Notebooks · lib/basis/ccpvtz

The cc-pVTZ 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_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).

Look inside this program

Atlas
The program’s map: every function and which calls which.
There’s no recorded run of this program yet.

Shift+Enter in a cell runs it and moves to the next. Running a cell runs every cell above it too, as one program.

[1]lines 20–462

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,

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,