alpha, beta and omega in LC-wPBEh functional

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11:25:48 AM PDT - Wed, Oct 18th 2017
Hi all,

The definition of LC-wPBEh functional in nwchem is

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

If I would like to set omega(w)=0.3 alpha = 0.1 and beta = 0.7

xc xwpbe 0.90 cpbe96 1.0 hfexch 0.8
cam 0.3 cam_alpha 0.10 cam_beta 0.70

Is this the correct way to set alpha, beta and omega in LC-wPBEh functional?

Thanks
Thomas
Edited On 1:09:12 PM PDT - Wed, Oct 18th 2017 by Sthomas


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