ORCA: http://www.thch.uni-bonn.de/tc/orca/

The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from U. Becker, D. Ganiouchine, S. Koßmann, T. Petrenko, C. Riplinger and F. Wennmohs. The binaries of ORCA are available free of charge for academic users for a variety of platforms.

Commercial use of the package is not allowed.

ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.

Due to the user-friendly style, ORCA is considered to be a helpful tool not only for computational chemists, but also for chemists, physicists and biologists that are interested in developing the full information content of their experimental data with help of calculations.

Neese, F. ORCA, version 2.6; Institute for Physical and Theoretical Chemistry at the University of Bonn, Germany, 2008.

If you reference this work in a publication, please cite as follows:

• Tejerina, Baudilio (2008), "UV/Vis Spectra simulator," doi: 10254/nanohub-r4130.5.

  BibTex | EndNote

In addition, we would appreciate it if you would add the following acknowledgment to your publication:

• Simulation services for results presented here were provided by the Network for Computational Nanotechnology (NCN) at nanoHUB.org

1. ab initio
2. computational chemistry
3. computational electronics
4. computational materials
5. computational science/engineering
6. education
7. education/outreach
8. MO theory
9. molecular
10. molecular electronics
11. molecular orbital
12. molecular simulations
13. nanoelectronics
14. quantum
15. quantum chemistry
16. quantum mechanics
17. Schroedinger Eqn
18. scientific computing
19. Simulation
20. thermodynamics
21. virtualization
22. wavefunction