Support for D3(op) damping scheme

dftd3 / simple-dftd3

reimplementation of the DFT-D3 program

https://dftd3.readthedocs.io

GNU Lesser General Public License v3.0

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Closed awvwgk closed 2 years ago

awvwgk commented 2 years ago

Add support for optimized power damping scheme as proposed in https://pubs.acs.org/doi/10.1021/acs.jctc.7b00176.

Potential issues

only twelve functionals are parametrized
for four of the functionals the power parameter is 6 and the damping equivalent with rational damping