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Quote:Niri Jul 18th 10:22 amHi Zilong,
I am not sure I completely understand your entire question. I'll try to answer it as clearly as possible.
>>if I want use wPBE as DFT part and set omega=0.160 bohr-1, alpha=0.2, beta=0.7, which following definition is correct?
You could try the following:
xc xwpbe 1.0 cpbe96 1.0 hfexch 1.00
cam 0.160 cam_alpha 0.20 cam_beta 0.70
Here, the long-range aymptotic behavior of the HF term would be 0.9 * HF. If you want to use a different coefficient for the xwpbe, then you can change the 1.0 next to it to the appropriate value.
>>I do not fully understand the meaning of the number, such as in (xwpbe 0.8) or (xwpbe 0.7 xpbe96 0.1)
The 0.8, 0.7 etc above correspond to the mixing coefficient of the exchange or correlation part of the functional
Hope this helps.
Best,
-Niri
niri.govind@pnnl.gov
Hi Niri,
How do one incorporate the long-range DFT exchange fraction i.e., $(1- \alpha - \beta)$ in the above input. It is zero when \alpha+\beta=1. Do we have to set this value as well in the input or the code will pick up the alpha, beta values for this term?
Thank you,
Chandra
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