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psi4 / psi4numpy

Combining Psi4 and Numpy for education and development.
BSD 3-Clause "New" or "Revised" License
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Add Restrained Electrostatic Potential reference implementation. #50

Closed alenaizan closed 6 years ago

alenaizan commented 6 years ago

Description

Reference implementation for the calculation of restrained electrostatic potential (RESP) charges.