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Added two frequency scaling factors to Arkane #1653

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merged 2 commits into from
Jul 16, 2019
Merged

Added two frequency scaling factors to Arkane #1653

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a572256
Added frequency scaling factors to Arkane
alongd Jul 16, 2019
5be49c2
Minor: Typo fix in Arkane statmech
alongd Jul 16, 2019
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4 changes: 3 additions & 1 deletion arkane/statmech.py
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Original file line number Diff line number Diff line change
Expand Up @@ -960,6 +960,8 @@ def assign_frequency_scale_factor(freq_level):
'm08so/mg3s*': 0.995, # [1] Table 3, taken as 'M08-SO/MG3S'
'wb97x-d/aug-cc-pvtz': 0.988, # [3], taken as 'ωB97X-D/maug-cc-pVTZ'
'wb97xd/6-311++g(d,p)': 0.988, # [4]
'wb97xd/def2tzvp': 0.988, # [4]
'apfd/def2tzvpp': 0.992, # [4]
'mp2_rmp2_pvdz': 0.953, # [2], taken as 'MP2/cc-pVDZ'
'mp2_rmp2_pvtz': 0.950, # [2], taken as 'MP2/cc-pVTZ'
'mp2_rmp2_pvqz': 0.962, # [2], taken as 'MP2/cc-pVQZ'
Expand Down Expand Up @@ -1054,7 +1056,7 @@ def determine_rotor_symmetry(energies, label, pivots):
symmetry = 1
reason = '10% of the maximum peak criterion'
else:
# We declare this rotor as symmetric and the symmetry number in the number of peaks (and valleys)
# We declare this rotor as symmetric and the symmetry number is the number of peaks (and valleys)
symmetry = len(peaks)
reason = 'number of peaks and valleys, all within the determined resolution criteria'
if symmetry not in [1, 2, 3]:
Expand Down