ab initio simulations with ORCA

By nicolas onofrio1, Alejandro Strachan1

1. Purdue University

ab initio and density functional theory calculations dedicated to molecular systems

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Version 1.3.3 - published on 22 Jan 2018

doi:10.4231/D32R3P00R cite this

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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.

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


  • 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


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/D32R3P00R).

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