Closed robertodr closed 3 years ago
We can now read input from a QCSchema-compliant JSON file:
{ "molecule": { "geometry": [ 4.01376695e+00, -4.20940270e-01, 4.13283000e-03, 2.37659705e+00, -2.06988695e+00, -7.11878700e-02, 3.23930049e+00, 2.02346393e+00, 3.39489300e-02, 6.09063455e+00, -5.93154800e-01, 5.36379900e-02, 1.40721479e+00, 2.12118734e+00, -1.08338000e-02, -4.04214497e+00, 3.45322880e-01, -3.30928800e-02, -2.55773675e+00, 2.13450991e+00, -1.37099600e-02, -3.05560778e+00, -2.01961834e+00, 6.48213900e-02, -6.12485749e+00, 3.30420500e-01, -1.20082650e-01, -1.22314224e+00, -1.95250094e+00, 1.40055160e-01 ], "symbols": ["C", "O", "O", "H", "H", "C", "O", "O", "H", "H"], "molecular_charge": 0, "molecular_multiplicity": 1, "atomic_numbers": [6, 8, 8, 1, 1, 6, 8, 8, 1, 1] }, "model": { "method": "B3LYP", "basis": "6-31G(d)" }, "keywords": { "bond_index": null, "s6": 0.0, "rs6": 0.0, "s8": 0.0, "a1": 0.0, "a2": 0.0, "damp": "zero", "threebody": false, "intermolecular": false, "pairwise": false, "verbose": 1 } }
Note that all quantities in JSON are always in atomic units.
I approve but I was not requested for review :)
We can now read input from a QCSchema-compliant JSON file:
Note that all quantities in JSON are always in atomic units.