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UV/Vis Spectra simulator

By Baudilio Tejerina

Northwestern University

Molecular electronic spectra

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This tool version is unpublished and cannot be run. If you would like to have this version staged, you can put a request through HUB Support.

Archive Version 1.0
Published on 15 Apr 2008, unpublished on 14 May 2008
Latest version: 1.5.4. All versions

doi:10.4231/D3S17SS1K cite this

This tool is closed source.



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UVSpec uses the SCF-MO package ORCA to calculate the molecular electronic structure. The excited states are calculated via CI-singles (CIS) with the semiempirical Hamiltonian ZINDO. The numerical data (MO and Absorption spectrum) are displayed graphically.

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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.

Cite this work

Researchers should cite this work as follows:

  • Baudilio Tejerina (2014), "UV/Vis Spectra simulator," (DOI: 10.4231/D3S17SS1K).

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Tags, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.