Merge pull request #53 from mtzgroup/bugfix-optimization-example

mtzgroup · Nov 29, 2023 · 1f4b149 · 1f4b149
2 parents 60bcae6 + cc7f105
commit 1f4b149
Showing 1 changed file with 4 additions and 4 deletions.
diff --git a/examples/optimization.py b/examples/optimization.py
@@ -5,9 +5,9 @@
 water = Molecule(
     symbols=["O", "H", "H"],
     geometry=[
-        [0.0000, 0.00000, 0.0000],
-        [0.2774, 0.89290, 0.2544],
-        [0.6067, -0.23830, -0.7169],
+        [-0.11904094, -0.36695321, -0.21996706],
+        [1.24615604, -0.14134141, 0.99915579],
+        [-0.24300973, 1.16287522, -1.24168873],
     ],
 )
 
@@ -16,7 +16,7 @@
 prog_inp = DualProgramInput(
     molecule=water,
     calctype="optimization",
-    keywords={"maxiter": 3},
+    keywords={"maxiter": 25},
     subprogram="psi4",
     subprogram_args={"model": {"method": "b3lyp", "basis": "6-31g"}},
 )