From NWChem
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| 9:02:24 AM PDT - Fri, Jul 15th 2016 |
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Dear NWchem center
May I ask some help to build exchange functional?
if I want use wPBE as DFT part and set alpha=0.2, beta=0.7
can you please help me for that?
thanks.
Best wishes,
Zilong
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Edited On 4:23:08 AM PDT - Tue, Jul 26th 2016 by Zilong
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
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Posts 190
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| 9:22:08 AM PDT - Mon, Jul 18th 2016 |
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Hi 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
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Just Got Here
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| 9:54:51 AM PDT - Mon, Jul 18th 2016 |
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| Hello, Niri, thanks so much for you message.
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Edited On 4:19:55 AM PDT - Tue, Jul 26th 2016 by Zilong
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