Inter-electronic distances and many centered STOs. This is not a finished GPLproject. Presently it offers an IPython 2.7 notebook using pure Python mpmath to evaluate diatomic exchange integrals based on analytic formula for beta=0, alpha1=alpha2. Uncomment examples at bottom of script to run program.
Features
- Ipython notebook, more pages and languages to come,
License
GNU General Public License version 2.0 (GPLv2)Follow r12STOmolecular
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