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UV/Vis Spectra simulator

By Baudilio Tejerina

Northwestern University

This tool computes molecular electronic spectra.

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Version 1.5.4 - published on 05 Sep 2014

doi:10.4231/D3GH9B964 cite this

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Abstract

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

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

Credits

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. ORCA binaries for a variety of platforms are available free of charge to academic users.

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 multi-reference correlated ab initio methods. It can also treat environmental and relativistic effects.

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

References

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," http://nanohub.org/resources/uvspec. (DOI: 10.4231/D3GH9B964).

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