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ab initio simulations with ORCA
ab initio and density functional theory calculations dedicated to molecular systems
Launch Tool
Archive Version 1.3.2
Published on 14 Nov 2016
Latest version: 1.3.3. All versions
doi:10.4231/D3VT1GR06 cite this
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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.
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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
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Please refer to this webpage for information about the simulation engine.