diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index e78630c2..9863634a 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -277,7 +277,7 @@ END_DOC return endif - if (rcond == 0.d-10) then + if (rcond < 1.d-14) then dim_DIIS = 0 return endif