From 03bb4cd32e2b21d38b5e8fc784ef47f61d412d2c Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 15:19:15 +0200 Subject: [PATCH] Removed a bugged functional --- src/tcutility/data/available_functionals.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tcutility/data/available_functionals.txt b/src/tcutility/data/available_functionals.txt index 8b146c40..77a0ace3 100644 --- a/src/tcutility/data/available_functionals.txt +++ b/src/tcutility/data/available_functionals.txt @@ -184,7 +184,7 @@ DoubleHybrid - B2GPPLYP-D3(BJ) - B2KPLYP-D3(BJ) - B2NCPLYP-D3(BJ) -- mPW2PLYP-D3(BJ), 'GRIMME3 BJDAMP PAR1=0.400 PAR2=03065 PAR3=0.9147 PAR4=5.057' +# - mPW2PLYP-D3(BJ), 'GRIMME3 BJDAMP PAR1=0.400 PAR2=03065 PAR3=0.9147 PAR4=5.057' - mPW2NCPLYP-D3(BJ), 'GRIMME3 BJDAMP PAR1=0.385 PAR2=-0.493 PAR3=0.0 PAR4=9.529' - mPW2KPLYP-D3(BJ), 'GRIMME3 BJDAMP PAR1=0.490 PAR2=0.306 PAR3=0.915 PAR4=5.057' - DH-BLYP-D3(BJ), 'GRIMME3 BJDAMP PAR1=0.488 PAR2=0.306 PAR3=0.915 PAR4=5.057'