Reduces bath_options.occupation_tolerance to 1e-6 (#137)

BoothGroup · Sep 27, 2023 · 511ef48 · 511ef48
1 parent d6af8b5
commit 511ef48
Showing 1 changed file with 1 addition and 1 deletion.
diff --git 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