diff --git a/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f b/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f index 7a9bb4d1..d1706330 100644 --- a/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f +++ b/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f @@ -102,7 +102,7 @@ END_DOC MO_coef = eigenvectors_Fock_matrix_MO TOUCH MO_coef level_shift Delta_Energy_SCF = HF_energy - energy_SCF_previous - if (level_shift > 0.6d0) exit + if (level_shift-level_shift_save > 0.5d0) exit enddo level_shift = level_shift_save SOFT_TOUCH level_shift @@ -235,7 +235,7 @@ END_DOC stop 'bug in DIIS' endif - if (rcond > 1.d-14) then + if (rcond > 1.d-10) then ! Compute extrapolated Fock matrix