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UV/Vis Spectra simulator

By Baudilio Tejerina

Northwestern University

Molecular electronic spectra

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Archive Version 1.0
Published on 15 Apr 2008, unpublished on 14 May 2008
Latest version: 1.5.3. All versions

doi:10.4231/D3S17SS1K cite this

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Abstract

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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