Monday, 3 September 2007

Python code for Huckel theory calculations

Over at Chemical Quantum Images, Felix has posted Python code that will read a file containing a molecular structure and calculate the molecular orbitals using Huckel theory. The code uses the OpenBabel Python module to read the structure, and NumPy, the Python extension for numerical computing, to do the heavy lifting (to diagonalise a matrix).

Now, if I only understood the theory...:-)

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