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head/science/erd/pkg-descr
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Efficient electronic integrals in quantum chemistry, and their generalized | |||||
derivatives for object oriented implementations of electronic structure | |||||
calculations. | |||||
Based on the paper: | |||||
* http://onlinelibrary.wiley.com/doi/10.1002/jcc.21018/abstract | |||||
WWW: https://github.com/psi4/erd |