Tuning against Be

m-a-d-n-e-s-s · Oct 24, 2023 · 0d14505 · 0d14505
1 parent 438949d
commit 0d14505
Showing 1 changed file with 2 additions and 2 deletions.
diff --git 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)));