Improve Orca Optimization and Frequency Convergence Settings#888
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Pull request overview
This PR updates ARC’s ORCA adapter defaults to improve optimization convergence behavior, align DFT grid settings between fine optimization and frequency calculations, and enhance TS optimizations with periodic Hessian recalculation. It also adds unit tests to validate the new ORCA input generation behavior.
Changes:
- Set ORCA default optimization convergence to
TightOpt(previouslyNormalOpt). - Default DFT grid selection to
defgrid3forfreq/optfreq(and forfineoptimizations), while keeping regularoptatdefgrid2. - For TS optimizations (
OptTS), addRecalc_Hess 5to the%geomblock, and add corresponding unit tests for grid/convergence/TS Hessian settings.
Reviewed changes
Copilot reviewed 3 out of 3 changed files in this pull request and generated 2 comments.
| File | Description |
|---|---|
arc/settings/settings.py |
Updates ORCA default optimization convergence (opt_convergence) to TightOpt. |
arc/job/adapters/orca.py |
Adjusts default DFT grid behavior for freq/optfreq and adds Recalc_Hess 5 for OptTS. |
arc/job/adapters/orca_test.py |
Adds unit tests covering DFT grid defaults, TightOpt presence, and TS %geom Hessian recalc settings. |
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #888 +/- ##
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- Coverage 60.59% 60.59% -0.01%
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Files 103 103
Lines 31186 31186
Branches 8128 8128
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- Hits 18898 18896 -2
+ Misses 9936 9931 -5
- Partials 2352 2359 +7
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![github-advanced-security[bot]](https://avatars.githubusercontent.com/in/57789?s=60&v=4){kind=small}
| self.add_to_args(val=""" | ||
| %geom | ||
| Calc_Hess true # calculation of the exact Hessian before the first opt step | ||
| Recalc_Hess 5 |
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Please note that this is very expensive, and sometimes leads to stability issues. We should also reconsider the earlier line, and putting it as a trash and not default.
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Enhanced frequency calculations to use defgrid3 instead of defgrid2, for consistency with the DFT grid of the fine opt job.