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dftlibs / xcfun

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
https://dftlibs.org/xcfun/
Mozilla Public License 2.0
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B3LYP is wrong #167

Open susilehtola opened 1 year ago

susilehtola commented 1 year ago

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