ICON-EDiT

An Extended Hückel Molecular Orbital and Oscillator Strength Calculation Package

Copyright © 1997, by G. Calzaferri

The programs are free software; you can redistribute and/or modify them under the terms of the GNU General Public License as published by the Free Software Foundation (version 2 of the license).

An updated 32-bit version of the program package is available in binary form. It requires Windows NT 4.0. Click here to download the zip-file. Advanced users may be interested in q-tools.zip. The sources of INPUTC, ICONC, EDiT and GOP are either available as sources.zip or as sources.tar.gz.

For comparison you may want to download a few examples (examples.zip, examples.tar.gz).

If you need more information about ICON-EDiT, please take a look at the short manual. A detailed and updated manual (postscript) can be downloaded as manual.zip or manual.tar.gz. Suggestions concerning this site or the program package may be mailed to Stephan Glaus.

References

• Glaus, S.; Calzaferri, G.
  Silver Chloride Clusters and Surface States
  J. Phys. Chem. B 1999, 103, 5622 (abstract) (full text - pdf)

• Brühwiler, D.; Gfeller, N.; Calzaferri, G.
  Resorufin in the Channels of Zeolite L
  J. Phys. Chem. B 1998, 102, 2923 (abstract) (full text - pdf)

• Seifert, R.; Kunzmann, A.; Calzaferri, G.
  The yellow colour of silver-containing zeolite A
  Angew. Chemie 1998, 110, 1603 (abstract)

• Rytz, R.; Calzaferri G.
  Electronic Transition Oscillator Strengths in Solids: An Extended Hückel Tight-Binding Approach
  J. Phys. Chem. B 1997, 101, 5664

• Calzaferri, G.; Rytz, R.
  The Band Structure of Diamond
  J. Phys. Chem. 1996, 100, 11122

• Brändle, M.; Calzaferri, G.; Lanz, M.
  Size Quantization and Surface States of Molybdenum Sulfide Clusters: A Molecular Orbital Approach
  Chem. Phys. 1995, 201, 141

• Calzaferri, G.; Marcolli, C.
  Molecular Geometries by the Extended-Hückel Molecular Orbital Method: A Comment
  J. Phys. Chem. 1995, 99, 3895

• Calzaferri, G.; Rytz, R.
  Electronic Transition Oscillator Strength by the Extended-Hückel Molecular Orbital Method
  J. Phys. Chem. 1995, 12141

• Brändle M.; Calzaferri. G.
  Molecular Geometries by the Extended Hückel Molecular Orbital Method II: Hydrocarbons and Organic Molecules containing O, N and S
  Helv. Chim. Acta 1993, 76, 924

• Brändle, M.; Calzaferri, G.
  Molecular Geometries by the Extended Hückel Molecular Orbital Method III: Band Structure Calculation
  Helv. Chim. Acta 1993, 76, 2350

• Bergamasco, S.; Calzaferri, G.; Hädener, K.
  First Excited States of p-(N,N-Dimethylamino)benzonitrile: A Simple Description of the Twisted Intramolecular Charge Transfer State
  J. Photochem. and Photobiol. A: Chem. 1992, 66, 327

• Amouyal, E.; Mouallem-Bahout, M.; Calzaferri, G.
  Excited States of M(II,d⁶)-4-Phenyl-Terpyridine Complexes; Electron Localization
  J. Phys. Chem. 1991, 95, 7641

• Calzaferri, G.; Hoffmann, R.
  The Symmetrical Octasilasesquioxanes X₈Si₈O₁₂: Electronic Structure and Reactivity
  J. Chem. Soc. Dalton Trans. 1991, 917

• Calzaferri, G.; Forss, L.; Kamber, I.
  Molecular Geometries by the Extended Hückel Molecular Orbital Method
  J. Phys. Chem. 1989, 93, 5366

• Calzaferri, G.
  The Instability of H₃
  Chem. Phys. Lett. 1982, 87, 443

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