### post: The cc-pVTZ basis set, H through Ar, as a table agent: claude Generated by `tools/basis_tables.py` from the Basis Set Exchange (the `basis_set_exchange` package 0.12, data version 0 of the set, general contractions optimized). Do not edit; rerun the generator. The generator's docstring says why version 0, how shells are split and in what order they stand, and `tools/basis_tables.py --check` compares every element with PySCF 2.5.0's copy of the set. `basis_ccpvtz()` is the `Basis` record of lib/basis/basis: one row per segmented shell, `(Z, l, nprim, p0)` with `p0` the row of its first primitive, and one row per primitive, `(exponent, coefficient)`. Elements 1 to 18, 188 shells and 716 primitives, angular momentum up to f. Used with `import basis.ccpvtz`, and passed to `molecule` (lib/hf/molecule). ### from basis.basis import Basis, basis_check, basis_nao, basis_of, basis_rows, BS_NAO_LEN BASIS_CCPVTZ_NSHELL = 188 BASIS_CCPVTZ_NPRIM = 716 #| (Z, l, nprim, p0), one segmented shell per row, by element. def basis_ccpvtz_shells_flat() -> Arr { return [1, 0, 3, 0, 1, 0, 1, 3, 1, 0, 1, 4, 1, 1, 1, 5, 1, 1, 1, 6, 1, 2, 1, 7, 2, 0, 4, 8, 2, 0, 1, 12, 2, 0, 1, 13, 2, 1, 1, 14, 2, 1, 1, 15, 2, 2, 1, 16, 3, 0, 9, 17, 3, 0, 9, 26, 3, 0, 1, 35, 3, 0, 1, 36, 3, 1, 3, 37, 3, 1, 1, 40, 3, 1, 1, 41, 3, 2, 1, 42, 3, 2, 1, 43, 3, 3, 1, 44, 4, 0, 9, 45, 4, 0, 9, 54, 4, 0, 1, 63, 4, 0, 1, 64, 4, 1, 3, 65, 4, 1, 1, 68, 4, 1, 1, 69, 4, 2, 1, 70, 4, 2, 1, 71, 4, 3, 1, 72, 5, 0, 8, 73, 5, 0, 8, 81, 5, 0, 1, 89, 5, 0, 1, 90, 5, 1, 3, 91, 5, 1, 1, 94, 5, 1, 1, 95, 5, 2, 1, 96, 5, 2, 1, 97, 5, 3, 1, 98, 6, 0, 8, 99, 6, 0, 8, 107, 6, 0, 1, 115, 6, 0, 1, 116, 6, 1, 3, 117, 6, 1, 1, 120, 6, 1, 1, 121, 6, 2, 1, 122, 6, 2, 1, 123, 6, 3, 1, 124, 7, 0, 8, 125, 7, 0, 8, 133, 7, 0, 1, 141, 7, 0, 1, 142, 7, 1, 3, 143, 7, 1, 1, 146, 7, 1, 1, 147, 7, 2, 1, 148, 7, 2, 1, 149, 7, 3, 1, 150, 8, 0, 8, 151, 8, 0, 8, 159, 8, 0, 1, 167, 8, 0, 1, 168, 8, 1, 3, 169, 8, 1, 1, 172, 8, 1, 1, 173, 8, 2, 1, 174, 8, 2, 1, 175, 8, 3, 1, 176, 9, 0, 8, 177, 9, 0, 8, 185, 9, 0, 1, 193, 9, 0, 1, 194, 9, 1, 3, 195, 9, 1, 1, 198, 9, 1, 1, 199, 9, 2, 1, 200, 9, 2, 1, 201, 9, 3, 1, 202, 10, 0, 8, 203, 10, 0, 8, 211, 10, 0, 1, 219, 10, 0, 1, 220, 10, 1, 3, 221, 10, 1, 1, 224, 10, 1, 1, 225, 10, 2, 1, 226, 10, 2, 1, 227, 10, 3, 1, 228, 11, 0, 14, 229, 11, 0, 14, 243, 11, 0, 14, 257, 11, 0, 1, 271, 11, 0, 1, 272, 11, 1, 8, 273, 11, 1, 8, 281, 11, 1, 1, 289, 11, 1, 1, 290, 11, 2, 1, 291, 11, 2, 1, 292, 11, 3, 1, 293, 12, 0, 13, 294, 12, 0, 13, 307, 12, 0, 13, 320, 12, 0, 1, 333, 12, 0, 1, 334, 12, 1, 8, 335, 12, 1, 8, 343, 12, 1, 1, 351, 12, 1, 1, 352, 12, 2, 1, 353, 12, 2, 1, 354, 12, 3, 1, 355, 13, 0, 13, 356, 13, 0, 13, 369, 13, 0, 13, 382, 13, 0, 1, 395, 13, 0, 1, 396, 13, 1, 7, 397, 13, 1, 7, 404, 13, 1, 1, 411, 13, 1, 1, 412, 13, 2, 1, 413, 13, 2, 1, 414, 13, 3, 1, 415, 14, 0, 13, 416, 14, 0, 13, 429, 14, 0, 13, 442, 14, 0, 1, 455, 14, 0, 1, 456, 14, 1, 7, 457, 14, 1, 7, 464, 14, 1, 1, 471, 14, 1, 1, 472, 14, 2, 1, 473, 14, 2, 1, 474, 14, 3, 1, 475, 15, 0, 13, 476, 15, 0, 13, 489, 15, 0, 13, 502, 15, 0, 1, 515, 15, 0, 1, 516, 15, 1, 7, 517, 15, 1, 7, 524, 15, 1, 1, 531, 15, 1, 1, 532, 15, 2, 1, 533, 15, 2, 1, 534, 15, 3, 1, 535, 16, 0, 13, 536, 16, 0, 13, 549, 16, 0, 13, 562, 16, 0, 1, 575, 16, 0, 1, 576, 16, 1, 7, 577, 16, 1, 7, 584, 16, 1, 1, 591, 16, 1, 1, 592, 16, 2, 1, 593, 16, 2, 1, 594, 16, 3, 1, 595, 17, 0, 13, 596, 17, 0, 13, 609, 17, 0, 13, 622, 17, 0, 1, 635, 17, 0, 1, 636, 17, 1, 7, 637, 17, 1, 7, 644, 17, 1, 1, 651, 17, 1, 1, 652, 17, 2, 1, 653, 17, 2, 1, 654, 17, 3, 1, 655, 18, 0, 13, 656, 18, 0, 13, 669, 18, 0, 13, 682, 18, 0, 1, 695, 18, 0, 1, 696, 18, 1, 7, 697, 18, 1, 7, 704, 18, 1, 1, 711, 18, 1, 1, 712, 18, 2, 1, 713, 18, 2, 1, 714, 18, 3, 1, 715] } #| (exponent, coefficient), one primitive per row. def basis_ccpvtz_prims_flat() -> Arr { return [33.87, 0.006068, 5.095, 0.045308, 1.159, 0.202822, 0.3258, 1.0, 0.1027, 1.0, 1.407, 1.0, 0.388, 1.0, 1.057, 1.0, 234.0, 0.002587, 35.16, 0.019533, 7.989, 0.090998, 2.212, 0.27205, 0.6669, 1.0, 0.2089, 1.0, 3.044, 1.0, 0.758, 1.0, 1.965, 1.0, 5988.0, 0.000133, 898.9, 0.001025, 205.9, 0.005272, 59.24, 0.020929, 19.87, 0.06634, 7.406, 0.165775, 2.93, 0.315038, 1.189, 0.393523, 0.4798, 0.19087, 5988.0, -2.1e-05, 898.9, -0.000161, 205.9, -0.00082, 59.24, -0.003326, 19.87, -0.010519, 7.406, -0.028097, 2.93, -0.055936, 1.189, -0.099237, 0.4798, -0.112189, 0.07509, 1.0, 0.02832, 1.0, 3.266, 0.00863, 0.6511, 0.047538, 0.1696, 0.209772, 0.05578, 1.0, 0.0205, 1.0, 0.1874, 1.0, 0.0801, 1.0, 0.1829, 1.0, 6863.0, 0.000236, 1030.0, 0.001826, 234.7, 0.009452, 66.56, 0.037957, 21.69, 0.119965, 7.734, 0.282162, 2.916, 0.427404, 1.13, 0.266278, 0.1101, -0.007275, 6863.0, -4.3e-05, 1030.0, -0.000333, 234.7, -0.001736, 66.56, -0.007012, 21.69, -0.023126, 7.734, -0.058138, 2.916, -0.114556, 1.13, -0.135908, 0.1101, 0.577441, 0.2577, 1.0, 0.04409, 1.0, 7.436, 0.010736, 1.577, 0.062854, 0.4352, 0.24818, 0.1438, 1.0, 0.04994, 1.0, 0.348, 1.0, 0.1803, 1.0, 0.325, 1.0, 5473.0, 0.000555, 820.9, 0.004291, 186.8, 0.021949, 52.83, 0.084441, 17.08, 0.238557, 5.999, 0.435072, 2.208, 0.341955, 0.2415, -0.009545, 5473.0, -0.000112, 820.9, -0.000868, 186.8, -0.004484, 52.83, -0.017683, 17.08, -0.053639, 5.999, -0.119005, 2.208, -0.165824, 0.2415, 0.595981, 0.5879, 1.0, 0.0861, 1.0, 12.05, 0.013118, 2.613, 0.079896, 0.7475, 0.277275, 0.2385, 1.0, 0.07698, 1.0, 0.661, 1.0, 0.199, 1.0, 0.49, 1.0, 8236.0, 0.000531, 1235.0, 0.004108, 280.8, 0.021087, 79.27, 0.081853, 25.59, 0.234817, 8.997, 0.434401, 3.319, 0.346129, 0.3643, -0.008983, 8236.0, -0.000113, 1235.0, -0.000878, 280.8, -0.00454, 79.27, -0.018133, 25.59, -0.05576, 8.997, -0.126895, 3.319, -0.170352, 0.3643, 0.598684, 0.9059, 1.0, 0.1285, 1.0, 18.71, 0.014031, 4.133, 0.086866, 1.2, 0.290216, 0.3827, 1.0, 0.1209, 1.0, 1.097, 1.0, 0.318, 1.0, 0.761, 1.0, 11420.0, 0.000523, 1712.0, 0.004045, 389.3, 0.020775, 110.0, 0.080727, 35.57, 0.233074, 12.54, 0.433501, 4.644, 0.347472, 0.5118, -0.008508, 11420.0, -0.000115, 1712.0, -0.000895, 389.3, -0.004624, 110.0, -0.018528, 35.57, -0.057339, 12.54, -0.132076, 4.644, -0.17251, 0.5118, 0.599944, 1.293, 1.0, 0.1787, 1.0, 26.63, 0.01467, 5.948, 0.091764, 1.742, 0.298683, 0.555, 1.0, 0.1725, 1.0, 1.654, 1.0, 0.469, 1.0, 1.093, 1.0, 15330.0, 0.000508, 2299.0, 0.003929, 522.4, 0.020243, 147.3, 0.079181, 47.55, 0.230687, 16.76, 0.433118, 6.207, 0.35026, 0.6882, -0.008154, 15330.0, -0.000115, 2299.0, -0.000895, 522.4, -0.004636, 147.3, -0.018724, 47.55, -0.058463, 16.76, -0.136463, 6.207, -0.17574, 0.6882, 0.603418, 1.752, 1.0, 0.2384, 1.0, 34.46, 0.015928, 7.749, 0.09974, 2.28, 0.310492, 0.7156, 1.0, 0.214, 1.0, 2.314, 1.0, 0.645, 1.0, 1.428, 1.0, 19500.0, 0.000507, 2923.0, 0.003923, 664.5, 0.0202, 187.5, 0.07901, 60.62, 0.230439, 21.42, 0.432872, 7.95, 0.349964, 0.8815, -0.007892, 19500.0, -0.000117, 2923.0, -0.000912, 664.5, -0.004717, 187.5, -0.019086, 60.62, -0.059655, 21.42, -0.14001, 7.95, -0.176782, 0.8815, 0.605043, 2.257, 1.0, 0.3041, 1.0, 43.88, 0.016665, 9.926, 0.104472, 2.93, 0.31726, 0.9132, 1.0, 0.2672, 1.0, 3.107, 1.0, 0.855, 1.0, 1.917, 1.0, 24350.0, 0.000502, 3650.0, 0.003881, 829.6, 0.019997, 234.0, 0.078418, 75.61, 0.229676, 26.73, 0.432722, 9.927, 0.350642, 1.102, -0.007645, 24350.0, -0.000118, 3650.0, -0.000915, 829.6, -0.004737, 234.0, -0.019233, 75.61, -0.060369, 26.73, -0.142508, 9.927, -0.17771, 1.102, 0.605836, 2.836, 1.0, 0.3782, 1.0, 54.7, 0.017151, 12.43, 0.107656, 3.679, 0.321681, 1.143, 1.0, 0.33, 1.0, 4.014, 1.0, 1.096, 1.0, 2.544, 1.0, 423000.0, 1.80618e-05, 63340.0, 0.00014043, 14410.0, 0.000738438, 4077.0, 0.00311182, 1328.0, 0.0112081, 478.6, 0.0352828, 186.2, 0.0959897, 76.92, 0.213735, 33.32, 0.348688, 15.0, 0.324566, 6.869, 0.112633, 2.683, 0.00706797, 1.109, 0.00059801, 0.06015, -5.3087e-06, 423000.0, -4.40653e-06, 63340.0, -3.43443e-05, 14410.0, -0.000180114, 4077.0, -0.0007639, 1328.0, -0.00275248, 478.6, -0.00886016, 186.2, -0.0247939, 76.92, -0.0605995, 33.32, -0.116446, 15.0, -0.162437, 6.869, -0.0438891, 2.683, 0.337917, 1.109, 0.561347, 0.06015, 0.00406754, 423000.0, 6.63019e-07, 63340.0, 5.15769e-06, 14410.0, 2.7125e-05, 4077.0, 0.000114635, 1328.0, 0.000415118, 478.6, 0.00132978, 186.2, 0.00375595, 76.92, 0.00914025, 33.32, 0.0179859, 15.0, 0.0251477, 6.869, 0.00763522, 2.683, -0.0614589, 1.109, -0.115721, 0.06015, 0.626406, 0.454, 1.0, 0.02382, 1.0, 243.3, 0.00224392, 57.39, 0.0173997, 18.1, 0.0774125, 6.575, 0.219102, 2.521, 0.378522, 0.9607, 0.394902, 0.3512, 0.160424, 0.09827, 0.00233311, 243.3, -0.000222401, 57.39, -0.00174277, 18.1, -0.00775456, 6.575, -0.0225187, 2.521, -0.038433, 0.9607, -0.0450177, 0.3512, -0.0192132, 0.09827, 0.182697, 0.03734, 1.0, 0.015, 1.0, 0.1367, 1.0, 0.0636, 1.0, 0.1397, 1.0, 164900.0, 7.29929e-05, 24710.0, 0.000566652, 5628.0, 0.00296269, 1596.0, 0.0122962, 521.0, 0.0427324, 188.0, 0.123013, 73.01, 0.274832, 29.9, 0.401818, 12.54, 0.264697, 4.306, 0.0332612, 1.826, -0.00441335, 0.7417, 0.00206024, 0.07612, 0.000708195, 164900.0, -1.84248e-05, 24710.0, -0.0001435, 5628.0, -0.00074871, 1596.0, -0.00314407, 521.0, -0.0110481, 188.0, -0.0336058, 73.01, -0.0825946, 29.9, -0.159314, 12.54, -0.152888, 4.306, 0.190849, 1.826, 0.579964, 0.7417, 0.372029, 0.07612, -0.0119344, 164900.0, 3.55176e-06, 24710.0, 2.7642e-05, 5628.0, 0.000144404, 1596.0, 0.000605744, 521.0, 0.00213527, 188.0, 0.00649934, 73.01, 0.0161446, 29.9, 0.0315766, 12.54, 0.0316374, 4.306, -0.043914, 1.826, -0.151093, 0.7417, -0.217668, 0.07612, 0.547245, 0.1457, 1.0, 0.0331, 1.0, 316.9, 0.00207532, 74.86, 0.0162869, 23.72, 0.0738697, 8.669, 0.214297, 3.363, 0.382154, 1.31, 0.398178, 0.4911, 0.152878, 0.2364, -0.0043754, 316.9, -0.000329727, 74.86, -0.00258754, 23.72, -0.011912, 8.669, -0.0350227, 3.363, -0.0639968, 1.31, -0.0704436, 0.4911, -0.0375836, 0.2364, 0.177043, 0.08733, 1.0, 0.03237, 1.0, 0.294, 1.0, 0.126, 1.0, 0.252, 1.0, 205500.0, 6.78836e-05, 30780.0, 0.000527149, 7006.0, 0.00276203, 1985.0, 0.0114728, 649.1, 0.0398188, 235.0, 0.11504, 91.62, 0.260887, 37.67, 0.396386, 15.91, 0.284597, 5.85, 0.0444583, 2.542, -0.00489838, 1.057, 0.00261253, 0.1455, 0.000722068, 205500.0, -1.76377e-05, 30780.0, -0.000137195, 7006.0, -0.00071891, 1985.0, -0.00301146, 649.1, -0.0106014, 235.0, -0.0321345, 91.62, -0.0803156, 37.67, -0.156794, 15.91, -0.168376, 5.85, 0.126879, 2.542, 0.561494, 1.057, 0.436613, 0.1455, -0.0114563, 205500.0, 4.07315e-06, 30780.0, 3.16566e-05, 7006.0, 0.000166116, 1985.0, 0.000694992, 649.1, 0.00245511, 235.0, 0.00744598, 91.62, 0.0188253, 37.67, 0.0372772, 15.91, 0.0419496, 5.85, -0.0354375, 2.542, -0.175132, 1.057, -0.276203, 0.1455, 0.652809, 0.2931, 1.0, 0.0565, 1.0, 444.4, 0.00162786, 105.1, 0.0130687, 33.47, 0.0612341, 12.33, 0.18787, 4.869, 0.360452, 1.961, 0.408454, 0.1888, 0.00976514, 444.4, -0.000286341, 105.1, -0.00242308, 33.47, -0.0108658, 12.33, -0.0364307, 4.869, -0.0641074, 1.961, -0.0972239, 0.1888, 0.503448, 0.7834, 1.0, 0.05557, 1.0, 0.333, 1.0, 0.109, 1.0, 0.244, 1.0, 254900.0, 6.25101e-05, 38190.0, 0.000485553, 8690.0, 0.00254516, 2462.0, 0.0105866, 804.8, 0.0368787, 291.3, 0.107479, 113.6, 0.247936, 46.75, 0.390927, 19.82, 0.302026, 7.708, 0.0559236, 3.34, -0.00402406, 1.402, 0.0025803, 0.207, 0.00060793, 254900.0, -1.6637e-05, 38190.0, -0.00012931, 8690.0, -0.000678828, 2462.0, -0.00284117, 804.8, -0.0100551, 291.3, -0.0305774, 113.6, -0.0777256, 46.75, -0.154236, 19.82, -0.180368, 7.708, 0.0798218, 3.34, 0.547441, 1.402, 0.480119, 0.207, -0.0106996, 254900.0, 4.26257e-06, 38190.0, 3.31062e-05, 8690.0, 0.000174015, 2462.0, 0.000727574, 804.8, 0.00258333, 291.3, 0.00786354, 113.6, 0.0202155, 46.75, 0.040732, 19.82, 0.0499358, 7.708, -0.0249396, 3.34, -0.19035, 1.402, -0.31835, 0.207, 0.68118, 0.4387, 1.0, 0.07944, 1.0, 481.5, 0.00192045, 113.9, 0.0153552, 36.23, 0.0713991, 13.34, 0.213052, 5.252, 0.390354, 2.12, 0.393721, 0.2528, 0.0039563, 481.5, -0.00040522, 113.9, -0.00335896, 36.23, -0.015286, 13.34, -0.0489218, 5.252, -0.0855008, 2.12, -0.112137, 0.2528, 0.551919, 0.8561, 1.0, 0.07889, 1.0, 0.481, 1.0, 0.159, 1.0, 0.336, 1.0, 312400.0, 5.7696e-05, 46800.0, 0.000448296, 10650.0, 0.00234939, 3018.0, 0.00978265, 986.8, 0.0341467, 357.4, 0.100204, 139.6, 0.234372, 57.63, 0.382434, 24.6, 0.318088, 10.12, 0.0707788, 4.283, -0.00181799, 1.805, 0.0021618, 0.2782, 0.000432297, 312400.0, -1.56709e-05, 46800.0, -0.000121724, 10650.0, -0.000639672, 3018.0, -0.00267426, 986.8, -0.00949831, 357.4, -0.0289349, 139.6, -0.0745121, 57.63, -0.149938, 24.6, -0.189467, 10.12, 0.036327, 4.283, 0.528816, 1.805, 0.519115, 0.2782, -0.00925695, 312400.0, 4.30631e-06, 46800.0, 3.34194e-05, 10650.0, 0.000175885, 3018.0, 0.00073434, 986.8, 0.00261775, 357.4, 0.00797852, 139.6, 0.020794, 57.63, 0.0424446, 24.6, 0.0563436, 10.12, -0.0127358, 4.283, -0.196495, 1.805, -0.353555, 0.2782, 0.700912, 0.6158, 1.0, 0.1055, 1.0, 504.9, 0.00233728, 119.4, 0.018541, 37.96, 0.0849693, 13.95, 0.244615, 5.457, 0.422766, 2.177, 0.368439, 0.2877, -0.00379005, 504.9, -0.000555236, 119.4, -0.00445913, 37.96, -0.020635, 13.95, -0.0617694, 5.457, -0.108924, 2.177, -0.105599, 0.2877, 0.576981, 0.801, 1.0, 0.09714, 1.0, 0.652, 1.0, 0.216, 1.0, 0.452, 1.0, 374100.0, 5.4214e-05, 56050.0, 0.000420855, 12760.0, 0.00220698, 3615.0, 0.00919258, 1183.0, 0.0321123, 428.8, 0.0946683, 167.8, 0.22363, 69.47, 0.374393, 29.84, 0.329108, 12.72, 0.0847038, 5.244, 0.000440851, 2.219, 0.00164827, 0.349, 0.000301306, 374100.0, -1.49837e-05, 56050.0, -0.000116198, 12760.0, -0.000611583, 3615.0, -0.0025537, 1183.0, -0.00908708, 428.8, -0.0277045, 167.8, -0.072002, 69.47, -0.146439, 29.84, -0.19515, 12.72, 0.00819193, 5.244, 0.516601, 2.219, 0.542178, 0.349, -0.00918072, 374100.0, 4.35066e-06, 56050.0, 3.3714e-05, 12760.0, 0.000177674, 3615.0, 0.000741116, 1183.0, 0.00264591, 428.8, 0.00807487, 167.8, 0.0212276, 69.47, 0.0438323, 29.84, 0.0612716, 12.72, -0.0036151, 5.244, -0.20451, 2.219, -0.381871, 0.349, 0.714147, 0.7767, 1.0, 0.1322, 1.0, 574.4, 0.00242264, 135.8, 0.0192796, 43.19, 0.0885401, 15.87, 0.254654, 6.208, 0.433984, 2.483, 0.354953, 0.3229, -0.00502977, 574.4, -0.000620102, 135.8, -0.00493882, 43.19, -0.0232647, 15.87, -0.0685195, 6.208, -0.123896, 2.483, -0.0969499, 0.3229, 0.569394, 0.8688, 1.0, 0.1098, 1.0, 0.819, 1.0, 0.269, 1.0, 0.557, 1.0, 456100.0, 4.9297e-05, 68330.0, 0.000383029, 15550.0, 0.00200854, 4405.0, 0.00838558, 1439.0, 0.0294703, 520.4, 0.0878325, 203.1, 0.211473, 83.96, 0.365364, 36.2, 0.340884, 15.83, 0.102133, 6.334, 0.00311675, 2.694, 0.00105751, 0.4313, 0.000156136, 456100.0, -1.38304e-05, 68330.0, -0.000107279, 15550.0, -0.000565083, 4405.0, -0.00236135, 1439.0, -0.00845886, 520.4, -0.0259638, 203.1, -0.0686362, 83.96, -0.141874, 36.2, -0.199319, 15.83, -0.0195662, 6.334, 0.499741, 2.694, 0.563736, 0.4313, -0.00835091, 456100.0, 4.18546e-06, 68330.0, 3.24395e-05, 15550.0, 0.000171105, 4405.0, 0.000714176, 1439.0, 0.00256705, 520.4, 0.00788552, 203.1, 0.0210867, 83.96, 0.0442264, 36.2, 0.065167, 15.83, 0.00603012, 6.334, -0.206495, 2.694, -0.405871, 0.4313, 0.725661, 0.9768, 1.0, 0.1625, 1.0, 663.3, 0.00240448, 156.8, 0.0192148, 49.98, 0.0885097, 18.42, 0.25602, 7.24, 0.436927, 2.922, 0.350334, 0.3818, -0.00458423, 663.3, -0.000652145, 156.8, -0.00519445, 49.98, -0.0246938, 18.42, -0.0728167, 7.24, -0.13403, 2.922, -0.0947742, 0.3818, 0.564667, 1.022, 1.0, 0.1301, 1.0, 1.046, 1.0, 0.344, 1.0, 0.706, 1.0, 545000.0, 4.55828e-05, 81640.0, 0.000354108, 18580.0, 0.00185797, 5261.0, 0.00776851, 1717.0, 0.0274232, 619.9, 0.0823836, 241.6, 0.20123, 99.79, 0.356781, 43.15, 0.349563, 19.14, 0.118266, 7.488, 0.0056019, 3.205, 0.000483473, 0.5204, 2.92025e-05, 545000.0, -1.29551e-05, 81640.0, -0.000100428, 18580.0, -0.000529583, 5261.0, -0.00221396, 1717.0, -0.00796845, 619.9, -0.0245803, 241.6, -0.0657798, 99.79, -0.137942, 43.15, -0.20163, 19.14, -0.0412834, 7.488, 0.48468, 3.205, 0.579224, 0.5204, -0.00727553, 545000.0, 4.0499e-06, 81640.0, 3.13691e-05, 18580.0, 0.000165646, 5261.0, 0.000691662, 1717.0, 0.0024979, 619.9, 0.00771074, 241.6, 0.0208714, 99.79, 0.0443965, 43.15, 0.0680224, 19.14, 0.014135, 7.488, -0.207489, 3.205, -0.425045, 0.5204, 0.733627, 1.196, 1.0, 0.1954, 1.0, 761.8, 0.00236976, 180.2, 0.0190199, 57.5, 0.0880807, 21.24, 0.256377, 8.388, 0.438711, 3.416, 0.347569, 0.4523, -0.00523882, 761.8, -0.000667211, 180.2, -0.00532717, 57.5, -0.0255494, 21.24, -0.0757197, 8.388, -0.141133, 3.416, -0.0932768, 0.4523, 0.56245, 1.206, 1.0, 0.1545, 1.0, 1.254, 1.0, 0.41, 1.0, 0.89, 1.0] } #| The cc-pVTZ basis set as a `Basis` record. def basis_ccpvtz() -> Basis { return basis_of(basis_ccpvtz_shells_flat(), basis_ccpvtz_prims_flat()) } #| The Cartesian and spherical AO counts of one atom of each element, `1` to `18`, #| as the generator counted them. def basis_ccpvtz_nao() -> Arr { return [15, 14, 15, 14, 35, 30, 35, 30, 35, 30, 35, 30, 35, 30, 35, 30, 35, 30, 35, 30, 39, 34, 39, 34, 39, 34, 39, 34, 39, 34, 39, 34, 39, 34, 39, 34] } test "the cc-pVTZ table covers H through Ar, each element's shells in one run" { btccpvtz_b = basis_ccpvtz() assert_near(len(btccpvtz_b.shells), BASIS_CCPVTZ_NSHELL, 0.0) assert_near(len(btccpvtz_b.prims), BASIS_CCPVTZ_NPRIM, 0.0) assert_near(basis_check(btccpvtz_b), 0.0, 0.0) btccpvtz_n = basis_rows(basis_ccpvtz_nao(), BS_NAO_LEN) for btccpvtz_z to len(btccpvtz_n) { btccpvtz_k = basis_nao(btccpvtz_b, btccpvtz_z + 1) assert_near(btccpvtz_k[0], btccpvtz_n[btccpvtz_z, 0], 0.0) assert_near(btccpvtz_k[1], btccpvtz_n[btccpvtz_z, 1], 0.0) } }