diff --git a/vayesta/core/qemb/qemb.py b/vayesta/core/qemb/qemb.py index 1b99529f..ae7b6562 100644 --- a/vayesta/core/qemb/qemb.py +++ b/vayesta/core/qemb/qemb.py @@ -81,7 +81,7 @@ class Options(OptionsBase): # General bathtype="dmet", canonicalize=True, - occupation_tolerance=1e-8, + occupation_tolerance=1e-6, # DMET bath dmet_threshold=1e-8, # R2 bath