from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'LithiumHydride' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 6 active_num = 6 geometry = get_geometry('NIST_3D_sdf/lithium_hydride.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'Dimethylamine' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 22 active_num = 22 geometry = get_geometry('NIST_3D_sdf/dimethylamine.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'Hydroxide' multiplicity = 1 charge = -1 description = 'NIST' occupied_num = 6 active_num = 6 geometry = get_geometry('NIST_3D_sdf/hydroxide.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'SodiumHydroxide' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 15 active_num = 15 geometry = get_geometry('NIST_3D_sdf/sodium_hydroxide.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'Methanal' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 12 active_num = 12 geometry = get_geometry('NIST_3D_sdf/methanal.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'BerylliumHydride' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 7 active_num = 7 geometry = get_geometry('NIST_3D_sdf/beryllium_hydride.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'Cl2' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 18 active_num = 18 geometry = get_geometry('NIST_3D_sdf/Cl2.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'NitrogenDioxide' multiplicity = 2 charge = 0 description = 'NIST' occupied_num = 15 active_num = 15 geometry = get_geometry('NIST_3D_sdf/nitrogen_dioxide.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'MagnesiumDihydride' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 11 active_num = 11 geometry = get_geometry('NIST_3D_sdf/magnesium_dihydride.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'EthanoicAcid' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 24 active_num = 24 geometry = get_geometry('NIST_3D_sdf/ethanoic_acid.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'Propene' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 21 active_num = 21 geometry = get_geometry('NIST_3D_sdf/propene.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'HNO3' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 21 active_num = 21 geometry = get_geometry('NIST_3D_sdf/HNO3.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'CarbonMonoxide' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 10 active_num = 10 geometry = get_geometry('NIST_3D_sdf/carbon_monoxide.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'Ammonia' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 8 active_num = 8 geometry = get_geometry('NIST_3D_sdf/ammonia.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'HydrogenPeroxide' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 10 active_num = 10 geometry = get_geometry('NIST_2D_mol/hydrogen_peroxide.mol') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'methylene' multiplicity = 3 charge = 0 description = 'NIST' occupied_num = 7 active_num = 7 geometry = get_geometry('NIST_3D_sdf/methylene.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'SodiumHydride' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 10 active_num = 10 geometry = get_geometry('NIST_2D_mol/sodium_hydride.mol') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'HF' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 6 active_num = 6 geometry = get_geometry('NIST_3D_sdf/HF.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'Isopropanol' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 28 active_num = 28 geometry = get_geometry('NIST_3D_sdf/isopropanol.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'Ethane' multiplicity = 1 charge = 0 description = 'NIST' occupied_num = 16 active_num = 16 geometry = get_geometry('NIST_3D_sdf/ethane.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)
from test_set_generator import gen_multiple_AS from util_funcs import get_geometry name = 'Nitrate' multiplicity = 1 charge = -1 description = 'NIST' occupied_num = 20 active_num = 20 geometry = get_geometry('NIST_3D_sdf/nitrate.sdf') gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)