pyscfad.xtb.xtb.EHT_PI_GFN1#

pyscfad.xtb.xtb.EHT_PI_GFN1(mol, param, atomic_radii=Array([0., 0.60471236, 0.69919867, 2.45664396, 1.87082886, 1.58736994, 1.41729459, 1.34170555, 1.20942472, 1.13383567, 1.1716302, 3.0235618, 2.64561657, 2.34326039, 2.15428778, 2.05980148, 1.96531517, 1.88972612, 1.90862339, 3.77945225, 3.28812346, 3.00466454, 2.79679466, 2.72120562, 2.45664396, 2.4377467, 2.34326039, 2.22987683, 2.21097957, 2.30546587, 2.26767135, 2.32436313, 2.26767135, 2.26767135, 2.22987683, 2.21097957, 2.1920823, 4.06291117, 3.59047964, 3.32591798, 3.09915084, 2.94797275, 2.75900014, 2.60782205, 2.57002753, 2.53223301, 2.45664396, 2.57002753, 2.64561657, 2.6834111, 2.64561657, 2.64561657, 2.58892479, 2.57002753, 2.57002753, 4.49754818, 3.89283582, 3.66606868, 3.47709607, 3.59047964, 3.55268511, 3.51489059, 3.49599333, 3.45819881, 3.43930155, 3.42040429, 3.40150702, 3.38260976, 3.34481524, 3.34481524, 3.3637125, 3.28812346, 3.09915084, 2.98576728, 2.83458919, 2.66451384, 2.57002753, 2.49443848, 2.45664396, 2.45664396, 2.49443848, 2.72120562, 2.74010288, 2.83458919, 2.6834111, 2.79679466, 2.75900014, 4.57313722, 3.98732212, 3.79834951, 3.59047964, 3.47709607, 3.45819881, 3.40150702, 3.40150702, 3.2692262, 3.17473989, 3.17473989, 3.17473989, 3.11804811, 3.15584263, 3.2692262, 3.32591798, 3.04245906, 2.96687002, 2.81569193, 2.70230836, 2.66451384, 2.53223301, 2.4377467, 2.41884944, 2.28656861, 2.30546587, 2.57002753, 2.70230836, 3.06135632, 3.30702072, 3.11804811, 2.96687002], dtype=float64))[source]#
Parameters:
Return type:

Array