BICON-CEDiT

An Extended Hückel Band Structure and Oscillator Strength Calculation Package

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).

If you need more information about BICON-CEDiT, please take a look at the short overview.

A 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 containing the binaries.

The sources are available as either sources.zip or sources.tar.gz.

For a quick start you may want to download a few examples: examples.zip or examples.tar.gz.

We can make available a few k-point sets used in the numerical integration of the irreducible Brillouin zone. The first 3 columns in the k-point set files indicate k_x, k_y, and k_z. The fourth column gives the respective weights of the points. Download the k-sets as k_sets.zip or k_sets.tar.gz. If you are willing to share some of your k-sets, please mail to Stephan Glaus.

A pdf version of the manual is available as manual.pdf.
Get the Acrobat Reader (Version 3, Version 4)

References

• Rytz, R.; Calzaferri G.
  Oscillator Strengths in Solids: An Extended Hückel Tight-Binding Approach
  J. Phys. Chem. 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.; Rytz, R.
  Electronic Transition Oscillator Strength by the Extended-Hückel Molecular Orbital Method
  J. Phys. Chem. 1995, 12141

• Brändle, M.; Calzaferri, G.
  Silver Clusters in the Cages of Zeolites: A Quantum Chemical Study
  Res. Chem. Intermed. 1994, 20, 783

• 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

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

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