SR wPBE functional

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2:59:26 PM PST - Thu, Nov 29th 2018
Dear NWchem team, I was wondering which expression NWchem uses for the enhancement factor of SR wPBE. Do you use the expression (Eq. 27) given in JCTC 2009, 5, 754? Thank you

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5:47:17 PM PST - Thu, Nov 29th 2018
Yes, it seems to be eq 27. of doi:10.1021/ct800530u Have a look at the expression for Fxhse in https://github.com/nwchemgit/nwchem/blob/master/src/nwdft/xc/hse08fx.F

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11:33:42 AM PST - Fri, Nov 30th 2018
Quote:Edoapra Nov 29th 4:47 pm Yes, it seems to be eq 27. of doi:10.1021/ct800530u Have a look at the expression for Fxhse in https://github.com/nwchemgit/nwchem/blob/master/src/nwdft/xc/hse08fx.F Hi Edoapra, Thanks for your reply. So, I was looking at the two expressions (the Fxhse expression in the hse08fx.F file and the expression given in the aforementioned article) and they seem different. I plotted both expressions and the graphs seem quite different. Probably I am missing something, but could you have a look at it? I wanted to attach the plots but I cannot figure out how to upload them here.

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