Source code for pennylane.qchem.basis_data
# Copyright 2018-2021 Xanadu Quantum Technologies Inc.
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
# http://www.apache.org/licenses/LICENSE-2.0
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""
This module contains basis set parameters defining Gaussian-type orbitals for a selected number of
atoms. The data are taken from the Basis Set Exchange `library <https://www.basissetexchange.org>`_.
The current data includes the STO-3G, 6-31G, 6-311G and CC-PVDZ, basis sets for elements with atomic
numbers 1-10.
"""
import itertools
# Note: Below markers are added to prevent reformatting of this dictionary by black
# fmt: off
# IUPAC Periodic Table of the Elements: https://iupac.org/what-we-do/periodic-table-of-elements/
atomic_numbers = {
'H': 1, 'He': 2, # Period 1
'Li': 3, 'Be': 4, 'B': 5, 'C': 6, 'N': 7, 'O': 8, 'F': 9, 'Ne': 10, # Period 2
'Na': 11, 'Mg': 12, 'Al': 13, 'Si': 14, 'P': 15, 'S': 16, 'Cl': 17, 'Ar': 18, # Period 3
'K': 19, 'Ca': 20, 'Sc': 21, 'Ti': 22, 'V': 23, 'Cr': 24, 'Mn': 25, 'Fe': 26, 'Co': 27, # Period 4
'Ni': 28, 'Cu': 29, 'Zn': 30, 'Ga': 31, 'Ge': 32, 'As': 33, 'Se': 34, 'Br': 35, 'Kr': 36,
'Rb': 37, 'Sr': 38, 'Y': 39, 'Zr': 40, 'Nb': 41, 'Mo': 42, 'Tc': 43, 'Ru': 44, 'Rh': 45, # Period 5
'Pd': 46, 'Ag': 47, 'Cd': 48, 'In': 49, 'Sn': 50, 'Sb': 51, 'Te': 52, 'I': 53, 'Xe': 54,
'Cs': 55, 'Ba': 56, # Period 6
'La': 57, 'Ce': 58, 'Pr': 59, 'Nd': 60, 'Pm': 61, 'Sm': 62, 'Eu': 63, 'Gd': 64, 'Tb': 65, # Lanthanides
'Dy': 66, 'Ho': 67, 'Er': 68, 'Tm': 69, 'Yb': 70, 'Lu': 71,
'Hf': 72, 'Ta': 73, 'W': 74, 'Re': 75, 'Os': 76, 'Ir': 77, 'Pt': 78, 'Au': 79, 'Hg': 80, # Period 6
'Tl': 81, 'Pb': 82, 'Bi': 83, 'Po': 84, 'At': 85, 'Rn': 86,
'Fr': 87, 'Ra': 88, # Period 7
'Ac': 89, 'Th': 90, 'Pa': 91, 'U': 92, 'Np': 93, 'Pu': 94, 'Am': 95, 'Cm': 96, 'Bk': 97, # Actinides
'Cf': 98, 'Es': 99, 'Fm': 100, 'Md': 101, 'No': 102, 'Lr': 103,
'Rf': 104, 'Db': 105, 'Sg': 106, 'Bh': 107, 'Hs': 108, 'Mt': 109, 'Ds': 110, 'Rg': 111, # Period 7
'Cn': 112, 'Nh': 113, 'Fl': 114, 'Mc': 115, 'Lv': 116, 'Ts': 117, 'Og': 118
}
# fmt: on
STO3G = {
"H": {
"orbitals": ["S"],
"exponents": [[0.3425250914e01, 0.6239137298e00, 0.1688554040e00]],
"coefficients": [[0.1543289673e00, 0.5353281423e00, 0.4446345422e00]],
},
"He": {
"orbitals": ["S"],
"exponents": [[0.6362421394e01, 0.1158922999e01, 0.3136497915e00]],
"coefficients": [[0.1543289673e00, 0.5353281423e00, 0.4446345422e00]],
},
"Li": {
"orbitals": ["S", "SP"],
"exponents": [
[0.1611957475e02, 0.2936200663e01, 0.7946504870e00],
[0.6362897469e00, 0.1478600533e00, 0.4808867840e-01],
],
"coefficients": [
[0.1543289673e00, 0.5353281423e00, 0.4446345422e00],
[-0.9996722919e-01, 0.3995128261e00, 0.7001154689e00],
[0.1559162750e00, 0.6076837186e00, 0.3919573931e00],
],
},
"Be": {
"orbitals": ["S", "SP"],
"exponents": [
[0.3016787069e02, 0.5495115306e01, 0.1487192653e01],
[0.1314833110e01, 0.3055389383e00, 0.9937074560e-01],
],
"coefficients": [
[0.1543289673e00, 0.5353281423e00, 0.4446345422e00],
[-0.9996722919e-01, 0.3995128261e00, 0.7001154689e00],
[0.1559162750e00, 0.6076837186e00, 0.3919573931e00],
],
},
"B": {
"orbitals": ["S", "SP"],
"exponents": [
[0.4879111318e02, 0.8887362172e01, 0.2405267040e01],
[0.2236956142e01, 0.5198204999e00, 0.1690617600e00],
],
"coefficients": [
[0.1543289673e00, 0.5353281423e00, 0.4446345422e00],
[-0.9996722919e-01, 0.3995128261e00, 0.7001154689e00],
[0.1559162750e00, 0.6076837186e00, 0.3919573931e00],
],
},
"C": {
"orbitals": ["S", "SP"],
"exponents": [
[0.7161683735e02, 0.1304509632e02, 0.3530512160e01],
[0.2941249355e01, 0.6834830964e00, 0.2222899159e00],
],
"coefficients": [
[0.1543289673e00, 0.5353281423e00, 0.4446345422e00],
[-0.9996722919e-01, 0.3995128261e00, 0.7001154689e00],
[0.1559162750e00, 0.6076837186e00, 0.3919573931e00],
],
},
"N": {
"orbitals": ["S", "SP"],
"exponents": [
[0.9910616896e02, 0.1805231239e02, 0.4885660238e01],
[0.3780455879e01, 0.8784966449e00, 0.2857143744e00],
],
"coefficients": [
[0.1543289673e00, 0.5353281423e00, 0.4446345422e00],
[-0.9996722919e-01, 0.3995128261e00, 0.7001154689e00],
[0.1559162750e00, 0.6076837186e00, 0.3919573931e00],
],
},
"O": {
"orbitals": ["S", "SP"],
"exponents": [
[0.1307093214e03, 0.2380886605e02, 0.6443608313e01],
[0.5033151319e01, 0.1169596125e01, 0.3803889600e00],
],
"coefficients": [
[0.1543289673e00, 0.5353281423e00, 0.4446345422e00],
[-0.9996722919e-01, 0.3995128261e00, 0.7001154689e00],
[0.1559162750e00, 0.6076837186e00, 0.3919573931e00],
],
},
"F": {
"orbitals": ["S", "SP"],
"exponents": [
[0.1666791340e03, 0.3036081233e02, 0.8216820672e01],
[0.6464803249e01, 0.1502281245e01, 0.4885884864e00],
],
"coefficients": [
[0.1543289673e00, 0.5353281423e00, 0.4446345422e00],
[-0.9996722919e-01, 0.3995128261e00, 0.7001154689e00],
[0.1559162750e00, 0.6076837186e00, 0.3919573931e00],
],
},
"Ne": {
"orbitals": ["S", "SP"],
"exponents": [
[0.2070156070e03, 0.3770815124e02, 0.1020529731e02],
[0.8246315120e01, 0.1916266291e01, 0.6232292721e00],
],
"coefficients": [
[0.1543289673e00, 0.5353281423e00, 0.4446345422e00],
[-0.9996722919e-01, 0.3995128261e00, 0.7001154689e00],
[0.1559162750e00, 0.6076837186e00, 0.3919573931e00],
],
},
}
POPLE631G = {
"H": {
"orbitals": ["S", "S"],
"exponents": [[18.73113696, 2.825394365, 0.6401216923], [0.1612777588]],
"coefficients": [[0.03349460434, 0.2347269535, 0.8137573261], [1.0]],
},
"He": {
"orbitals": ["S", "S"],
"exponents": [[38.421634, 5.77803, 1.241774], [0.297964]],
"coefficients": [[0.04013973935, 0.261246097, 0.7931846246], [1.0]],
},
"Li": {
"orbitals": ["S", "SP", "SP"],
"exponents": [
[642.418915, 96.7985153, 22.0911212, 6.20107025, 1.93511768, 0.636735789],
[2.324918408, 0.6324303556, 0.07905343475],
[0.03596197175],
],
"coefficients": [
[0.00214260781, 0.0162088715, 0.0773155725, 0.245786052, 0.470189004, 0.345470845],
[-0.03509174574, -0.1912328431, 1.083987795],
[0.008941508043, 0.141009464, 0.9453636953],
[1.0],
[1.0],
],
},
"Be": {
"orbitals": ["S", "SP", "SP"],
"exponents": [
[1264.58569, 189.936806, 43.159089, 12.0986627, 3.80632322, 1.2728903],
[3.196463098, 0.7478133038, 0.2199663302],
[0.0823099007],
],
"coefficients": [
[0.00194475759, 0.014835052, 0.07209054629, 0.23715415, 0.4691986519, 0.3565202279],
[-0.1126487285, -0.2295064079, 1.186916764],
[0.0559801998, 0.261550611, 0.7939723389],
[1.0],
[1.0],
],
},
"B": {
"orbitals": ["S", "SP", "SP"],
"exponents": [
[2068.88225, 310.64957, 70.683033, 19.8610803, 6.29930484, 2.12702697],
[4.727971071, 1.190337736, 0.3594116829],
[0.1267512469],
],
"coefficients": [
[0.00186627459, 0.0142514817, 0.0695516185, 0.232572933, 0.467078712, 0.36343144],
[-0.1303937974, -0.1307889514, 1.130944484],
[0.07459757992, 0.3078466771, 0.7434568342],
[1.0],
[1.0],
],
},
"C": {
"orbitals": ["S", "SP", "SP"],
"exponents": [
[3047.52488, 457.369518, 103.948685, 29.2101553, 9.28666296, 3.16392696],
[7.86827235, 1.88128854, 0.544249258],
[0.1687144782],
],
"coefficients": [
[
0.001834737132,
0.01403732281,
0.06884262226,
0.2321844432,
0.4679413484,
0.3623119853,
],
[-0.1193324198, -0.1608541517, 1.143456438],
[0.06899906659, 0.316423961, 0.7443082909],
[1.0],
[1.0],
],
},
"N": {
"orbitals": ["S", "SP", "SP"],
"exponents": [
[4173.51146, 627.457911, 142.902093, 40.2343293, 12.8202129, 4.39043701],
[11.62636186, 2.716279807, 0.7722183966],
[0.2120314975],
],
"coefficients": [
[0.00183477216, 0.013994627, 0.06858655181, 0.232240873, 0.4690699481, 0.3604551991],
[-0.1149611817, -0.1691174786, 1.145851947],
[0.06757974388, 0.3239072959, 0.7408951398],
[1.0],
[1.0],
],
},
"O": {
"orbitals": ["S", "SP", "SP"],
"exponents": [
[5484.67166, 825.234946, 188.046958, 52.9645, 16.8975704, 5.79963534],
[15.53961625, 3.599933586, 1.01376175],
[0.2700058226],
],
"coefficients": [
[0.00183107443, 0.0139501722, 0.0684450781, 0.232714336, 0.470192898, 0.358520853],
[-0.1107775495, -0.1480262627, 1.130767015],
[0.07087426823, 0.3397528391, 0.7271585773],
[1.0],
[1.0],
],
},
"F": {
"orbitals": ["S", "SP", "SP"],
"exponents": [
[7001.71309, 1051.36609, 239.28569, 67.3974453, 21.5199573, 7.4031013],
[20.8479528, 4.80830834, 1.34406986],
[0.358151393],
],
"coefficients": [
[
0.001819616901,
0.01391607961,
0.06840532453,
0.2331857601,
0.4712674392,
0.3566185462,
],
[-0.1085069751, -0.1464516581, 1.128688581],
[0.07162872424, 0.3459121027, 0.7224699564],
[1.0],
[1.0],
],
},
"Ne": {
"orbitals": ["S", "SP", "SP"],
"exponents": [
[8425.85153, 1268.5194, 289.621414, 81.859004, 26.2515079, 9.09472051],
[26.532131, 6.10175501, 1.69627153],
[0.4458187],
],
"coefficients": [
[0.00188434805, 0.0143368994, 0.07010962331, 0.237373266, 0.4730071261, 0.348401241],
[-0.1071182872, -0.1461638213, 1.127773503],
[0.07190958851, 0.349513372, 0.7199405121],
[1.0],
[1.0],
],
},
}
POPLE6311G = {
"H": {
"orbitals": ["S", "S", "S"],
"exponents": [[33.865, 5.09479, 1.15879], [0.32584], [0.102741]],
"coefficients": [[0.0254938, 0.190373, 0.852161], [1.0], [1.0]],
},
"He": {
"orbitals": ["S", "S", "S"],
"exponents": [[98.1243, 14.7689, 3.31883], [0.874047], [0.244564]],
"coefficients": [[0.0287452, 0.208061, 0.837635], [1.0], [1.0]],
},
"Li": {
"orbitals": ["S", "SP", "SP", "SP"],
"exponents": [
[900.46, 134.433, 30.4365, 8.62639, 2.48332, 0.303179],
[4.8689, 0.856924, 0.243227],
[0.063507],
[0.0243683],
],
"coefficients": [
[0.00228704, 0.017635, 0.0873434, 0.280977, 0.658741, 0.118712],
[0.0933293, 0.943045, -0.00279827],
[0.0327661, 0.159792, 0.885667],
[1.0],
[1.0],
[1.0],
[1.0],
],
},
"Be": {
"orbitals": ["S", "SP", "SP", "SP"],
"exponents": [
[1682.8, 251.715, 57.4116, 16.5171, 4.85364, 0.626863],
[8.30938, 1.74075, 0.485816],
[0.163613],
[0.0567285],
],
"coefficients": [
[0.00228574, 0.0175938, 0.0863315, 0.281835, 0.640594, 0.144467],
[0.108621, 0.927301, -0.00297169],
[0.0361344, 0.216958, 0.841839],
[1.0],
[1.0],
[1.0],
[1.0],
],
},
"B": {
"orbitals": ["S", "SP", "SP", "SP"],
"exponents": [
[2858.89, 428.14, 97.5282, 27.9693, 8.21577, 1.11278],
[13.2415, 3.00166, 0.912856],
[0.315454],
[0.0988563],
],
"coefficients": [
[0.00215375, 0.0165823, 0.082187, 0.276618, 0.629316, 0.17377],
[0.117443, 0.918002, -0.00265105],
[0.04181, 0.236575, 0.816214],
[1.0],
[1.0],
[1.0],
[1.0],
],
},
"C": {
"orbitals": ["S", "SP", "SP", "SP"],
"exponents": [
[4563.24, 682.024, 154.973, 44.4553, 13.029, 1.82773],
[20.9642, 4.80331, 1.45933],
[0.483456],
[0.145585],
],
"coefficients": [
[0.00196665, 0.0152306, 0.0761269, 0.260801, 0.616462, 0.221006],
[0.11466, 0.919999, -0.00303068],
[0.0402487, 0.237594, 0.815854],
[1.0],
[1.0],
[1.0],
[1.0],
],
},
"N": {
"orbitals": ["S", "SP", "SP", "SP"],
"exponents": [
[6293.48, 949.044, 218.776, 63.6916, 18.8282, 2.72023],
[30.6331, 7.02614, 2.11205],
[0.684009],
[0.200878],
],
"coefficients": [
[0.00196979, 0.0149613, 0.0735006, 0.248937, 0.60246, 0.256202],
[0.111906, 0.921666, -0.00256919],
[0.0383119, 0.237403, 0.817592],
[1.0],
[1.0],
[1.0],
[1.0],
],
},
"O": {
"orbitals": ["S", "SP", "SP", "SP"],
"exponents": [
[8588.5, 1297.23, 299.296, 87.3771, 25.6789, 3.74004],
[42.1175, 9.62837, 2.85332],
[0.905661],
[0.255611],
],
"coefficients": [
[0.00189515, 0.0143859, 0.070732, 0.240001, 0.594797, 0.280802],
[0.113889, 0.920811, -0.00327447],
[0.0365114, 0.237153, 0.819702],
[1.0],
[1.0],
[1.0],
[1.0],
],
},
"F": {
"orbitals": ["S", "SP", "SP", "SP"],
"exponents": [
[11427.1, 1722.35, 395.746, 115.139, 33.6026, 4.91901],
[55.4441, 12.6323, 3.71756],
[1.16545],
[0.321892],
],
"coefficients": [
[0.00180093, 0.0137419, 0.0681334, 0.233325, 0.589086, 0.299505],
[0.114536, 0.920512, -0.00337804],
[0.0354609, 0.237451, 0.820458],
[1.0],
[1.0],
[1.0],
[1.0],
],
},
"Ne": {
"orbitals": ["S", "SP", "SP", "SP"],
"exponents": [
[13995.7, 2117.1, 490.425, 143.833, 41.9265, 6.15684],
[69.1211, 15.835, 4.67326],
[1.45756],
[0.397057],
],
"coefficients": [
[0.00183276, 0.0138827, 0.0680687, 0.231328, 0.58589, 0.305883],
[0.119149, 0.917375, -0.00405839],
[0.0356574, 0.239477, 0.818461],
[1.0],
[1.0],
[1.0],
[1.0],
],
},
}
CCPVDZ = {
"H": {
"orbitals": ["S", "S", "P"],
"exponents": [[13.01, 1.962, 0.4446, 0.122], [13.01, 1.962, 0.4446, 0.122], [0.727]],
"coefficients": [[0.019685, 0.137977, 0.478148, 0.50124], [0.0, 0.0, 0.0, 1.0], [1.0]],
},
"He": {
"orbitals": ["S", "S", "P"],
"exponents": [[38.36, 5.77, 1.24, 0.2976], [38.36, 5.77, 1.24, 0.2976], [1.275]],
"coefficients": [[0.023809, 0.154891, 0.469987, 0.513027], [0.0, 0.0, 0.0, 1.0], [1.0]],
},
"Li": {
"orbitals": ["S", "S", "S", "P", "P", "D"],
"exponents": [
[1469.0, 220.5, 50.26, 14.24, 4.581, 1.58, 0.564, 0.07345, 0.02805],
[1469.0, 220.5, 50.26, 14.24, 4.581, 1.58, 0.564, 0.07345, 0.02805],
[1469.0, 220.5, 50.26, 14.24, 4.581, 1.58, 0.564, 0.07345, 0.02805],
[1.534, 0.2749, 0.07362, 0.02403],
[1.534, 0.2749, 0.07362, 0.02403],
[0.1144],
],
"coefficients": [
[
0.000766,
0.005892,
0.029671,
0.10918,
0.282789,
0.453123,
0.274774,
0.009751,
-0.00318,
],
[
-0.00012,
-0.000923,
-0.004689,
-0.017682,
-0.048902,
-0.096009,
-0.13638,
0.575102,
0.517661,
],
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
[0.022784, 0.139107, 0.500375, 0.508474],
[0.0, 0.0, 0.0, 1.0],
[1.0],
],
},
"Be": {
"orbitals": ["S", "S", "S", "P", "P", "D"],
"exponents": [
[2940.0, 441.2, 100.5, 28.43, 9.169, 3.196, 1.159, 0.1811, 0.0589],
[2940.0, 441.2, 100.5, 28.43, 9.169, 3.196, 1.159, 0.1811, 0.0589],
[2940.0, 441.2, 100.5, 28.43, 9.169, 3.196, 1.159, 0.1811, 0.0589],
[3.619, 0.711, 0.1951, 0.06018],
[3.619, 0.711, 0.1951, 0.06018],
[0.2354],
],
"coefficients": [
[
0.00068,
0.005236,
0.026606,
0.099993,
0.269702,
0.451469,
0.295074,
0.012587,
-0.003756,
],
[
-0.000123,
-0.000966,
-0.004831,
-0.019314,
-0.05328,
-0.120723,
-0.133435,
0.530767,
0.580117,
],
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
[0.029111, 0.169365, 0.513458, 0.479338],
[0.0, 0.0, 0.0, 1.0],
[1.0],
],
},
"B": {
"orbitals": ["S", "S", "S", "P", "P", "D"],
"exponents": [
[4570.0, 685.9, 156.5, 44.47, 14.48, 5.131, 1.898, 0.3329, 0.1043],
[4570.0, 685.9, 156.5, 44.47, 14.48, 5.131, 1.898, 0.3329, 0.1043],
[4570.0, 685.9, 156.5, 44.47, 14.48, 5.131, 1.898, 0.3329, 0.1043],
[6.001, 1.241, 0.3364, 0.09538],
[6.001, 1.241, 0.3364, 0.09538],
[0.343],
],
"coefficients": [
[
0.000696,
0.005353,
0.027134,
0.10138,
0.272055,
0.448403,
0.290123,
0.014322,
-0.003486,
],
[
-0.000139,
-0.001097,
-0.005444,
-0.021916,
-0.059751,
-0.138732,
-0.131482,
0.539526,
0.580774,
],
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
[0.035481, 0.198072, 0.50523, 0.479499],
[0.0, 0.0, 0.0, 1.0],
[1.0],
],
},
"C": {
"orbitals": ["S", "S", "S", "P", "P", "D"],
"exponents": [
[6665.0, 1000.0, 228.0, 64.71, 21.06, 7.495, 2.797, 0.5215, 0.1596],
[6665.0, 1000.0, 228.0, 64.71, 21.06, 7.495, 2.797, 0.5215, 0.1596],
[6665.0, 1000.0, 228.0, 64.71, 21.06, 7.495, 2.797, 0.5215, 0.1596],
[9.439, 2.002, 0.5456, 0.1517],
[9.439, 2.002, 0.5456, 0.1517],
[0.55],
],
"coefficients": [
[
0.000692,
0.005329,
0.027077,
0.101718,
0.27474,
0.448564,
0.285074,
0.015204,
-0.003191,
],
[
-0.000146,
-0.001154,
-0.005725,
-0.023312,
-0.063955,
-0.149981,
-0.127262,
0.544529,
0.580496,
],
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
[0.038109, 0.20948, 0.508557, 0.468842],
[0.0, 0.0, 0.0, 1.0],
[1.0],
],
},
"N": {
"orbitals": ["S", "S", "S", "P", "P", "D"],
"exponents": [
[9046.0, 1357.0, 309.3, 87.73, 28.56, 10.21, 3.838, 0.7466, 0.2248],
[9046.0, 1357.0, 309.3, 87.73, 28.56, 10.21, 3.838, 0.7466, 0.2248],
[9046.0, 1357.0, 309.3, 87.73, 28.56, 10.21, 3.838, 0.7466, 0.2248],
[13.55, 2.917, 0.7973, 0.2185],
[13.55, 2.917, 0.7973, 0.2185],
[0.817],
],
"coefficients": [
[0.0007, 0.005389, 0.027406, 0.103207, 0.278723, 0.44854, 0.278238, 0.01544, -0.002864],
[
-0.000153,
-0.001208,
-0.005992,
-0.024544,
-0.067459,
-0.158078,
-0.121831,
0.549003,
0.578815,
],
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
[0.039919, 0.217169, 0.510319, 0.462214],
[0.0, 0.0, 0.0, 1.0],
[1.0],
],
},
"O": {
"orbitals": ["S", "S", "S", "P", "P", "D"],
"exponents": [
[11720.0, 1759.0, 400.8, 113.7, 37.03, 13.27, 5.025, 1.013, 0.3023],
[11720.0, 1759.0, 400.8, 113.7, 37.03, 13.27, 5.025, 1.013, 0.3023],
[11720.0, 1759.0, 400.8, 113.7, 37.03, 13.27, 5.025, 1.013, 0.3023],
[17.7, 3.854, 1.046, 0.2753],
[17.7, 3.854, 1.046, 0.2753],
[1.185],
],
"coefficients": [
[0.00071, 0.00547, 0.027837, 0.1048, 0.283062, 0.448719, 0.270952, 0.015458, -0.002585],
[
-0.00016,
-0.001263,
-0.006267,
-0.025716,
-0.070924,
-0.165411,
-0.116955,
0.557368,
0.572759,
],
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
[0.043018, 0.228913, 0.508728, 0.460531],
[0.0, 0.0, 0.0, 1.0],
[1.0],
],
},
"F": {
"orbitals": ["S", "S", "S", "P", "P", "D"],
"exponents": [
[14710.0, 2207.0, 502.8, 142.6, 46.47, 16.7, 6.356, 1.316, 0.3897],
[14710.0, 2207.0, 502.8, 142.6, 46.47, 16.7, 6.356, 1.316, 0.3897],
[14710.0, 2207.0, 502.8, 142.6, 46.47, 16.7, 6.356, 1.316, 0.3897],
[22.67, 4.977, 1.347, 0.3471],
[22.67, 4.977, 1.347, 0.3471],
[1.64],
],
"coefficients": [
[
0.000721,
0.005553,
0.028267,
0.106444,
0.286814,
0.448641,
0.264761,
0.015333,
-0.002332,
],
[
-0.000165,
-0.001308,
-0.006495,
-0.026691,
-0.07369,
-0.170776,
-0.112327,
0.562814,
0.568778,
],
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
[0.044878, 0.235718, 0.508521, 0.45812],
[0.0, 0.0, 0.0, 1.0],
[1.0],
],
},
"Ne": {
"orbitals": ["S", "S", "S", "P", "P", "D"],
"exponents": [
[17880.0, 2683.0, 611.5, 173.5, 56.64, 20.42, 7.81, 1.653, 0.4869],
[17880.0, 2683.0, 611.5, 173.5, 56.64, 20.42, 7.81, 1.653, 0.4869],
[17880.0, 2683.0, 611.5, 173.5, 56.64, 20.42, 7.81, 1.653, 0.4869],
[28.39, 6.27, 1.695, 0.4317],
[28.39, 6.27, 1.695, 0.4317],
[2.202],
],
"coefficients": [
[
0.000738,
0.005677,
0.028883,
0.10854,
0.290907,
0.448324,
0.258026,
0.015063,
-0.0021,
],
[
-0.000172,
-0.001357,
-0.006737,
-0.027663,
-0.076208,
-0.175227,
-0.107038,
0.56705,
0.565216,
],
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
[0.046087, 0.240181, 0.508744, 0.45566],
[0.0, 0.0, 0.0, 1.0],
[1.0],
],
},
}
basis_sets = {
"sto-3g": STO3G,
"6-31g": POPLE631G,
"6-311g": POPLE6311G,
"cc-pvdz": CCPVDZ,
}
[docs]def load_basisset(basis, element):
r"""Extracts basis set data from the Basis Set Exchange library.
Args:
basis (str): name of the basis set
element (str): atomic symbol of the chemical element
Returns:
dict[str, list]: dictionary containing orbital names, and the exponents and contraction
coefficients of a basis function
**Example**
>>> basis = '6-31g'
>>> element = 'He'
>>> basis = qml.qchem.load_basisset(basis, element)
>>> basis
{'orbitals': ['S', 'S'],
'exponents': [[38.421634, 5.77803, 1.241774], [0.297964]],
'coefficients': [[0.04013973935, 0.261246097, 0.7931846246], [1.0]]}
"""
try:
# pylint: disable=import-outside-toplevel, unused-import, multiple-imports
import basis_set_exchange as bse
except ImportError as Error:
raise ImportError(
"This feature requires basis_set_exchange. "
"It can be installed with: pip install basis-set-exchange."
) from Error
orbital_map = {
"[0]": "S",
"[0, 1]": "SP",
"[0, 1, 2]": "SPD",
"[1]": "P",
"[2]": "D",
"[3]": "F",
"[4]": "G",
"[5]": "H",
"[6]": "I",
}
atomic_number = atomic_numbers.get(element, None)
if atomic_number is None:
raise ValueError(f"Requested element {element} doesn't exist in the periodic table.")
data = bse.get_basis(basis)["elements"][str(atomic_number)]["electron_shells"]
orbitals = []
exponents = []
coefficients = []
for term in data:
if orbital_map[str(term["angular_momentum"])] == "SP":
orbitals.append(["S", "P"])
else:
orbitals.append(
[orbital_map[str(term["angular_momentum"])]] * len(term["coefficients"])
)
exponents.append(
[list(map(float, item)) for item in [term["exponents"]] * len(term["coefficients"])]
)
coefficients.append([list(map(float, item)) for item in term["coefficients"]])
return {
"orbitals": list(itertools.chain(*orbitals)),
"exponents": list(itertools.chain(*exponents)),
"coefficients": list(itertools.chain(*coefficients)),
}
_modules/pennylane/qchem/basis_data
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