From 62da0bb18efb29c50cd078a3b61202830531e7bc Mon Sep 17 00:00:00 2001
From: Alon Grinberg Dana <alon@technion.ac.il>
Date: Sat, 7 Sep 2024 22:37:39 +0300
Subject: [PATCH] Always print NATURAL ORBITALS in Molpro

---
 arc/job/adapters/molpro.py | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/arc/job/adapters/molpro.py b/arc/job/adapters/molpro.py
index dcd6925c49..8a7fe9a47b 100644
--- a/arc/job/adapters/molpro.py
+++ b/arc/job/adapters/molpro.py
@@ -211,7 +211,6 @@ def write_input_file(self) -> None:
                     'keywords',
                     'memory',
                     'method',
-                    'orbitals',
                     'restricted',
                     ]:
             input_dict[key] = ''
@@ -226,6 +225,7 @@ def write_input_file(self) -> None:
         input_dict['shift'] = self.args['trsh']['shift'] if 'shift' in self.args['trsh'].keys() else ''
         input_dict['spin'] = self.multiplicity - 1
         input_dict['xyz'] = xyz_to_str(self.xyz)
+        input_dict['orbitals'] = '\ngprint,orbitals;\n'
 
         if not is_restricted(self):
             input_dict['restricted'] = 'u'
@@ -250,7 +250,6 @@ def write_input_file(self) -> None:
             keywords.append('ORBITAL,IGNORE_ERROR')
 
         if 'mrci' in self.level.method or 'rs2' in self.level.method:
-            input_dict['orbitals'] = '\ngprint,orbitals;\n'
             input_dict['restricted'] = ''
             if '_' in self.level.method:
                 methods = self.level.method.split('_')