From 06fdbe76ff92272def1440fa39164d2f9a5da846 Mon Sep 17 00:00:00 2001
From: panxl <panxl@users.noreply.github.com>
Date: Thu, 29 Feb 2024 13:21:57 -0600
Subject: [PATCH] Update Q-Chem interface

---
 qmhub/qmtools/qchem.py           | 2 +-
 qmhub/qmtools/templates/qchem.py | 1 -
 2 files changed, 1 insertion(+), 2 deletions(-)

diff --git a/qmhub/qmtools/qchem.py b/qmhub/qmtools/qchem.py
index c21705c..ad0b5e2 100644
--- 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
index c338240..14aca79 100644
--- 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