Atomic data

Data arrays for atomic constants like covalent radii or van-der-Waals radii.

tad_dftd3.data.covalent_rad_2009 = tensor([0.0000, 0.6047, 0.8693, 2.2677, 1.7763, 1.4551, 1.4173, 1.3417, 1.1905,         1.2094, 1.2661, 2.6456, 2.3622, 2.1354, 1.9653, 2.0787, 1.9275, 1.8708,         1.8141, 3.3259, 2.9102, 2.5133, 2.3055, 2.2866, 2.0787, 2.0220, 1.9653,         1.8897, 1.8708, 1.9086, 2.0598, 2.1165, 2.0598, 2.1732, 2.0787, 2.1543,         2.2110, 3.5716, 3.1558, 2.7779, 2.6267, 2.4944, 2.3433, 2.1732, 2.1354,         2.1354, 2.0409, 2.1732, 2.3244, 2.4188, 2.3811, 2.3811, 2.3244, 2.4944,         2.4755, 3.9495, 3.3259, 3.0614, 2.7779, 2.9858, 2.9669, 2.9480, 2.9291,         2.8535, 2.8724, 2.8535, 2.8346, 2.8157, 2.8157, 2.7968, 2.8913, 2.7590,         2.5889, 2.4755, 2.3244, 2.2299, 2.1921, 2.0976, 2.1165, 2.1354, 2.4944,         2.4566, 2.4566, 2.5700, 2.4755, 2.6078, 2.6834, 3.7983, 3.4204, 3.1558,         2.9858, 2.8724, 2.8913, 2.9102, 2.9291, 2.8157, 2.8157, 2.8535, 2.8535,         2.7968, 2.8346, 2.9480, 2.9858, 2.7401, 2.6645, 2.5322, 2.4377, 2.4000,         2.2866, 2.1921, 2.1732, 2.0598, 2.3055, 2.5700, 2.7023, 2.7590, 2.9858,         2.7968, 2.9669])

Covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197). Values for metals decreased by 10 %.

tad_dftd3.data.covalent_rad_d3 = tensor([0.0000, 0.8063, 1.1590, 3.0236, 2.3685, 1.9401, 1.8897, 1.7889, 1.5874,         1.6126, 1.6882, 3.5275, 3.1495, 2.8472, 2.6204, 2.7716, 2.5700, 2.4944,         2.4188, 4.4346, 3.8802, 3.3511, 3.0740, 3.0488, 2.7716, 2.6960, 2.6204,         2.5196, 2.4944, 2.5448, 2.7464, 2.8220, 2.7464, 2.8976, 2.7716, 2.8724,         2.9480, 4.7621, 4.2078, 3.7039, 3.5023, 3.3259, 3.1243, 2.8976, 2.8472,         2.8472, 2.7212, 2.8976, 3.0992, 3.2251, 3.1747, 3.1747, 3.0992, 3.3259,         3.3007, 5.2660, 4.4346, 4.0818, 3.7039, 3.9810, 3.9558, 3.9306, 3.9054,         3.8046, 3.8298, 3.8046, 3.7795, 3.7543, 3.7543, 3.7291, 3.8550, 3.6787,         3.4519, 3.3007, 3.0992, 2.9732, 2.9228, 2.7968, 2.8220, 2.8472, 3.3259,         3.2755, 3.2755, 3.4267, 3.3007, 3.4771, 3.5779, 5.0645, 4.5605, 4.2078,         3.9810, 3.8298, 3.8550, 3.8802, 3.9054, 3.7543, 3.7543, 3.8046, 3.8046,         3.7291, 3.7795, 3.9306, 3.9810, 3.6535, 3.5527, 3.3763, 3.2503, 3.1999,         3.0488, 2.9228, 2.8976, 2.7464, 3.0740, 3.4267, 3.6031, 3.6787, 3.9810,         3.7291, 3.9558])

D3 covalent radii used to construct the coordination number

tad_dftd3.data.r4_over_r2 = tensor([ 0.0000,  8.0589,  3.4698, 29.0974, 14.8517, 11.8799,  7.8715,  5.5588,          4.7566,  3.8025,  3.1036, 26.1552, 17.2304, 17.7210, 12.7442,  9.5361,          8.1652,  6.7463,  5.6004, 29.2012, 22.3934, 19.0598, 16.8590, 15.4023,         12.5589, 13.4788, 12.2309, 11.2809, 10.5569, 10.1428,  9.4907, 13.4606,         10.8544,  8.9386,  8.1350,  7.1251,  6.1971, 30.0162, 24.4103, 20.3537,         17.4780, 13.5528, 11.8451, 11.0355, 10.1997,  9.5414,  9.0061,  8.6417,          8.9975, 14.0834, 11.8333, 10.0179,  9.3844,  8.4110,  7.5152, 32.7622,         27.5708, 23.1671, 21.6003, 20.9615, 20.4562, 20.1010, 19.7475, 19.4828,         15.6013, 19.2362, 17.4717, 17.8321, 17.4237, 17.1954, 17.1631, 14.5716,         15.8758, 13.8989, 12.4834, 11.4421, 10.2671,  8.3549,  7.8496,  7.3278,          7.4820, 13.5124, 11.6554, 10.0959,  9.7340,  8.8584,  8.0125, 29.8135,         26.3157, 19.1885, 15.8542, 16.1305, 15.6161, 15.1226, 16.1576, 14.6510,         14.7178, 13.9108, 13.5623, 13.2326, 12.9189, 12.6133, 12.3142, 14.8326,         12.3771, 10.6378,  9.3638,  8.2297,  7.5667,  6.9456,  6.3946,  5.9159,          5.4929,  6.7286,  6.5144, 10.9169, 10.3600,  9.4723,  8.6641])

PBE0/def2-QZVP atomic values calculated by S. Grimme in Gaussian (2010), rare gases recalculated by J. Mewes with PBE0/aug-cc-pVQZ in Dirac (2018). Also new super heavies Cn,Nh,Fl,Lv,Og and Am-Rg calculated at 4c-PBE/Dyall-AE4Z (Dirac 2022)