Scale factor smd (#834)

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.

Author: alongd

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
@@ -883,15 +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):
         """

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]