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Fix B3LYP functional, which is supposed to use VWN(RPA) not VWN5. #168

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Fix B3LYP functional, which is supposed to use VWN(RPA) not VWN5. #168

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4 changes: 2 additions & 2 deletions src/functionals/aliases.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -39,7 +39,7 @@ static struct alias_data aliases_array[XC_MAX_ALIASES] = {
{"pbe0",
"Perdew-Burke-Ernzerhof",
{{"pbex", 0.75}, {"pbec", 1.0}, {"exx", 0.25}}},
{"b3lyp",
{"b3lyp5",
"Becke-3-paramater-LYP (VWN5 form)",
{{"slaterx", 0.80},
{"beckecorrx", 0.72},
Expand All @@ -49,7 +49,7 @@ static struct alias_data aliases_array[XC_MAX_ALIASES] = {
{"m06", "M06", {{"m06c", 1.0}, {"m06x", 1.0}}},
{"m06-2x", "M06 2X", {{"m06x2c", 1.0}, {"m06x2x", 1.0}}},
{"m06L", "M06 L", {{"m06lc", 1.0}, {"m06lx", 1.0}}},
{"b3lyp-g",
{"b3lyp",
"Becke-3-paramater-LYP (VWN3 form)",
{{"slaterx", 0.80},
{"beckecorrx", 0.72},
Expand Down