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Increasing opt maxcycles for fine opt
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Commonly, our fine opt fails due to number of steps exceeded. Whilst we may troubleshoot this after an initial failure, I believe it is best to set the maxcycles at 100 to begin with so that we increase the chance of convergence prior to troubleshooting. This can reduce our creation of opt jobs.
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calvinp0 committed Aug 11, 2024
1 parent a3f79be commit 024df1a
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3 changes: 3 additions & 0 deletions arc/job/adapters/gaussian.py
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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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