diff --git a/src/ao_basis/aos_in_r.irp.f b/src/ao_basis/aos_in_r.irp.f index 7d400222..7fcb980a 100644 --- a/src/ao_basis/aos_in_r.irp.f +++ b/src/ao_basis/aos_in_r.irp.f @@ -163,6 +163,8 @@ subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array) accu_2 = 0.d0 do l = 1,ao_prim_num(k) beta = ao_expo_ordered_transp_per_nucl(l,j,i) + contrib = 0.d0 + if(beta*r2.gt.50.d0)cycle contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2) accu_1 += contrib accu_2 += contrib * beta