From 8ffa4ff1a8e33f55139b9817dd430c838fa4de14 Mon Sep 17 00:00:00 2001
From: Antoine MARIE <amarie@irsamc.ups-tlse.fr>
Date: Wed, 6 Sep 2023 11:40:26 +0200
Subject: [PATCH] fix python script for open shell

---
 PyDuck.py | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/PyDuck.py b/PyDuck.py
index 00c533a..c4453c9 100644
--- a/PyDuck.py
+++ b/PyDuck.py
@@ -50,14 +50,13 @@ f.close()
 #Definition of the molecule
 mol = gto.M(
     atom = list_pos_atom,
-    basis = input_basis
+    basis = input_basis,
+    charge = charge,
+    spin = multiplicity
 )
 
 #Fix the unit for the lengths
 mol.unit=unit
-#Fix charge and spin
-mol.charge=charge
-mol.spin=multiplicity
 #
 mol.cart = cartesian