Simple Hückel Molecular Orbital Solver
A Python package for solving simple Hückel systems.
The following parameters for a molecule are calculated:
- Eigen energies/eigen vectors
- Pi bond orders
- charge densities
- Atom-Atom polarizabilities
- Atom-Bond polarizabilities
Installation
$ python setup.py install
Unit Tests
Unit tests are run using nose (including coverage):
$ python setup.py nosetests