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Published 20 hours ago • verified publisher icon dftd3

dRPA75-D3(BJ) and SCS-dRPA75-D3(BJ) from MRCC

Open foxtran opened this issue 1 year ago • 3 comments

In MRCC, there is another definition of parameters of dRPA75-D3(BJ) and SCS-dRPA75-D3(BJ)

dRPA75-D3(BJ): s6 = 0.375_wp (should be 0.3754_wp according to reference) a2 = 4.505_wp (should be 4.5048_wp according to reference)

SCS-dRPA75-D3(BJ) uses the same dispersion parameter as dRPA75-D3(BJ).

foxtran avatar Sep 23 '24 12:09 foxtran