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


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Forum Regular
2:22:54 PM PDT - Fri, Apr 24th 2020
Hi Chandra,

For the LRC-wPBEh functional, which is defined as follows:

xc xwpbe 0.80 cpbe96 1.0 hfexch 1.00
cam 0.2 cam_alpha 0.20 cam_beta 0.80

The short-range part has 80% xwpbe and 20% (cam_alpha = 0.2) HF, while the long-range (r->infinity) is fully HF (cam_alpha + cam_beta = 1.0). The transition from short to long-range is controlled by the attenuation parameter cam.

Hope this helps.

Best,
-Niri
niri.govind@pnnl.gov