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Increasing opt maxcycles for fine opt #761

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Increasing opt maxcycles for fine opt #761

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3 changes: 3 additions & 0 deletions arc/job/adapters/gaussian.py
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Original file line number Diff line number Diff line change
Expand Up @@ -274,6 +274,9 @@ def write_input_file(self) -> None:
# There are no analytical 2nd derivatives (FC) for this method.
keywords = ['ts', 'noeigentest', 'maxcycles=100'] if self.is_ts else []
if self.fine:
# Check if maxcycles is already in the keywords
if 'maxcycles' not in keywords:
keywords.append(f'maxcycles={max_c}')
if self.level.method_type in ['dft', 'composite']:
# Note that the Acc2E argument is not available in Gaussian03
input_dict['fine'] = f'integral=(grid=ultrafine, {integral_algorithm})'
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