From 682e4a392ba828d11d377bb7d9c06fba08758379 Mon Sep 17 00:00:00 2001 From: kirk0830 <67682086+kirk0830@users.noreply.github.com> Date: Thu, 30 Oct 2025 11:58:01 +0800 Subject: [PATCH] Add: D3 zero-damping parameters for PBEsol (issue#6646) (#6660) --- .../module_hamilt_general/module_vdw/vdwd3_autoset_xcparam.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcparam.cpp b/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcparam.cpp index 69124e971b..ec2f64a37f 100644 --- a/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcparam.cpp +++ b/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcparam.cpp @@ -243,6 +243,9 @@ const std::pair> zero_data[] = { {"b97_d", {1.0, 0.892, 0.892, 0.909, 1.0, 1.0, 1.0, 14.0, 0.0}}, {"b973c", {1.0, 1.06, 1.06, 1.5, 1.0, 1.0, 1.0, 14.0, 0.0}}, {"pbe", {1.0, 1.217, 1.217, 0.722, 1.0, 1.0, 1.0, 14.0, 0.0}}, + {"pbesol", {1.0, 1.345, 1.345, 0.612, 1.0, 1.0, 1.0, 14.0, 0.0}}, + // issue#6646, d3 zero-damping support for PBEsol, + // parameters retrived from https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/zero_damping {"rpw86pbe", {1.0, 1.224, 1.224, 0.901, 1.0, 1.0, 1.0, 14.0, 0.0}}, {"b3lyp", {1.0, 1.261, 1.261, 1.703, 1.0, 1.0, 1.0, 14.0, 0.0}}, {"tpss", {1.0, 1.166, 1.166, 1.105, 1.0, 1.0, 1.0, 14.0, 0.0}},