diff --git a/src/ao_basis/aos_in_r.irp.f b/src/ao_basis/aos_in_r.irp.f index 29e52169..7d400222 100644 --- a/src/ao_basis/aos_in_r.irp.f +++ b/src/ao_basis/aos_in_r.irp.f @@ -97,6 +97,7 @@ subroutine give_all_aos_at_r(r,aos_array) dz2 = dz**power_ao(3) do l = 1,ao_prim_num(k) beta = ao_expo_ordered_transp_per_nucl(l,j,i) + if(dabs(beta*r2).gt.40.d0)cycle aos_array(k)+= ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2) enddo aos_array(k) = aos_array(k) * dx2 * dy2 * dz2