diff --git a/src/Hartree_Fock/Roothaan_Hall_SCF.irp.f b/src/Hartree_Fock/Roothaan_Hall_SCF.irp.f index c66c8985..0e5f3b47 100644 --- a/src/Hartree_Fock/Roothaan_Hall_SCF.irp.f +++ b/src/Hartree_Fock/Roothaan_Hall_SCF.irp.f @@ -103,12 +103,12 @@ END_DOC do while (Delta_Energy_SCF > 0.d0) mo_coef(1:ao_num,1:mo_tot_num) = mo_coef_save TOUCH mo_coef - level_shift = level_shift + 0.1d0 + level_shift = level_shift + 1.0d0 mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_tot_num) TOUCH mo_coef level_shift Delta_Energy_SCF = HF_energy - energy_SCF_previous energy_SCF = HF_energy - if (level_shift-level_shift_save > 1.d0) exit + if (level_shift-level_shift_save > 20.d0) exit dim_DIIS=0 enddo level_shift = level_shift_save