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 x_residual((int(m))); Tensor density_residuals((int(m)));