| 11:40:06 AM PDT - Sun, May 3rd 2020 |
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Quote:Niri Apr 24th 2:08 pmHi Chandra,
The above definition is for the traditional range-separated xc functionals, where you have short-range DFT and long-range HF.
For long-range DFT and short-range HF, as in the HSE functional, you can define it as follows, where we use the srhfexch.
HSE03:
xc xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25
cam 0.33 cam_alpha 0.0 cam_beta 1.0
HSE06:
xc xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25
cam 0.11 cam_alpha 0.0 cam_beta 1.0
Hope this helps.
Let me know if there are any issues.
Best,
-Niri
niri.govind@pnnl.gov
Hi Niri,
Thank you very much for your reply. I have tried using above inputs to incorporate long-range DFT (xcampbe96), short-range DFT (xwpbe) and short-range HF (srhexch). But, using above method I cannot use long-range HF.
Is there a way that I can use both long range HF exchange and short range HF exchange together.
Best,
Chandra
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