diff --git a/arkane/commonTest.py b/arkane/commonTest.py index 9be8eed186b..e0de0224927 100644 --- 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 index c1c8302a007..7acba73ea15 100644 --- 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 index 71d217d19ee..0191272ca93 100644 --- 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 index e12c17bfa39..5a4905a9cf4 100644 --- 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 index b48c8073028..5506b01fc2c 100644 --- 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'))