Merge pull request #48 from kzinovjev/sander-imin6-fix

Sander imin6 fix
chemle · Feb 12, 2025 · a824ac3 · a824ac3
2 parents 6ec3f2e + 23da2ad
commit a824ac3
Showing 1 changed file with 3 additions and 0 deletions.
diff --git a/bin/orca b/bin/orca
@@ -100,6 +100,9 @@ try:
 
     if msg == "emlefin":
         print("Received notice that the EMLE calculation has finished.")
+        print("Dummy dipole for consistency with sander API when imin=6:")
+        print("Total Dipole Moment    :      0.00000       0.00000       0.00000\n")
+        print("Magnitude (a.u.)       :      0.00000")
     elif msg == "emlefail":
         print("Received notice that the EMLE calculation has failed.")
         print(f"[ERROR] {err}")