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UV/Vis Spectra simulator

By Baudilio Tejerina

Northwestern University

This tool computes molecular electronic spectra.

Launch Tool

This tool version is unpublished and cannot be run.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 1.5.3
Published on 16 Nov 2009
Latest version: 1.5.4. All versions

doi:10.4231/D32R3NW8V cite this

This tool is closed source.

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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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