ab initio simulations with ORCA

By nicolas onofrio1; Alejandro Strachan1

1. Purdue University

ab initio and density functional theory calculations dedicated to molecular systems

Launch Tool

This tool version is unpublished and cannot be run. If you would like to have this version staged, you can put a request through HUB Support.

Archive Version 1.3
Published on 23 Sep 2015 All versions

doi:10.4231/D3RN30845 cite this

This tool is closed source.

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Tools

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Abstract

The ORCA tool allows the user to perform ab initio simulations on molecular systems. The levels of theory range from post-Hartree-Fock methods to density functional theory including various functional and basis sets. The tool allows geometry optimizations with or without constrains, normal modes analysis and automatic ionization energy calculation.

Powered by

ORCA an ab initio, DFT and semiempirical SCF-MO package from Max-Planck-Institute for Chemical Energy Conversion, Germany.

Credits

  • Graphical Interface: Nicolas Onofrio, Usama Kamran, David Guzman and Alejandro Strachan
  • Simulation Engine: Frank Neese, Department Molecular Theory and Spectroscopy, Max-Planck-Institute for Chemical Energy Conversion, Germany

References

Neese, F. (2012) The ORCA program system, Wiley Interdiscip. Rev.: Comput. Mol. Sci., 2, 73-78

Cite this work

Researchers should cite this work as follows:

  • Please refer to this webpage for information about the simulation engine.

  • nicolas onofrio, Alejandro Strachan (2018), "ab initio simulations with ORCA," https://nanohub.org/resources/orcatool. (DOI: 10.4231/D3RN30845).

    BibTex | EndNote

Tags

  1. ab initio
  2. chemistry
  3. computational chemistry
  4. computational materials science
  5. computational science/engineering
  6. density functional theory (DFT)
  7. electronic correlation
  8. electronic structure
  9. Hartree-Fock method
  10. hybridization
  11. many-body perturbation
  12. materials science
  13. nanoelectronics
  14. NCN Group - Chemistry
  15. NCN Group - Materials Science
  16. normal mode analysis
  17. ORCA
  18. quantum chemistry