Update Q-Chem interface

panxl · Feb 29, 2024 · 06fdbe7 · 06fdbe7
1 parent 74acc97
commit 06fdbe7
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Showing 2 changed files with 1 addition and 2 deletions.
diff --git a/qmhub/qmtools/qchem.py b/qmhub/qmtools/qchem.py
@@ -90,7 +90,7 @@ def _get_mm_esp(self, qm_cache=None, output=None):
         if qm_cache is not None:
             qm_cache.update_cache()
 
-        output = output or ("save/5001.0", "save/5002.0")
+        output = output or ("save/1521.0", "save/329.0")
 
         mm_esp = np.zeros((4, len(self.mm_charges)))
 

diff --git a/qmhub/qmtools/templates/qchem.py b/qmhub/qmtools/templates/qchem.py
@@ -5,7 +5,6 @@
 $$rem
 ${options}\
 qm_mm true
-!igdefield 1
 symmetry off
 sym_ignore true
 print_input false