Notebooks · lib/basis/ccpvdz

The cc-pVDZ basis set, H through Ar, as a table

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_ccpvdz() 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, 118 shells and 586 primitives, angular momentum up to d.

Used with import basis.ccpvdz, and passed to molecule (lib/hf/molecule).

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[1]lines 20–380

from basis.basis import Basis, basis_check, basis_nao, basis_of, basis_rows, BS_NAO_LEN

BASIS_CCPVDZ_NSHELL = 118
BASIS_CCPVDZ_NPRIM = 586

#| (Z, l, nprim, p0), one segmented shell per row, by element.
def basis_ccpvdz_shells_flat() -> Arr {
    return [1, 0, 3, 0, 1, 0, 1, 3, 1, 1, 1, 4, 2, 0, 3, 5,
        2, 0, 1, 8, 2, 1, 1, 9, 3, 0, 8, 10, 3, 0, 8, 18,
        3, 0, 1, 26, 3, 1, 3, 27, 3, 1, 1, 30, 3, 2, 1, 31,
        4, 0, 8, 32, 4, 0, 8, 40, 4, 0, 1, 48, 4, 1, 3, 49,
        4, 1, 1, 52, 4, 2, 1, 53, 5, 0, 8, 54, 5, 0, 8, 62,
        5, 0, 1, 70, 5, 1, 3, 71, 5, 1, 1, 74, 5, 2, 1, 75,
        6, 0, 8, 76, 6, 0, 8, 84, 6, 0, 1, 92, 6, 1, 3, 93,
        6, 1, 1, 96, 6, 2, 1, 97, 7, 0, 8, 98, 7, 0, 8, 106,
        7, 0, 1, 114, 7, 1, 3, 115, 7, 1, 1, 118, 7, 2, 1, 119,
        8, 0, 8, 120, 8, 0, 8, 128, 8, 0, 1, 136, 8, 1, 3, 137,
        8, 1, 1, 140, 8, 2, 1, 141, 9, 0, 8, 142, 9, 0, 8, 150,
        9, 0, 1, 158, 9, 1, 3, 159, 9, 1, 1, 162, 9, 2, 1, 163,
        10, 0, 8, 164, 10, 0, 8, 172, 10, 0, 1, 180, 10, 1, 3, 181,
        10, 1, 1, 184, 10, 2, 1, 185, 11, 0, 11, 186, 11, 0, 11, 197,
        11, 0, 11, 208, 11, 0, 1, 219, 11, 1, 7, 220, 11, 1, 7, 227,
        11, 1, 1, 234, 11, 2, 1, 235, 12, 0, 11, 236, 12, 0, 11, 247,
        12, 0, 11, 258, 12, 0, 1, 269, 12, 1, 7, 270, 12, 1, 7, 277,
        12, 1, 1, 284, 12, 2, 1, 285, 13, 0, 11, 286, 13, 0, 11, 297,
        13, 0, 11, 308, 13, 0, 1, 319, 13, 1, 7, 320, 13, 1, 7, 327,
        13, 1, 1, 334, 13, 2, 1, 335, 14, 0, 11, 336, 14, 0, 11, 347,
        14, 0, 11, 358, 14, 0, 1, 369, 14, 1, 7, 370, 14, 1, 7, 377,
        14, 1, 1, 384, 14, 2, 1, 385, 15, 0, 11, 386, 15, 0, 11, 397,
        15, 0, 11, 408, 15, 0, 1, 419, 15, 1, 7, 420, 15, 1, 7, 427,
        15, 1, 1, 434, 15, 2, 1, 435, 16, 0, 11, 436, 16, 0, 11, 447,
        16, 0, 11, 458, 16, 0, 1, 469, 16, 1, 7, 470, 16, 1, 7, 477,
        16, 1, 1, 484, 16, 2, 1, 485, 17, 0, 11, 486, 17, 0, 11, 497,
        17, 0, 11, 508, 17, 0, 1, 519, 17, 1, 7, 520, 17, 1, 7, 527,
        17, 1, 1, 534, 17, 2, 1, 535, 18, 0, 11, 536, 18, 0, 11, 547,
        18, 0, 11, 558, 18, 0, 1, 569, 18, 1, 7, 570, 18, 1, 7, 577,
        18, 1, 1, 584, 18, 2, 1, 585]
}

#| (exponent, coefficient), one primitive per row.
def basis_ccpvdz_prims_flat() -> Arr {
    return [13.01, 0.019685, 1.962, 0.137977,
        0.4446, 0.478148, 0.122, 1.0,
        0.727, 1.0, 38.36, 0.023809,
        5.77, 0.154891, 1.24, 0.469987,
        0.2976, 1.0, 1.275, 1.0,
        1469.0, 0.000766, 220.5, 0.005892,
        50.26, 0.029671, 14.24, 0.10918,
        4.581, 0.282789, 1.58, 0.453123,
        0.564, 0.274774, 0.07345, 0.009751,
        1469.0, -0.00012, 220.5, -0.000923,
        50.26, -0.004689, 14.24, -0.017682,
        4.581, -0.048902, 1.58, -0.096009,
        0.564, -0.13638, 0.07345, 0.575102,
        0.02805, 1.0, 1.534, 0.022784,
        0.2749, 0.139107, 0.07362, 0.500375,
        0.02403, 1.0, 0.1239, 1.0,
        2940.0, 0.00068, 441.2, 0.005236,
        100.5, 0.026606, 28.43, 0.099993,
        9.169, 0.269702, 3.196, 0.451469,
        1.159, 0.295074, 0.1811, 0.012587,
        2940.0, -0.000123, 441.2, -0.000966,
        100.5, -0.004831, 28.43, -0.019314,
        9.169, -0.05328, 3.196, -0.120723,
        1.159, -0.133435, 0.1811, 0.530767,
        0.0589, 1.0, 3.619, 0.029111,
        0.711, 0.169365, 0.1951, 0.513458,
        0.06018, 1.0, 0.238, 1.0,
        4570.0, 0.000696, 685.9, 0.005353,
        156.5, 0.027134, 44.47, 0.10138,
        14.48, 0.272055, 5.131, 0.448403,
        1.898, 0.290123, 0.3329, 0.014322,
        4570.0, -0.000139, 685.9, -0.001097,
        156.5, -0.005444, 44.47, -0.021916,
        14.48, -0.059751, 5.131, -0.138732,
        1.898, -0.131482, 0.3329, 0.539526,
        0.1043, 1.0, 6.001, 0.035481,
        1.241, 0.198072, 0.3364, 0.50523,
        0.09538, 1.0, 0.343, 1.0,
        6665.0, 0.000692, 1000.0, 0.005329,
        228.0, 0.027077, 64.71, 0.101718,
        21.06, 0.27474, 7.495, 0.448564,
        2.797, 0.285074, 0.5215, 0.015204,
        6665.0, -0.000146, 1000.0, -0.001154,
        228.0, -0.005725, 64.71, -0.023312,
        21.06, -0.063955, 7.495, -0.149981,
        2.797, -0.127262, 0.5215, 0.544529,
        0.1596, 1.0, 9.439, 0.038109,
        2.002, 0.20948, 0.5456, 0.508557,
        0.1517, 1.0, 0.55, 1.0,
        9046.0, 0.0007, 1357.0, 0.005389,
        309.3, 0.027406, 87.73, 0.103207,
        28.56, 0.278723, 10.21, 0.44854,
        3.838, 0.278238, 0.7466, 0.01544,
        9046.0, -0.000153, 1357.0, -0.001208,
        309.3, -0.005992, 87.73, -0.024544,
        28.56, -0.067459, 10.21, -0.158078,
        3.838, -0.121831, 0.7466, 0.549003,
        0.2248, 1.0, 13.55, 0.039919,
        2.917, 0.217169, 0.7973, 0.510319,
        0.2185, 1.0, 0.817, 1.0,
        11720.0, 0.00071, 1759.0, 0.00547,
        400.8, 0.027837, 113.7, 0.1048,
        37.03, 0.283062, 13.27, 0.448719,
        5.025, 0.270952, 1.013, 0.015458,
        11720.0, -0.00016, 1759.0, -0.001263,
        400.8, -0.006267, 113.7, -0.025716,
        37.03, -0.070924, 13.27, -0.165411,
        5.025, -0.116955, 1.013, 0.557368,
        0.3023, 1.0, 17.7, 0.043018,
        3.854, 0.228913, 1.046, 0.508728,
        0.2753, 1.0, 1.185, 1.0,
        14710.0, 0.000721, 2207.0, 0.005553,
        502.8, 0.028267, 142.6, 0.106444,
        46.47, 0.286814, 16.7, 0.448641,
        6.356, 0.264761, 1.316, 0.015333,
        14710.0, -0.000165, 2207.0, -0.001308,
        502.8, -0.006495, 142.6, -0.026691,
        46.47, -0.07369, 16.7, -0.170776,
        6.356, -0.112327, 1.316, 0.562814,
        0.3897, 1.0, 22.67, 0.044878,
        4.977, 0.235718, 1.347, 0.508521,
        0.3471, 1.0, 1.64, 1.0,
        17880.0, 0.000738, 2683.0, 0.005677,
        611.5, 0.028883, 173.5, 0.10854,
        56.64, 0.290907, 20.42, 0.448324,
        7.81, 0.258026, 1.653, 0.015063,
        17880.0, -0.000172, 2683.0, -0.001357,
        611.5, -0.006737, 173.5, -0.027663,
        56.64, -0.076208, 20.42, -0.175227,
        7.81, -0.107038, 1.653, 0.56705,
        0.4869, 1.0, 28.39, 0.046087,
        6.27, 0.240181, 1.695, 0.508744,
        0.4317, 1.0, 2.202, 1.0,
        31700.0, 0.000458878, 4755.0, 0.0035507,
        1082.0, 0.0182618, 306.4, 0.071665,
        99.53, 0.212346, 35.42, 0.416203,
        13.3, 0.37302, 4.392, 0.0625054,
        1.676, -0.00624532, 0.5889, 0.00243374,
        0.0564, -0.000442381, 31700.0, -0.000112162,
        4755.0, -0.000868512, 1082.0, -0.0045133,
        306.4, -0.0181436, 99.53, -0.0580799,
        35.42, -0.137653, 13.3, -0.193908,
        4.392, 0.0858009, 1.676, 0.604419,
        0.5889, 0.441719, 0.0564, 0.0130547,
        31700.0, 1.7016e-05, 4755.0, 0.000130693,
        1082.0, 0.000687784, 306.4, 0.00272359,
        99.53, 0.00895529, 35.42, 0.0207832,
        13.3, 0.031938, 4.392, -0.0191368,
        1.676, -0.102595, 0.5889, -0.198945,
        0.0564, 0.655952, 0.02307, 1.0,
        138.1, 0.00579641, 32.24, 0.0415756,
        9.985, 0.162873, 3.484, 0.359401,
        1.231, 0.449988, 0.4177, 0.227507,
        0.06513, 0.00808247, 138.1, -0.000581531,
        32.24, -0.00407306, 9.985, -0.0167937,
        3.484, -0.0353268, 1.231, -0.0521971,
        0.4177, -0.0168359, 0.06513, 0.434613,
        0.02053, 1.0, 0.0973, 1.0,
        47390.0, 0.000346023, 7108.0, 0.00268077,
        1618.0, 0.0138367, 458.4, 0.0551767,
        149.3, 0.16966, 53.59, 0.364703,
        20.7, 0.406856, 8.384, 0.135089,
        2.542, 0.00490884, 0.8787, 0.00028646,
        0.1077, 2.6459e-05, 47390.0, -8.77839e-05,
        7108.0, -0.000674725, 1618.0, -0.00355603,
        458.4, -0.0142154, 149.3, -0.0476748,
        53.59, -0.114892, 20.7, -0.200676,
        8.384, -0.0341224, 2.542, 0.570454,
        0.8787, 0.542309, 0.1077, 0.0218128,
        47390.0, 1.69628e-05, 7108.0, 0.000129865,
        1618.0, 0.000688831, 458.4, 0.00273533,
        149.3, 0.00931224, 53.59, 0.0223265,
        20.7, 0.0411195, 8.384, 0.00545642,
        2.542, -0.134012, 0.8787, -0.256176,
        0.1077, 0.605856, 0.03999, 1.0,
        179.9, 0.00538161, 42.14, 0.0392418,
        13.13, 0.157445, 4.628, 0.358535,
        1.67, 0.457226, 0.5857, 0.215918,
        0.1311, 0.00664948, 179.9, -0.000865948,
        42.14, -0.00615978, 13.13, -0.0261519,
        4.628, -0.0570647, 1.67, -0.0873906,
        0.5857, -0.012299, 0.1311, 0.502085,
        0.04112, 1.0, 0.187, 1.0,
        64150.0, 0.00029025, 9617.0, 0.00225064,
        2189.0, 0.0116459, 620.5, 0.0467377,
        202.7, 0.146299, 73.15, 0.330283,
        28.55, 0.415861, 11.77, 0.189253,
        3.3, 0.0115889, 1.173, -0.00128385,
        0.1752, 0.000425883, 64150.0, -7.58048e-05,
        9617.0, -0.000581791, 2189.0, -0.00308113,
        620.5, -0.0123112, 202.7, -0.0419781,
        73.15, -0.103371, 28.55, -0.196308,
        11.77, -0.0830002, 3.3, 0.54104,
        1.173, 0.578796, 0.1752, 0.0288147,
        64150.0, 1.75078e-05, 9617.0, 0.000134208,
        2189.0, 0.000712442, 620.5, 0.0028433,
        202.7, 0.00976842, 73.15, 0.024185,
        28.55, 0.0474993, 11.77, 0.0203621,
        3.3, -0.158788, 1.173, -0.311694,
        0.1752, 0.620147, 0.06473, 1.0,
        258.8, 0.00406847, 60.89, 0.0306815,
        19.14, 0.129149, 6.881, 0.320831,
        2.574, 0.453815, 0.9572, 0.275066,
        0.2099, 0.0190807, 258.8, -0.000748053,
        60.89, -0.00545796, 19.14, -0.0245371,
        6.881, -0.0582138, 2.574, -0.0983756,
        0.9572, -0.0260064, 0.2099, 0.46402,
        0.05986, 1.0, 0.189, 1.0,
        78860.0, 0.000270443, 11820.0, 0.00209717,
        2692.0, 0.0108506, 763.4, 0.0436754,
        249.6, 0.137653, 90.28, 0.316644,
        35.29, 0.418581, 14.51, 0.210212,
        4.053, 0.0144952, 1.482, -0.0020359,
        0.2517, 0.000624186, 78860.0, -7.23177e-05,
        11820.0, -0.000555116, 2692.0, -0.00293805,
        763.4, -0.0117687, 249.6, -0.0402907,
        90.28, -0.100609, 35.29, -0.196528,
        14.51, -0.102382, 4.053, 0.52719,
        1.482, 0.593251, 0.2517, 0.0332652,
        78860.0, 1.85113e-05, 11820.0, 0.000142236,
        2692.0, 0.000752185, 763.4, 0.00302279,
        249.6, 0.0103677, 90.28, 0.0262563,
        35.29, 0.0523989, 14.51, 0.0290959,
        4.053, -0.178003, 1.482, -0.346874,
        0.2517, 0.62302, 0.09243, 1.0,
        315.9, 0.00392656, 74.42, 0.0298811,
        23.48, 0.127212, 8.488, 0.320943,
        3.217, 0.455429, 1.229, 0.268563,
        0.2964, 0.0188336, 315.9, -0.000858302,
        74.42, -0.00630328, 23.48, -0.0288255,
        8.488, -0.069456, 3.217, -0.119493,
        1.229, -0.0199581, 0.2964, 0.510268,
        0.08768, 1.0, 0.275, 1.0,
        94840.0, 0.000255509, 14220.0, 0.00198193,
        3236.0, 0.010276, 917.1, 0.0414823,
        299.5, 0.131984, 108.1, 0.308662,
        42.18, 0.420647, 17.28, 0.222878,
        4.858, 0.0164035, 1.818, -0.00254255,
        0.3372, 0.00074805, 94840.0, -6.96939e-05,
        14220.0, -0.000535266, 3236.0, -0.00283709,
        917.1, -0.0113983, 299.5, -0.0392929,
        108.1, -0.0996364, 42.18, -0.197983,
        17.28, -0.11486, 4.858, 0.518595,
        1.818, 0.601847, 0.3372, 0.0368612,
        94840.0, 1.91199e-05, 14220.0, 0.000147223,
        3236.0, 0.000777912, 917.1, 0.00314546,
        299.5, 0.01082, 108.1, 0.0279957,
        42.18, 0.0563978, 17.28, 0.035819,
        4.858, -0.193387, 1.818, -0.372097,
        0.3372, 0.624246, 0.1232, 1.0,
        370.5, 0.00395005, 87.33, 0.0302492,
        27.59, 0.129554, 10.0, 0.327594,
        3.825, 0.456992, 1.494, 0.253086,
        0.3921, 0.0168798, 370.5, -0.000959832,
        87.33, -0.00711177, 27.59, -0.0327122,
        10.0, -0.0795784, 3.825, -0.135016,
        1.494, -0.00910585, 0.3921, 0.537802,
        0.1186, 1.0, 0.373, 1.0,
        110800.0, 0.000247635, 16610.0, 0.00192026,
        3781.0, 0.00996192, 1071.0, 0.0402975,
        349.8, 0.128604, 126.3, 0.30348,
        49.26, 0.421432, 20.16, 0.230781,
        5.72, 0.0178971, 2.182, -0.00297516,
        0.4327, 0.000849522, 110800.0, -6.87039e-05,
        16610.0, -0.000527681, 3781.0, -0.00279671,
        1071.0, -0.0112651, 349.8, -0.0388834,
        126.3, -0.0995025, 49.26, -0.19974,
        20.16, -0.12336, 5.72, 0.513194,
        2.182, 0.60712, 0.4327, 0.0396753,
        110800.0, 1.99077e-05, 16610.0, 0.000153483,
        3781.0, 0.000809503, 1071.0, 0.00328974,
        349.8, 0.0112967, 126.3, 0.0296385,
        49.26, 0.0599851, 20.16, 0.0413248,
        5.72, -0.207474, 2.182, -0.392889,
        0.4327, 0.63284, 0.157, 1.0,
        399.7, 0.00447541, 94.19, 0.0341708,
        29.75, 0.14425, 10.77, 0.353928,
        4.119, 0.459085, 1.625, 0.206383,
        0.4726, 0.0102141, 399.7, -0.00116251,
        94.19, -0.00865664, 29.75, -0.0390886,
        10.77, -0.0934625, 4.119, -0.147994,
        1.625, 0.0301904, 0.4726, 0.561573,
        0.1407, 1.0, 0.479, 1.0,
        127900.0, 0.000241153, 19170.0, 0.00187095,
        4363.0, 0.00970827, 1236.0, 0.0393153,
        403.6, 0.125932, 145.7, 0.299341,
        56.81, 0.421886, 23.23, 0.237201,
        6.644, 0.0191531, 2.575, -0.00334792,
        0.5371, 0.000929883, 127900.0, -6.78922e-05,
        19170.0, -0.000521836, 4363.0, -0.00276513,
        1236.0, -0.0111537, 403.6, -0.0385919,
        145.7, -0.0994848, 56.81, -0.201392,
        23.23, -0.130313, 6.644, 0.509443,
        2.575, 0.610725, 0.5371, 0.0421549,
        127900.0, 2.04986e-05, 19170.0, 0.000158298,
        4363.0, 0.000833639, 1236.0, 0.0033988,
        403.6, 0.0116738, 145.7, 0.0309622,
        56.81, 0.0629533, 23.23, 0.0460257,
        6.644, -0.219312, 2.575, -0.408773,
        0.5371, 0.638465, 0.1938, 1.0,
        417.6, 0.00525982, 98.33, 0.0398332,
        31.04, 0.164655, 11.19, 0.387322,
        4.249, 0.457072, 1.624, 0.151636,
        0.5322, 0.00181615, 417.6, -0.0014357,
        98.33, -0.0107796, 31.04, -0.0470075,
        11.19, -0.11103, 4.249, -0.153275,
        1.624, 0.0894609, 0.5322, 0.579444,
        0.162, 1.0, 0.6, 1.0,
        145700.0, 0.0002367, 21840.0, 0.00183523,
        4972.0, 0.0095286, 1408.0, 0.0386283,
        459.7, 0.124081, 165.9, 0.296471,
        64.69, 0.422068, 26.44, 0.241711,
        7.628, 0.0200509, 2.996, -0.00361,
        0.6504, 0.000975607, 145700.0, -6.7491e-05,
        21840.0, -0.000518522, 4972.0, -0.00274825,
        1408.0, -0.0111007, 459.7, -0.038482,
        165.9, -0.0997599, 64.69, -0.203088,
        26.44, -0.135608, 7.628, 0.507195,
        2.996, 0.612898, 0.6504, 0.0442968,
        145700.0, 2.10457e-05, 21840.0, 0.000162565,
        4972.0, 0.000855463, 1408.0, 0.00349745,
        459.7, 0.0120156, 165.9, 0.0321368,
        64.69, 0.0655279, 26.44, 0.049937,
        7.628, -0.229769, 2.996, -0.421006,
        0.6504, 0.642331, 0.2337, 1.0,
        453.7, 0.00570555, 106.8, 0.043046,
        33.73, 0.176591, 12.13, 0.406863,
        4.594, 0.452549, 1.678, 0.122801,
        0.5909, -0.00445996, 453.7, -0.00160655,
        106.8, -0.0121714, 33.73, -0.0520789,
        12.13, -0.123737, 4.594, -0.151619,
        1.678, 0.142425, 0.5909, 0.584501,
        0.1852, 1.0, 0.738, 1.0]
}

#| The cc-pVDZ basis set as a `Basis` record.
def basis_ccpvdz() -> Basis {
    return basis_of(basis_ccpvdz_shells_flat(), basis_ccpvdz_prims_flat())
}

#| The Cartesian and spherical AO counts of one atom of each element, `1` to `18`,
#| as the generator counted them.
def basis_ccpvdz_nao() -> Arr {
    return [5, 5, 5, 5, 15, 14, 15, 14, 15, 14, 15, 14,
        15, 14, 15, 14, 15, 14, 15, 14, 19, 18, 19, 18,
        19, 18, 19, 18, 19, 18, 19, 18, 19, 18, 19, 18]
}

test "the cc-pVDZ table covers H through Ar, each element's shells in one run" {
    btccpvdz_b = basis_ccpvdz()
    assert_near(len(btccpvdz_b.shells), BASIS_CCPVDZ_NSHELL, 0.0)
    assert_near(len(btccpvdz_b.prims), BASIS_CCPVDZ_NPRIM, 0.0)
    assert_near(basis_check(btccpvdz_b), 0.0, 0.0)
    btccpvdz_n = basis_rows(basis_ccpvdz_nao(), BS_NAO_LEN)
    for btccpvdz_z to len(btccpvdz_n) {
        btccpvdz_k = basis_nao(btccpvdz_b, btccpvdz_z + 1)
        assert_near(btccpvdz_k[0], btccpvdz_n[btccpvdz_z, 0], 0.0)
        assert_near(btccpvdz_k[1], btccpvdz_n[btccpvdz_z, 1], 0.0)
    }
}

from basis.basis import Basis, basis_check, basis_nao, basis_of, basis_rows, BS_NAO_LEN

BASIS_CCPVDZ_NSHELL = 118
BASIS_CCPVDZ_NPRIM = 586

#| (Z, l, nprim, p0), one segmented shell per row, by element.
def basis_ccpvdz_shells_flat() -> Arr {
    return [1, 0, 3, 0, 1, 0, 1, 3, 1, 1, 1, 4, 2, 0, 3, 5,
        2, 0, 1, 8, 2, 1, 1, 9, 3, 0, 8, 10, 3, 0, 8, 18,
        3, 0, 1, 26, 3, 1, 3, 27, 3, 1, 1, 30, 3, 2, 1, 31,
        4, 0, 8, 32, 4, 0, 8, 40, 4, 0, 1, 48, 4, 1, 3, 49,
        4, 1, 1, 52, 4, 2, 1, 53, 5, 0, 8, 54, 5, 0, 8, 62,
        5, 0, 1, 70, 5, 1, 3, 71, 5, 1, 1, 74, 5, 2, 1, 75,
        6, 0, 8, 76, 6, 0, 8, 84, 6, 0, 1, 92, 6, 1, 3, 93,
        6, 1, 1, 96, 6, 2, 1, 97, 7, 0, 8, 98, 7, 0, 8, 106,
        7, 0, 1, 114, 7, 1, 3, 115, 7, 1, 1, 118, 7, 2, 1, 119,
        8, 0, 8, 120, 8, 0, 8, 128, 8, 0, 1, 136, 8, 1, 3, 137,
        8, 1, 1, 140, 8, 2, 1, 141, 9, 0, 8, 142, 9, 0, 8, 150,
        9, 0, 1, 158, 9, 1, 3, 159, 9, 1, 1, 162, 9, 2, 1, 163,
        10, 0, 8, 164, 10, 0, 8, 172, 10, 0, 1, 180, 10, 1, 3, 181,
        10, 1, 1, 184, 10, 2, 1, 185, 11, 0, 11, 186, 11, 0, 11, 197,
        11, 0, 11, 208, 11, 0, 1, 219, 11, 1, 7, 220, 11, 1, 7, 227,
        11, 1, 1, 234, 11, 2, 1, 235, 12, 0, 11, 236, 12, 0, 11, 247,
        12, 0, 11, 258, 12, 0, 1, 269, 12, 1, 7, 270, 12, 1, 7, 277,
        12, 1, 1, 284, 12, 2, 1, 285, 13, 0, 11, 286, 13, 0, 11, 297,
        13, 0, 11, 308, 13, 0, 1, 319, 13, 1, 7, 320, 13, 1, 7, 327,
        13, 1, 1, 334, 13, 2, 1, 335, 14, 0, 11, 336, 14, 0, 11, 347,
        14, 0, 11, 358, 14, 0, 1, 369, 14, 1, 7, 370, 14, 1, 7, 377,
        14, 1, 1, 384, 14, 2, 1, 385, 15, 0, 11, 386, 15, 0, 11, 397,
        15, 0, 11, 408, 15, 0, 1, 419, 15, 1, 7, 420, 15, 1, 7, 427,
        15, 1, 1, 434, 15, 2, 1, 435, 16, 0, 11, 436, 16, 0, 11, 447,
        16, 0, 11, 458, 16, 0, 1, 469, 16, 1, 7, 470, 16, 1, 7, 477,
        16, 1, 1, 484, 16, 2, 1, 485, 17, 0, 11, 486, 17, 0, 11, 497,
        17, 0, 11, 508, 17, 0, 1, 519, 17, 1, 7, 520, 17, 1, 7, 527,
        17, 1, 1, 534, 17, 2, 1, 535, 18, 0, 11, 536, 18, 0, 11, 547,
        18, 0, 11, 558, 18, 0, 1, 569, 18, 1, 7, 570, 18, 1, 7, 577,
        18, 1, 1, 584, 18, 2, 1, 585]
}

#| (exponent, coefficient), one primitive per row.
def basis_ccpvdz_prims_flat() -> Arr {
    return [13.01, 0.019685, 1.962, 0.137977,
        0.4446, 0.478148, 0.122, 1.0,
        0.727, 1.0, 38.36, 0.023809,
        5.77, 0.154891, 1.24, 0.469987,
        0.2976, 1.0, 1.275, 1.0,
        1469.0, 0.000766, 220.5, 0.005892,
        50.26, 0.029671, 14.24, 0.10918,
        4.581, 0.282789, 1.58, 0.453123,
        0.564, 0.274774, 0.07345, 0.009751,
        1469.0, -0.00012, 220.5, -0.000923,
        50.26, -0.004689, 14.24, -0.017682,
        4.581, -0.048902, 1.58, -0.096009,
        0.564, -0.13638, 0.07345, 0.575102,
        0.02805, 1.0, 1.534, 0.022784,
        0.2749, 0.139107, 0.07362, 0.500375,
        0.02403, 1.0, 0.1239, 1.0,
        2940.0, 0.00068, 441.2, 0.005236,
        100.5, 0.026606, 28.43, 0.099993,
        9.169, 0.269702, 3.196, 0.451469,
        1.159, 0.295074, 0.1811, 0.012587,
        2940.0, -0.000123, 441.2, -0.000966,
        100.5, -0.004831, 28.43, -0.019314,
        9.169, -0.05328, 3.196, -0.120723,
        1.159, -0.133435, 0.1811, 0.530767,
        0.0589, 1.0, 3.619, 0.029111,
        0.711, 0.169365, 0.1951, 0.513458,
        0.06018, 1.0, 0.238, 1.0,
        4570.0, 0.000696, 685.9, 0.005353,
        156.5, 0.027134, 44.47, 0.10138,
        14.48, 0.272055, 5.131, 0.448403,
        1.898, 0.290123, 0.3329, 0.014322,
        4570.0, -0.000139, 685.9, -0.001097,
        156.5, -0.005444, 44.47, -0.021916,
        14.48, -0.059751, 5.131, -0.138732,
        1.898, -0.131482, 0.3329, 0.539526,
        0.1043, 1.0, 6.001, 0.035481,
        1.241, 0.198072, 0.3364, 0.50523,
        0.09538, 1.0, 0.343, 1.0,
        6665.0, 0.000692, 1000.0, 0.005329,
        228.0, 0.027077, 64.71, 0.101718,
        21.06, 0.27474, 7.495, 0.448564,
        2.797, 0.285074, 0.5215, 0.015204,
        6665.0, -0.000146, 1000.0, -0.001154,
        228.0, -0.005725, 64.71, -0.023312,
        21.06, -0.063955, 7.495, -0.149981,
        2.797, -0.127262, 0.5215, 0.544529,
        0.1596, 1.0, 9.439, 0.038109,
        2.002, 0.20948, 0.5456, 0.508557,
        0.1517, 1.0, 0.55, 1.0,
        9046.0, 0.0007, 1357.0, 0.005389,
        309.3, 0.027406, 87.73, 0.103207,
        28.56, 0.278723, 10.21, 0.44854,
        3.838, 0.278238, 0.7466, 0.01544,
        9046.0, -0.000153, 1357.0, -0.001208,
        309.3, -0.005992, 87.73, -0.024544,
        28.56, -0.067459, 10.21, -0.158078,
        3.838, -0.121831, 0.7466, 0.549003,
        0.2248, 1.0, 13.55, 0.039919,
        2.917, 0.217169, 0.7973, 0.510319,
        0.2185, 1.0, 0.817, 1.0,
        11720.0, 0.00071, 1759.0, 0.00547,
        400.8, 0.027837, 113.7, 0.1048,
        37.03, 0.283062, 13.27, 0.448719,
        5.025, 0.270952, 1.013, 0.015458,
        11720.0, -0.00016, 1759.0, -0.001263,
        400.8, -0.006267, 113.7, -0.025716,
        37.03, -0.070924, 13.27, -0.165411,
        5.025, -0.116955, 1.013, 0.557368,
        0.3023, 1.0, 17.7, 0.043018,
        3.854, 0.228913, 1.046, 0.508728,
        0.2753, 1.0, 1.185, 1.0,
        14710.0, 0.000721, 2207.0, 0.005553,
        502.8, 0.028267, 142.6, 0.106444,
        46.47, 0.286814, 16.7, 0.448641,
        6.356, 0.264761, 1.316, 0.015333,
        14710.0, -0.000165, 2207.0, -0.001308,
        502.8, -0.006495, 142.6, -0.026691,
        46.47, -0.07369, 16.7, -0.170776,
        6.356, -0.112327, 1.316, 0.562814,
        0.3897, 1.0, 22.67, 0.044878,
        4.977, 0.235718, 1.347, 0.508521,
        0.3471, 1.0, 1.64, 1.0,
        17880.0, 0.000738, 2683.0, 0.005677,
        611.5, 0.028883, 173.5, 0.10854,
        56.64, 0.290907, 20.42, 0.448324,
        7.81, 0.258026, 1.653, 0.015063,
        17880.0, -0.000172, 2683.0, -0.001357,
        611.5, -0.006737, 173.5, -0.027663,
        56.64, -0.076208, 20.42, -0.175227,
        7.81, -0.107038, 1.653, 0.56705,
        0.4869, 1.0, 28.39, 0.046087,
        6.27, 0.240181, 1.695, 0.508744,
        0.4317, 1.0, 2.202, 1.0,
        31700.0, 0.000458878, 4755.0, 0.0035507,
        1082.0, 0.0182618, 306.4, 0.071665,
        99.53, 0.212346, 35.42, 0.416203,
        13.3, 0.37302, 4.392, 0.0625054,
        1.676, -0.00624532, 0.5889, 0.00243374,
        0.0564, -0.000442381, 31700.0, -0.000112162,
        4755.0, -0.000868512, 1082.0, -0.0045133,
        306.4, -0.0181436, 99.53, -0.0580799,
        35.42, -0.137653, 13.3, -0.193908,
        4.392, 0.0858009, 1.676, 0.604419,
        0.5889, 0.441719, 0.0564, 0.0130547,
        31700.0, 1.7016e-05, 4755.0, 0.000130693,
        1082.0, 0.000687784, 306.4, 0.00272359,
        99.53, 0.00895529, 35.42, 0.0207832,
        13.3, 0.031938, 4.392, -0.0191368,
        1.676, -0.102595, 0.5889, -0.198945,
        0.0564, 0.655952, 0.02307, 1.0,
        138.1, 0.00579641, 32.24, 0.0415756,
        9.985, 0.162873, 3.484, 0.359401,
        1.231, 0.449988, 0.4177, 0.227507,
        0.06513, 0.00808247, 138.1, -0.000581531,
        32.24, -0.00407306, 9.985, -0.0167937,
        3.484, -0.0353268, 1.231, -0.0521971,
        0.4177, -0.0168359, 0.06513, 0.434613,
        0.02053, 1.0, 0.0973, 1.0,
        47390.0, 0.000346023, 7108.0, 0.00268077,
        1618.0, 0.0138367, 458.4, 0.0551767,
        149.3, 0.16966, 53.59, 0.364703,
        20.7, 0.406856, 8.384, 0.135089,
        2.542, 0.00490884, 0.8787, 0.00028646,
        0.1077, 2.6459e-05, 47390.0, -8.77839e-05,
        7108.0, -0.000674725, 1618.0, -0.00355603,
        458.4, -0.0142154, 149.3, -0.0476748,
        53.59, -0.114892, 20.7, -0.200676,
        8.384, -0.0341224, 2.542, 0.570454,
        0.8787, 0.542309, 0.1077, 0.0218128,
        47390.0, 1.69628e-05, 7108.0, 0.000129865,
        1618.0, 0.000688831, 458.4, 0.00273533,
        149.3, 0.00931224, 53.59, 0.0223265,
        20.7, 0.0411195, 8.384, 0.00545642,
        2.542, -0.134012, 0.8787, -0.256176,
        0.1077, 0.605856, 0.03999, 1.0,
        179.9, 0.00538161, 42.14, 0.0392418,
        13.13, 0.157445, 4.628, 0.358535,
        1.67, 0.457226, 0.5857, 0.215918,
        0.1311, 0.00664948, 179.9, -0.000865948,
        42.14, -0.00615978, 13.13, -0.0261519,
        4.628, -0.0570647, 1.67, -0.0873906,
        0.5857, -0.012299, 0.1311, 0.502085,
        0.04112, 1.0, 0.187, 1.0,
        64150.0, 0.00029025, 9617.0, 0.00225064,
        2189.0, 0.0116459, 620.5, 0.0467377,
        202.7, 0.146299, 73.15, 0.330283,
        28.55, 0.415861, 11.77, 0.189253,
        3.3, 0.0115889, 1.173, -0.00128385,
        0.1752, 0.000425883, 64150.0, -7.58048e-05,
        9617.0, -0.000581791, 2189.0, -0.00308113,
        620.5, -0.0123112, 202.7, -0.0419781,
        73.15, -0.103371, 28.55, -0.196308,
        11.77, -0.0830002, 3.3, 0.54104,
        1.173, 0.578796, 0.1752, 0.0288147,
        64150.0, 1.75078e-05, 9617.0, 0.000134208,
        2189.0, 0.000712442, 620.5, 0.0028433,
        202.7, 0.00976842, 73.15, 0.024185,
        28.55, 0.0474993, 11.77, 0.0203621,
        3.3, -0.158788, 1.173, -0.311694,
        0.1752, 0.620147, 0.06473, 1.0,
        258.8, 0.00406847, 60.89, 0.0306815,
        19.14, 0.129149, 6.881, 0.320831,
        2.574, 0.453815, 0.9572, 0.275066,
        0.2099, 0.0190807, 258.8, -0.000748053,
        60.89, -0.00545796, 19.14, -0.0245371,
        6.881, -0.0582138, 2.574, -0.0983756,
        0.9572, -0.0260064, 0.2099, 0.46402,
        0.05986, 1.0, 0.189, 1.0,
        78860.0, 0.000270443, 11820.0, 0.00209717,
        2692.0, 0.0108506, 763.4, 0.0436754,
        249.6, 0.137653, 90.28, 0.316644,
        35.29, 0.418581, 14.51, 0.210212,
        4.053, 0.0144952, 1.482, -0.0020359,
        0.2517, 0.000624186, 78860.0, -7.23177e-05,
        11820.0, -0.000555116, 2692.0, -0.00293805,
        763.4, -0.0117687, 249.6, -0.0402907,
        90.28, -0.100609, 35.29, -0.196528,
        14.51, -0.102382, 4.053, 0.52719,
        1.482, 0.593251, 0.2517, 0.0332652,
        78860.0, 1.85113e-05, 11820.0, 0.000142236,
        2692.0, 0.000752185, 763.4, 0.00302279,
        249.6, 0.0103677, 90.28, 0.0262563,
        35.29, 0.0523989, 14.51, 0.0290959,
        4.053, -0.178003, 1.482, -0.346874,
        0.2517, 0.62302, 0.09243, 1.0,
        315.9, 0.00392656, 74.42, 0.0298811,
        23.48, 0.127212, 8.488, 0.320943,
        3.217, 0.455429, 1.229, 0.268563,
        0.2964, 0.0188336, 315.9, -0.000858302,
        74.42, -0.00630328, 23.48, -0.0288255,
        8.488, -0.069456, 3.217, -0.119493,
        1.229, -0.0199581, 0.2964, 0.510268,
        0.08768, 1.0, 0.275, 1.0,
        94840.0, 0.000255509, 14220.0, 0.00198193,
        3236.0, 0.010276, 917.1, 0.0414823,
        299.5, 0.131984, 108.1, 0.308662,
        42.18, 0.420647, 17.28, 0.222878,
        4.858, 0.0164035, 1.818, -0.00254255,
        0.3372, 0.00074805, 94840.0, -6.96939e-05,
        14220.0, -0.000535266, 3236.0, -0.00283709,
        917.1, -0.0113983, 299.5, -0.0392929,
        108.1, -0.0996364, 42.18, -0.197983,
        17.28, -0.11486, 4.858, 0.518595,
        1.818, 0.601847, 0.3372, 0.0368612,
        94840.0, 1.91199e-05, 14220.0, 0.000147223,
        3236.0, 0.000777912, 917.1, 0.00314546,
        299.5, 0.01082, 108.1, 0.0279957,
        42.18, 0.0563978, 17.28, 0.035819,
        4.858, -0.193387, 1.818, -0.372097,
        0.3372, 0.624246, 0.1232, 1.0,
        370.5, 0.00395005, 87.33, 0.0302492,
        27.59, 0.129554, 10.0, 0.327594,
        3.825, 0.456992, 1.494, 0.253086,
        0.3921, 0.0168798, 370.5, -0.000959832,
        87.33, -0.00711177, 27.59, -0.0327122,
        10.0, -0.0795784, 3.825, -0.135016,
        1.494, -0.00910585, 0.3921, 0.537802,
        0.1186, 1.0, 0.373, 1.0,
        110800.0, 0.000247635, 16610.0, 0.00192026,
        3781.0, 0.00996192, 1071.0, 0.0402975,
        349.8, 0.128604, 126.3, 0.30348,
        49.26, 0.421432, 20.16, 0.230781,
        5.72, 0.0178971, 2.182, -0.00297516,
        0.4327, 0.000849522, 110800.0, -6.87039e-05,
        16610.0, -0.000527681, 3781.0, -0.00279671,
        1071.0, -0.0112651, 349.8, -0.0388834,
        126.3, -0.0995025, 49.26, -0.19974,
        20.16, -0.12336, 5.72, 0.513194,
        2.182, 0.60712, 0.4327, 0.0396753,
        110800.0, 1.99077e-05, 16610.0, 0.000153483,
        3781.0, 0.000809503, 1071.0, 0.00328974,
        349.8, 0.0112967, 126.3, 0.0296385,
        49.26, 0.0599851, 20.16, 0.0413248,
        5.72, -0.207474, 2.182, -0.392889,
        0.4327, 0.63284, 0.157, 1.0,
        399.7, 0.00447541, 94.19, 0.0341708,
        29.75, 0.14425, 10.77, 0.353928,
        4.119, 0.459085, 1.625, 0.206383,
        0.4726, 0.0102141, 399.7, -0.00116251,
        94.19, -0.00865664, 29.75, -0.0390886,
        10.77, -0.0934625, 4.119, -0.147994,
        1.625, 0.0301904, 0.4726, 0.561573,
        0.1407, 1.0, 0.479, 1.0,
        127900.0, 0.000241153, 19170.0, 0.00187095,
        4363.0, 0.00970827, 1236.0, 0.0393153,
        403.6, 0.125932, 145.7, 0.299341,
        56.81, 0.421886, 23.23, 0.237201,
        6.644, 0.0191531, 2.575, -0.00334792,
        0.5371, 0.000929883, 127900.0, -6.78922e-05,
        19170.0, -0.000521836, 4363.0, -0.00276513,
        1236.0, -0.0111537, 403.6, -0.0385919,
        145.7, -0.0994848, 56.81, -0.201392,
        23.23, -0.130313, 6.644, 0.509443,
        2.575, 0.610725, 0.5371, 0.0421549,
        127900.0, 2.04986e-05, 19170.0, 0.000158298,
        4363.0, 0.000833639, 1236.0, 0.0033988,
        403.6, 0.0116738, 145.7, 0.0309622,
        56.81, 0.0629533, 23.23, 0.0460257,
        6.644, -0.219312, 2.575, -0.408773,
        0.5371, 0.638465, 0.1938, 1.0,
        417.6, 0.00525982, 98.33, 0.0398332,
        31.04, 0.164655, 11.19, 0.387322,
        4.249, 0.457072, 1.624, 0.151636,
        0.5322, 0.00181615, 417.6, -0.0014357,
        98.33, -0.0107796, 31.04, -0.0470075,
        11.19, -0.11103, 4.249, -0.153275,
        1.624, 0.0894609, 0.5322, 0.579444,
        0.162, 1.0, 0.6, 1.0,
        145700.0, 0.0002367, 21840.0, 0.00183523,
        4972.0, 0.0095286, 1408.0, 0.0386283,
        459.7, 0.124081, 165.9, 0.296471,
        64.69, 0.422068, 26.44, 0.241711,
        7.628, 0.0200509, 2.996, -0.00361,
        0.6504, 0.000975607, 145700.0, -6.7491e-05,
        21840.0, -0.000518522, 4972.0, -0.00274825,
        1408.0, -0.0111007, 459.7, -0.038482,
        165.9, -0.0997599, 64.69, -0.203088,
        26.44, -0.135608, 7.628, 0.507195,
        2.996, 0.612898, 0.6504, 0.0442968,
        145700.0, 2.10457e-05, 21840.0, 0.000162565,
        4972.0, 0.000855463, 1408.0, 0.00349745,
        459.7, 0.0120156, 165.9, 0.0321368,
        64.69, 0.0655279, 26.44, 0.049937,
        7.628, -0.229769, 2.996, -0.421006,
        0.6504, 0.642331, 0.2337, 1.0,
        453.7, 0.00570555, 106.8, 0.043046,
        33.73, 0.176591, 12.13, 0.406863,
        4.594, 0.452549, 1.678, 0.122801,
        0.5909, -0.00445996, 453.7, -0.00160655,
        106.8, -0.0121714, 33.73, -0.0520789,
        12.13, -0.123737, 4.594, -0.151619,
        1.678, 0.142425, 0.5909, 0.584501,
        0.1852, 1.0, 0.738, 1.0]
}

#| The cc-pVDZ basis set as a `Basis` record.
def basis_ccpvdz() -> Basis {
    return basis_of(basis_ccpvdz_shells_flat(), basis_ccpvdz_prims_flat())
}

#| The Cartesian and spherical AO counts of one atom of each element, `1` to `18`,
#| as the generator counted them.
def basis_ccpvdz_nao() -> Arr {
    return [5, 5, 5, 5, 15, 14, 15, 14, 15, 14, 15, 14,
        15, 14, 15, 14, 15, 14, 15, 14, 19, 18, 19, 18,
        19, 18, 19, 18, 19, 18, 19, 18, 19, 18, 19, 18]
}

test "the cc-pVDZ table covers H through Ar, each element's shells in one run" {
    btccpvdz_b = basis_ccpvdz()
    assert_near(len(btccpvdz_b.shells), BASIS_CCPVDZ_NSHELL, 0.0)
    assert_near(len(btccpvdz_b.prims), BASIS_CCPVDZ_NPRIM, 0.0)
    assert_near(basis_check(btccpvdz_b), 0.0, 0.0)
    btccpvdz_n = basis_rows(basis_ccpvdz_nao(), BS_NAO_LEN)
    for btccpvdz_z to len(btccpvdz_n) {
        btccpvdz_k = basis_nao(btccpvdz_b, btccpvdz_z + 1)
        assert_near(btccpvdz_k[0], btccpvdz_n[btccpvdz_z, 0], 0.0)
        assert_near(btccpvdz_k[1], btccpvdz_n[btccpvdz_z, 1], 0.0)
    }
}