diff --git a/arc/main.py b/arc/main.py index f10402b2a6..2629cf3cda 100644 --- a/arc/main.py +++ b/arc/main.py @@ -20,6 +20,7 @@ from distutils.spawn import find_executable from IPython.display import display +import arkane.encorr.data as data from arkane.encorr.corr import assign_frequency_scale_factor from rmgpy.reaction import Reaction from rmgpy.species import Species @@ -750,9 +751,7 @@ def determine_model_chemistry(self): logger.warning('Using model chemistry {0} based on sp level {1}.'.format( sp_level + '-f12', sp_level)) sp_level += '-f12' - if sp_level not in ['ccsd(t)-f12/cc-pvdz-f12', 'ccsd(t)-f12/cc-pvtz-f12', 'ccsd(t)-f12/cc-pvqz-f12', - 'b3lyp/cbsb7', 'b3lyp/6-311g(2d,d,p)', 'b3lyp/6-311+g(3df,2p)', 'b3lyp/6-31g(d,p)']\ - and self.use_bac: + if sp_level not in set().union(data.mbac, data.pbac) and self.use_bac: logger.info('\n\n') logger.warning('Could not determine appropriate Model Chemistry to be used in Arkane for ' 'thermochemical parameter calculations.\nNot using atom energy corrections and ' @@ -770,7 +769,8 @@ def determine_model_chemistry(self): 'mp2_rmp2_pvtz', 'mp2_rmp2_pvqz', 'ccsd-f12/cc-pvdz-f12', 'ccsd(t)-f12/cc-pvdz-f12_noscale', 'g03_pbepbe_6-311++g_d_p', 'fci/cc-pvdz', 'fci/cc-pvtz', 'fci/cc-pvqz', 'bmk/cbsb7', 'bmk/6-311g(2d,d,p)', - 'b3lyp/6-31g(d,p)', 'b3lyp/6-311+g(3df,2p)', 'MRCI+Davidson/aug-cc-pV(T+d)Z']: + 'b3lyp/6-31g(d,p)', 'b3lyp/6-311+g(3df,2p)', 'MRCI+Davidson/aug-cc-pV(T+d)Z', + 'wb97xd/def2tzvp', 'dlpno-ccsd(t)/def2-tzvp',]: logger.warning('Could not determine a Model Chemistry to be used in Arkane, ' 'NOT calculating thermodata') for spc in self.arc_species_list: