diff --git a/src/functionals/aliases.cpp b/src/functionals/aliases.cpp index a080857..18987ae 100644 --- a/src/functionals/aliases.cpp +++ b/src/functionals/aliases.cpp @@ -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}, @@ -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},