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Northwestern University Initiative for Teaching Nanoscience

By Baudilio Tejerina

Northwestern University

Analysis of molecular properties from electronic structure methods

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Version 1.0 - published on 20 Aug 2008

doi:10.4231/D3DF6K300 cite this

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    NUITNS - main window Modeling a Toroidal SWCNT using INDO method. MO diagram of the ground electronic state. Predicted absorption spectrum.

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Abstract

NUITNS reunites the electronic structure tools QC-Lab, INDO and UVSpect plus the visualization programs Molecular Structure Tracer (MolST) and Theoretical Electron Density Visualizer (TEDViz). Thanks to the fact that these programs share a common syntax in the data input -molecular geometry of the target system- NUITNS facilitates the study and analysis of the calculation.

The molecular structure, i.e., the position of the nuclei and their connecting bonds, may be calculated from the electron density which is derived from the system’s wave function. This is accessible from DFT and ab-initio calculation with QC-Lab.

The study ab-initio of molecules becomes limited by the size of the system: either the number of atoms or the number of basis function and the Hamiltonian, quickly overwhelm the computational resources making these theoretical methods technically impractical. The semiempirical methods provide an alternative to the study of large systems. In this realm, NUITNS serves two program: INDO and UVSpect.

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Researchers should cite this work as follows:

  • Baudilio Tejerina (2008), "Northwestern University Initiative for Teaching Nanoscience," http://nanohub.org/resources/nuitns. (DOI: 10.4231/D3DF6K300).

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