From 52ff75262ca8600725a816cb531991ddb3c224f1 Mon Sep 17 00:00:00 2001 From: Lilachn91 Date: Tue, 10 Mar 2026 16:21:45 +0200 Subject: [PATCH 1/2] Added freq SF for various LoTs with SMD and DMSO Recalculated 'wb97xd/aug-cc-pvtz', gas --- data/freq_scale_factors.yml | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/data/freq_scale_factors.yml b/data/freq_scale_factors.yml index 9d26adeb7b..c42972d224 100644 --- a/data/freq_scale_factors.yml +++ b/data/freq_scale_factors.yml @@ -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] @@ -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] From bf4b963b6011be0f8b780fd586c651672a5af5a3 Mon Sep 17 00:00:00 2001 From: Lilachn91 Date: Wed, 11 Mar 2026 13:42:07 +0200 Subject: [PATCH 2/2] Report in the log file which freq SF was used and what is its source. --- arc/main.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/arc/main.py b/arc/main.py index e8c68a8057..7c302a9892 100644 --- a/arc/main.py +++ b/arc/main.py @@ -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 @@ -883,6 +885,7 @@ 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") @@ -890,8 +893,14 @@ def check_freq_scaling_factor(self): 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): """