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B3LYP is wrong #167

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susilehtola opened this issue Oct 21, 2022 · 0 comments · May be fixed by #168
Open

B3LYP is wrong #167

susilehtola opened this issue Oct 21, 2022 · 0 comments · May be fixed by #168

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@susilehtola
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The B3LYP functional functional is wrong in XCFun. The functional uses VWN(RPA) not VWN5.
https://doi.org/10.1016/S0009-2614(97)00207-8
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Fix B3LYP functional, which is supposed to use VWN(RPA) not VWN5. susilehtola/xcfun
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@susilehtola