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dftd3 / simple-dftd3

reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
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Coefficients for PW91 are not implemented #86

Closed foxtran closed 3 weeks ago

foxtran commented 3 weeks ago

The actual values for PW91 can be obtained here, Table S3: https://www.rsc.org/suppdata/c7/cp/c7cp04913g/c7cp04913g1.pdf

s6 = 1.0_wp a1 = 0.6319_wp s8 = 1.9598_wp a2 = 4.5718_wp