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.

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

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).

  BibTex | EndNote

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