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pyqint
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
https://pyqint.imc-tue.nl
GNU General Public License v3.0
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#23
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ifilot
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11 months ago
ifilot
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11 months ago
Adding forces and geometry optimization
Adding Foster-Boys orbital localization procedure
Adding COHP procedure
Created Blender rendering functionality