From a572256872f85e14828b69a425061f6fc38a95c6 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 15 Jul 2019 23:06:17 -0400 Subject: [PATCH 1/2] Added frequency scaling factors to Arkane Calculated using Truhlar's method --- arkane/statmech.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/arkane/statmech.py b/arkane/statmech.py index 0d2f8a0a44..0b00824698 100644 --- a/arkane/statmech.py +++ b/arkane/statmech.py @@ -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' From 5be49c29d6094335eeb4b5c2c8a1c38c1a24d821 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 15 Jul 2019 23:06:41 -0400 Subject: [PATCH 2/2] Minor: Typo fix in Arkane statmech --- arkane/statmech.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arkane/statmech.py b/arkane/statmech.py index 0b00824698..df20ed9812 100644 --- a/arkane/statmech.py +++ b/arkane/statmech.py @@ -1056,7 +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]: