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Pull request overview
This PR extends ARC’s harmonic frequency scaling-factor database with additional solvent-phase (SMD/DMSO) entries and enhances runtime logging to report where the chosen scaling factor came from.
Changes:
- Added new frequency scaling factors to
data/freq_scale_factors.ymlfor several levels of theory, including SMD/DMSO cases and additional basis variants. - Updated
ARC.check_freq_scaling_factor()to log the scaling factor along with its source (user input, database, Truhlar’s method, or fallback).
Reviewed changes
Copilot reviewed 2 out of 2 changed files in this pull request and generated 1 comment.
| File | Description |
|---|---|
| data/freq_scale_factors.yml | Adds new scaling-factor entries (including solvent-phase variants) to the lookup database. |
| arc/main.py | Improves observability by logging the scaling factor value and its provenance. |
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| 'wb97xd/def2tzvp, software: gaussian': 0.988 # [4] | ||
| 'wb97xd/def2tzvp, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 0.991 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent | ||
| 'wb97xd3/def2-tzvp, software: qchem': 0.984 # [4] | ||
| 'wb97xd3/def2-tzvpd, solvation_method: smd, solvent: dimethylsulfoxide,software: orca': 0.993 # [4] orca 6 |
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The key string is missing a space after the comma before software: orca (...dimethylsulfoxide,software: orca). Since Level.__str__() formats this section as ..., solvent: <x>, software: <y> (comma + space), this entry will not be matched by assign_frequency_scale_factor() lookups. Add the missing space so the key exactly matches the Level string representation.
| 'wb97xd3/def2-tzvpd, solvation_method: smd, solvent: dimethylsulfoxide,software: orca': 0.993 # [4] orca 6 | |
| 'wb97xd3/def2-tzvpd, solvation_method: smd, solvent: dimethylsulfoxide, software: orca': 0.993 # [4] orca 6 |
Added calculated frequency scale factors for several levels of theory in solvent, using SMD.
Also, since for some LoTs the database includes calculated scale factors with and without solvation, arc will report in the log file where the scaling factor was taken from, and what is its value.