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adc-connect · Jun 3, 2021 · 1717c34 · 1717c34
1 parent 980a3c2
commit 1717c34
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Showing 2 changed files with 491 additions and 13 deletions.
diff --git a/adcc/testdata/dump_fdiff_gradient.py b/adcc/testdata/dump_fdiff_gradient.py
@@ -102,14 +102,14 @@ def main():
     }
     basissets = [
         "sto3g",
-        "ccpvdz"
+        "ccpvdz",
     ]
     methods = [
         "mp2",
         "adc1",
         "adc2",
     ]
-    molecules = ["h2o"]
+    molecules = ["h2o", "hf", "formaldehyde"]
     ret = {}
     for molecule in molecules:
         ret[molecule] = {}