diff --git a/src/opt/optinfo.h b/src/opt/optinfo.h index b36480580..c2378a5df 100644 --- a/src/opt/optinfo.h +++ b/src/opt/optinfo.h @@ -215,7 +215,7 @@ class OptInfo : public GradInfo { if (opttype_->is_mep()) { // parameters for MEP calculations (Gonzalez, Schlegel) mep_direction_ = idat->get("mep_direction", 1); - if (hess_approx_) + if (hess_approx_ && mep_direction_ != 0) throw std::runtime_error("MEP calculation should be started with Hessian eigenvectors"); } else { // initialize the values