| Property | Value |
|---|---|
| File extensions | .qcjson, .json |
| Coordinate units | Bohr (atomic units) |
| Supports periodicity | Yes (via extras.periodic.lattice) |
| Supports bonds | Yes (via connectivity) |
| Supports charge/spin | Yes |
| Format hint | qcschema |
Note
Requires JSON support (jonquil dependency)
Note
QCSchema is a JSON-based format standardized by the Molecular Sciences Software Institute (MolSSI) for quantum chemistry data interchange.
| Schema | Description |
|---|---|
qcschema_molecule |
Molecular geometry and properties |
qcschema_input |
Complete calculation input (molecule extracted) |
| Field | Description |
|---|---|
symbols |
Element symbols array |
geometry |
Coordinates in Bohr (flattened [x1,y1,z1,x2,y2,z2,…]) |
molecular_charge |
Total charge |
molecular_multiplicity |
Spin multiplicity |
connectivity |
Bond connectivity (atom1, atom2, bond_order) |
Caffeine molecule in qcschema_molecule format:
{
"schema_version": 2,
"schema_name": "qcschema_molecule",
"provenance": {
"creator": "mctc-lib",
"version": "0.2.3",
"routine": "mctc_io_write_qcschema::write_qcschema"
},
"symbols": [
"C", "N", "C", "N", "C", "C", "C", "O", "N", "C", "O", "N",
"C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"
],
"geometry": [
2.0280536328008760E+00, 9.2407587256767454E-02,-1.4305223630546618E-01,
4.7502035191684326E+00, 2.3810543955731494E-02,-1.4324120887654343E-01,
6.3343605825088858E+00, 2.0709504064354083E+00,-1.4229634602115726E-01,
8.7286430580574415E+00, 1.3800666865770403E+00,-1.4267429116331171E-01,
8.6532430021976250E+00,-1.1931728137816557E+00,-1.4229634602115726E-01,
6.2385514889727283E+00,-2.0836115686975827E+00,-1.4210737345008001E-01,
5.6327054260991156E+00,-4.6995588701197342E+00,-1.3946175745499875E-01,
3.4493163398727531E+00,-5.4809604515240968E+00,-1.4324120887654343E-01,
7.7750874644017181E+00,-6.2442206661050452E+00,-1.3114696432760045E-01,
1.0302217657417570E+01,-5.3974345751079591E+00,-1.3681614145991747E-01,
1.2074024483837716E+01,-6.9158291837135346E+00,-1.3662716888884024E-01,
1.0700382864677302E+01,-2.7907469296685923E+00,-1.4154045573684831E-01,
1.3246032369658721E+01,-1.7697281281382971E+00,-1.4210737345008001E-01,
7.4088586216540389E+00,-8.9590006222005893E+00,-1.1640710378357619E-01,
1.3870586717068980E+00, 2.0558326007492296E+00,-1.4172942830792554E-01,
1.3462405963542154E+00,-8.6360464982295970E-01, 1.5560001502499454E+00,
1.3462405963542154E+00,-8.6133697897003281E-01,-1.8434274308584184E+00,
5.6559490523416152E+00, 4.0016831651315083E+00,-1.4135148316577109E-01,
1.4674287061860456E+01,-3.2622334945062916E+00,-1.4343018144762065E-01,
1.3508893216027154E+01,-6.0811373372653921E-01, 1.5490081651200875E+00,
1.3507759380600691E+01,-6.0622400801576681E-01,-1.8320890765937843E+00,
5.4140641613627567E+00,-9.4924701903516215E+00,-1.1017100893802745E-01,
8.3191394965330758E+00,-9.7494728870166600E+00, 1.5654487788038070E+00,
8.3151710725404531E+00,-9.7685591166954602E+00,-1.7910820286700244E+00
],
"molecular_charge": 0,
"connectivity": [
[ 0, 1, 1],
[ 1, 2, 4],
[ 2, 3, 4],
[ 3, 4, 4],
[ 1, 5, 1],
[ 4, 5, 4],
[ 5, 6, 1],
[ 6, 7, 2],
[ 6, 8, 1],
[ 8, 9, 1],
[ 9,10, 2],
[ 4,11, 1],
[ 9,11, 1],
[11,12, 1],
[ 8,13, 1],
[ 0,14, 1],
[ 0,15, 1],
[ 0,16, 1],
[ 2,17, 1],
[12,18, 1],
[12,19, 1],
[12,20, 1],
[13,21, 1],
[13,22, 1],
[13,23, 1]
]
}
Periodic boundary conditions are supported via the extras field.
Lattice vectors are specified in Bohr as a flattened 3×3 array:
"extras": {
"periodic": {
"lattice": [
5.5900366437622173, 0.0000000000000000, 0.0000000000000000,
0.0000000000000000, 8.6808915904526547, 0.0000000000000000,
0.0000000000000000, 0.0000000000000000, 8.6808915904526547
]
}
}
Note
Feel free to contribute support for missing features or bring missing features to our attention by opening an issue.