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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Regular
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| 10:45:22 AM PDT - Tue, May 1st 2012 |
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This is what you need to use to reproduce the B3P86 energies reported in two papers reported below
XC vwn_1_rpa perdew86 nonlocal 0.81 HFexch 0.20 slater 0.80 becke88 nonlocal 0.72
http://dx.doi.org/10.1016/0009-2614(96)00480-0
http://www.springerlink.com/content/7519420454541l6w
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Edited On 10:45:42 AM PDT - Tue, May 1st 2012 by Edoapra
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