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f! mp
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alongd committed Aug 1, 2024
1 parent 287215e commit 6406019
Showing 1 changed file with 5 additions and 4 deletions.
9 changes: 5 additions & 4 deletions arc/job/adapters/molpro.py
Original file line number Diff line number Diff line change
@@ -256,10 +256,11 @@ def write_input_file(self) -> None:
methods = self.level.method.split('_')
input_dict['method'] = ''
for method in methods:
input_dict['method'] += f"""{{
{method.lower()};
{'maxit,1000; ' if 'mp2' not in method.lower() else ''}wf,spin={input_dict['spin']},charge={input_dict['charge']};}}
"""
input_dict['method'] += '\n\n{' + method.lower() + ';\n'
if 'mp2' not in method.lower():
input_dict['method'] += ' maxit,1000;\n'
input_dict['method'] += f' wf,spin={input_dict["spin"]},charge={input_dict["charge"]};' + '}'
# input_dict['method'] += ';'
else:
input_dict['method'] = f"""{{casscf;
maxit,1000;

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