From 84e4086bbe8f9ed379e17125b9f5302353683ebb Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 15:19:24 +0200 Subject: [PATCH] Added parameters for PBE0-2-D4 --- 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 77a0ace3..8f8d1aec 100644 --- a/src/tcutility/data/available_functionals.txt +++ b/src/tcutility/data/available_functionals.txt @@ -198,7 +198,7 @@ DoubleHybrid - B2GPPLYP-D4 - mPW2PLYP-D4, 'GRIMME4 s6=0.750 s8=0.4579 a1=0.43 a2=5.0765' - PBE0-DH-D4, 'GRIMME4 s6=0.875 s8=0.9681 a1=0.4759 a2=5.0862' -- PBE0-2-D4 +- PBE0-2-D4, 'GRIMME4 s6=0.500 s8=0.6430 a1=0.7654 a2=5.7858' - DSD-BLYP - rev-DSD-BLYP - rev-DSD-BLYP-D4 !includesdisp