimisation Calculations: View the local optimisation of an ORCA calculation, along with associated energy profile of the optimisation.
  • SCAN Calculations: View the geometrically converged states of the images of a SCAN calculation, along with associated energy profile of the SCAN calculation.
  • Nudged Elastic Band (NEB) Calculations: View the last NEB profile, along with the energy profile of the NEB calculation.
  • Intrinsic Reaction Coordinate (IRC) Calculations: View the last NEB profile, along with the energy profile of the NEB calculation.

ORCA

I have written this procedure for:

  • ORCA 6.1.0 and 6.0.0
  • ORCA 5.0.4 and 5.0.3

This method should be valid for future versions of ORCA, but just in case any problems occur it may be due to ORCA version issues.

Installing the viewORCA Program

See Installation: Setting Up the viewORCA Program and Pre-Requisites Packages for more information.

  • Note that you can install the viewORCA program through pip3 and conda.

Instructions for using viewORCA

This program is fundamental to the Procedure for Investigating Reaction Mechanisms in ORCA tutorial. Click on this tutorial to see how viewORCA can be used to view ORCA calculations.

Examples for using viewORCA

Examples of the various modules as used for visualising the various ORCA calculation types can be found in the Examples folder in Github.

Questions and Feedback

If you have any questions about using viewORCA, or would like to provide feedback, click on the Issues page here, then click on the New issue button, and write you question/give you feedback.

Any feedback would be amazing and appreciated!

Thanks!

Acknowledgements

The viewORCA neb_snap module is an adaptation of neb_snapshots.py by Vilhjálmur Ásgeirsson and Benedikt Orri Birgirsson of the Universiy of Iceland.