Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Added two frequency scaling factors to Arkane #1653

Merged
merged 2 commits into from
Jul 16, 2019
Merged

Added two frequency scaling factors to Arkane #1653

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
a572256
Added frequency scaling factors to Arkane
alongd Jul 16, 2019
5be49c2
Minor: Typo fix in Arkane statmech
alongd Jul 16, 2019
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
4 changes: 3 additions & 1 deletion arkane/statmech.py
View file
Open in desktop
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