diff --git a/src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f b/src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f index 9b7b9f5a..9a883ece 100644 --- a/src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f +++ b/src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f @@ -10,6 +10,7 @@ read_wf = .True. touch read_wf touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid + call print_energy_and_mos call save_tc_natorb end diff --git a/src/tc_bi_ortho/tc_natorb.irp.f b/src/tc_bi_ortho/tc_natorb.irp.f index 0e012b18..4144fcad 100644 --- a/src/tc_bi_ortho/tc_natorb.irp.f +++ b/src/tc_bi_ortho/tc_natorb.irp.f @@ -18,7 +18,7 @@ fock_diag(i) = fock_matrix_tc_mo_tot(i,i) write(*,'(100(F16.10,X))')-dm_tmp(:,i) enddo - thr_deg = thr_degen_tc + thr_deg = 1.d-3 call diag_mat_per_fock_degen(fock_diag,dm_tmp,mo_num,thr_deg,& natorb_tc_leigvec_mo,natorb_tc_reigvec_mo,& natorb_tc_eigval)