From 2b9743a6f7aed2ab94bd8bc226b1ec48b4d5afd1 Mon Sep 17 00:00:00 2001
From: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date: Tue, 24 Oct 2023 19:33:01 -0400
Subject: [PATCH] fix the number

---
 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 2d5879a8f55..77ec74e6ad6 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{0.618};
-    const double b_pow{-.069};
+    const double a_pow{0.6201};
+    const double b_pow{.10273};
     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)));