Package to calculate the molecular orbitals with the extended huckel method
Project description
README 0.1
Package to calculate the molecular orbitals with the extended huckel method
Installation instructions
- Requirements
- Python 2.7/3.4 or higher
- Numpy
- PyYaml
- Scipy
-
Download the source code and place it in the installation directory
-
Run setup.py script to install python setup.py install --user
Contact info
Electronic Structure & Symmetry group. Department of Materials Science and Physical Chemistry. Institut de Química Teòrica i Computacional (IQTC-UB) University of Barcelona
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