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Scale factor smd #834

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Scale factor smd #834

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52ff752
Added freq SF for various LoTs with SMD and DMSO
Lilachn91 Mar 10, 2026
bf4b963
Report in the log file which freq SF was used and what is its source.
Lilachn91 Mar 11, 2026
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9 changes: 9 additions & 0 deletions arc/main.py
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Original file line number Diff line number Diff line change
Expand Up @@ -874,7 +874,9 @@ def check_freq_scaling_factor(self):
Check that the harmonic frequencies scaling factor is known,
otherwise, and if ``calc_freq_factor`` is set to ``True``, spawn a calculation for it using Truhlar's method.
"""
factor_source = 'user input'
if self.freq_scale_factor is None:
factor_source = 'database (ARC/data/freq_scale_factors.yml)'
# The user did not specify a scaling factor, see if Arkane has it.
freq_level = self.composite_method if self.composite_method is not None \
else self.freq_level if self.freq_level is not None else None
Expand All @@ -883,15 +885,22 @@ def check_freq_scaling_factor(self):
if self.freq_scale_factor is None:
logger.info(f'Could not determine the harmonic frequencies scaling factor for {freq_level}.')
if self.calc_freq_factor:
factor_source = "Truhlar's method"
logger.info("Calculating it using Truhlar's method.")
logger.warning("This procedure normally spawns QM jobs for various small species "
"not directly asked for by the user.\n\n")
self.freq_scale_factor = determine_scaling_factors(levels=[freq_level],
ess_settings=self.ess_settings,
init_log=False)[0]
else:
factor_source = 'fallback default'
logger.info('Not calculating it, assuming a frequencies scaling factor of 1.')
self.freq_scale_factor = 1
else:
factor_source = 'not set (no composite/frequency level provided)'

logger.info(f'Using harmonic frequencies scaling factor: {self.freq_scale_factor} '
f'(source: {factor_source}).')

def delete_leftovers(self):
"""
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10 changes: 9 additions & 1 deletion data/freq_scale_factors.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -18,6 +18,7 @@ freq_scale_factors:
'b3lyp/6-311+g(3df,2p), software: gaussian': 0.967 # [2]
'b3lyp/6-311+g(3df,2pd), software: gaussian': 0.970 # [2]
'b3lyp/cc-pvtz, software: gaussian': 0.998 # [2]
'b3lyp/jul-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 1.002 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent
'b3lyp/aug-cc-pvtz, software: gaussian': 0.999 # [2]
'b3lyp/def2tzvp, software: gaussian': 0.999 # [2]
'm062x/6-31g(d,p), software: gaussian': 0.952 # [2]
Expand All @@ -31,13 +32,20 @@ freq_scale_factors:
'm062x/def2qzvp, software: gaussian': 0.983 # [3]
'm062x/def2tzvpp, software: gaussian': 0.983 # [1] Table 3, [3]
'm08so/mg3s*, software: gaussian': 0.995 # [1] Table 3, taken as 'M08-SO/MG3S'
'm11/jul-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 0.995 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent
'b97d3/def2msvp, software: gaussian': 1.014 # [4]
'wb97xd/cc-pvtz, software: gaussian': 0.987 # [4]
'wb97xd/aug-cc-pvtz, software: gaussian': 0.988 # [3], taken as 'ωB97X-D/maug-cc-pVTZ'
'wb97xd/cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 0.991 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent
'wb97xd/apr-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 0.992 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent
'wb97xd/jul-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 0.992 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent
'wb97xd/aug-cc-pvtz, software: gaussian': 0.988 # [3], taken as 'ωB97X-D/maug-cc-pVTZ', [4] gaussian 16
'wb97xd/aug-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 0.992 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent
'wb97xd/6-311++g(d,p), software: gaussian': 0.988 # [4]
'wb97xd/def2svp, software: gaussian': 0.986 # [4]
'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
'wb97m-v/def2-tzvpd, software: qchem': 1.002 # [4]
'b2plypd3/cc-pvtz, software: gaussian': 0.993 # [4]
'b2plypd3/aug-cc-pvtz, software: gaussian': 0.995 # [4]
Expand Down
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