From 0d145052027d9e7963b10007c91a46421f9bc79e Mon Sep 17 00:00:00 2001
From: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date: Tue, 24 Oct 2023 18:56:04 -0400
Subject: [PATCH] Tuning against Be

---
 src/apps/molresponse/FrequencyResponse.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp
index 4c0518d5c3e..db050b614f1 100644
--- a/src/apps/molresponse/FrequencyResponse.cpp
+++ b/src/apps/molresponse/FrequencyResponse.cpp
@@ -25,8 +25,8 @@ void FrequencyResponse::iterate(World &world) {
                                   r_params.dconv());//.01 .0001 .1e-5
     auto thresh = FunctionDefaults<3>::get_thresh();
     auto density_target = dconv * std::max(size_t(5.0), molecule.natom());
-    const double a_pow{0.502};
-    const double b_pow{-0.993};
+    const double a_pow{0.428};
+    const double b_pow{-1.282};
     const double x_residual_target = pow(thresh, a_pow) * pow(10, b_pow);//thresh^a*10^b
     Tensor<double> x_residual((int(m)));
     Tensor<double> density_residuals((int(m)));