Difference in requesting LC-PBE0 and LC-wPBEh functionals?


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Hi,

I see your confusion. For the LC-PBE0 (or CAM-PBE0), The xcampbe96 functional is the LC or CAM modified short-range DFT (PBE exchange). We actually scale this by (1-alpha-beta*erf) in the code so that the total amount of exchange in the short and long-range are 1.0

We do the LC-wPBEh functional a bit differently. The scale factor is directly used from the first line.

Best,
-Niri

niri.govind@pnl.gov