From NWChem
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1:59:26 PM PST - Thu, Nov 29th 2018 |
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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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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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10:33:42 AM PST - Fri, Nov 30th 2018 |
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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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