The current schema does not yet have standardized method for specifying a Gaussian (or Slater) AO basis that was used in a calculation for a given molecule. Just to be clear: I'm looking for a way to fully specify a basis set in the output of a calculation, after the calculation has been carried out. This is different from specifying a basis set in the input for a calculation, because in the output you want to know how to interpret quantities expressed in an AO basis. For that you need more information, namely:
Because basis functions are not necessarily centered on nuclei, an array with centers must be included as well.
{"orbital_basis": {
"type": "gto",
"conventions": {
"p": ["x", "y", "z"],
"d": ["d0c", "d1c", "d1s", "d2c", "d2s"],
},
"shells": [
[0, 8, ["s", "s"],
[0.9046E+4, 0.1357E+4, 0.3093E+3, 0.8773E+2, 0.2856E+2, 0.1021E+2, 0.3838E+1, 0.7466],
[0.6996174134E-3, 0.538605463E-2, 0.2739102119E-1, 0.103150592, 0.2785706633, 0.4482948495, 0.2780859284, 0.1543156123E-1],
[-0.304990096E-3, -0.2408026379E-2, -0.1194444873E-1, -0.489259929E-1, -0.1344727247, -0.3151125777, -0.2428578325, 0.1094382207E+1],
],
[0, 1, ["s"], [0.2248], [1.0]],
[0, 1, ["s"], [0.6124E-1], [1.0]],
[0, 3, ["p"],
[0.1355E+2, 0.2917E+1, 0.7973],
[0.5890567677E-1, 0.3204611067, 0.7530420618]],
[0, 1, ["p"], [0.2185], [1.0]],
[0, 1, ["p"], [0.5611E-1], [1.0]],
[0, 1, ["d"], [0.817], [1.0]],
[0, 1, ["d"], [0.23], [1.0]],
[1, 3, ["s"],
[0.1301E+2, 0.1962E+1, 0.4446],
[0.3349872639E-1, 0.2348008012, 0.8136829579]],
[1, 1, ["s"], [0.122], [1.0]],
[1, 1, ["s"], [0.2974E-1], [1.0]],
[1, 1, ["p"], [0.727], [1.0]],
[1, 1, ["p"], [0.141], [1.0]],
[2, 3, ["s"],
[0.1301E+2, 0.1962E+1, 0.4446],
[0.3349872639E-1, 0.2348008012, 0.8136829579]],
[2, 1, ["s"], [0.122], [1.0]],
[2, 1, ["s"], [0.2974E-1], [1.0]],
[2, 1, ["p"], [0.727], [1.0]],
[2, 1, ["p"], [0.141], [1.0]],
[3, 3, ["s"],
[0.1301E+2, 0.1962E+1, 0.4446],
[0.3349872639E-1, 0.2348008012, 0.8136829579]],
[3, 1, ["s"], [0.122], [1.0]],
[3, 1, ["s"], [0.2974E-1], [1.0]],
[3, 1, ["p"], [0.727], [1.0]],
[3, 1, ["p"], [0.141], [1.0]],
],
"centers": [
[-0.0140883131, 0.0845903925, 0.1037711513]
[1.4952113836, 0.0214187375, 0.0445603623]
[-0.5919457779, -1.6621666211, 0.5350312215]
[-0.7075176488, 0.4654193413, -2.0214243076]
]
}}