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