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('_')