From 416463e58dc8b13995095205a9ebf4e150ebfb84 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Fri, 21 Oct 2022 23:46:05 +0200 Subject: [PATCH] Fix B3LYP functional, which is supposed to use VWN(RPA) not VWN5. --- src/functionals/aliases.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/functionals/aliases.cpp b/src/functionals/aliases.cpp index a0808574..18987ae3 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},