Remove frequencyScaleFactor lines in Arkane examples that are ignored

ReactionMechanismGenerator · Jul 18, 2019 · ae5576f · ae5576f
1 parent 2a4bef9
commit ae5576f
Show file tree

Hide file tree

Showing 5 changed files with 5 additions and 7 deletions.
diff --git a/arkane/commonTest.py b/arkane/commonTest.py
@@ -358,7 +358,7 @@ def test_create_and_load_yaml(self):
         self.assertEqual(arkane_spc.smiles, 'CC')
         self.assertTrue('8 H u0 p0 c0 {2,S}' in arkane_spc.adjacency_list)
         self.assertEqual(arkane_spc.label, 'C2H6')
-        self.assertEqual(arkane_spc.frequency_scale_factor, 1.00386)  # checks float conversion
+        self.assertEqual(arkane_spc.frequency_scale_factor, 0.99*1.014)  # checks float conversion
         self.assertFalse(arkane_spc.use_bond_corrections)
         self.assertAlmostEqual(arkane_spc.conformer.modes[2].frequencies.value_si[0], 830.38202, 4)  # HarmonicOsc.
         self.assertIsInstance(arkane_spc.energy_transfer_model, SingleExponentialDown)

diff --git a/examples/arkane/reactions/23dimethylpropoxy/dimetpropoxy.py b/examples/arkane/reactions/23dimethylpropoxy/dimetpropoxy.py
@@ -16,8 +16,6 @@
 geometry = Log('dimetpropoxy.out')
 frequencies = Log('dimetpropoxy.out')
 
-frequencyScaleFactor = 0.983
-
 """pivot are the two atoms that are attached to the rotor                                                                                      
 top contains the atoms that are being rotated including one of the atoms from pivots                                                           
 symmetry is the symmetry number of the scan                                                                                                    

diff --git a/examples/arkane/reactions/23dimethylpropoxy/dimetpropoxy_betasci.py b/examples/arkane/reactions/23dimethylpropoxy/dimetpropoxy_betasci.py
@@ -16,8 +16,6 @@
 geometry = Log('dimetpropoxy_betasci.out')
 frequencies = Log('dimetpropoxy_betasci.out')
 
-frequencyScaleFactor = 0.983
-
 """pivot are the two atoms that are attached to the rotor                                                                                      
 top contains the atoms that are being rotated including one of the atoms from pivots                                                           
 symmetry is the symmetry number of the scan                                                                                                    

diff --git a/examples/arkane/species/C2H6/C2H6.py b/examples/arkane/species/C2H6/C2H6.py
@@ -23,8 +23,6 @@
 
 frequencies = Log('ethane_cbsqb3.log')
 
-frequencyScaleFactor = 0.99
-
 """pivot are the two atoms that are attached to the rotor
 top contains the atoms that are being rotated including one of the atoms from pivots
 symmetry is the symmetry number of the scan

diff --git a/examples/arkane/species/C2H6/input.py b/examples/arkane/species/C2H6/input.py
@@ -11,6 +11,10 @@
 useHinderedRotors = True
 useBondCorrections = False
 author = 'I.B. Modeling'
+# Example of how to manually set the frequencyScaleFactor
+# Factor of 0.99 for CBS-QB3 ZPE scaling (dx.doi.org/10.1063/1.477924)
+# Factor of 1.014 for converting between ZPE and frequency scaling factors (dx.doi.org/10.1021/ct100326h)
+frequencyScaleFactor = 0.99*1.014
 
 species('C2H6', 'C2H6.py',
         structure=SMILES('CC'))