| Property | Value |
|---|---|
| File extension | .qchem |
| Coordinate units | Ångström |
| Supports periodicity | No |
| Supports charge/spin | Yes |
| Format hint | qchem |
Note
Reference: Q-Chem manual
The Q-Chem molecule format specifies molecular geometry within a $molecule block.
$molecule
charge multiplicity
element x y z
element x y z
...
$end
Elements can be specified by:
- Element symbols (e.g., C, H, O)
- Atomic numbers (e.g., 6, 1, 8)
Caffeine molecule:
$molecule
0 1
C 1.07320000000000 0.04890000000000 -0.07570000000000
N 2.51370000000000 0.01260000000000 -0.07580000000000
C 3.35200000000000 1.09590000000000 -0.07530000000000
N 4.61900000000000 0.73030000000000 -0.07550000000000
C 4.57910000000000 -0.63140000000000 -0.07530000000000
C 3.30130000000000 -1.10260000000000 -0.07520000000000
C 2.98070000000000 -2.48690000000000 -0.07380000000000
O 1.82530000000000 -2.90040000000000 -0.07580000000000
N 4.11440000000000 -3.30430000000000 -0.06940000000000
C 5.45170000000000 -2.85620000000000 -0.07240000000000
O 6.38930000000000 -3.65970000000000 -0.07230000000000
N 5.66240000000000 -1.47680000000000 -0.07490000000000
C 7.00950000000000 -0.93650000000000 -0.07520000000000
C 3.92060000000000 -4.74090000000000 -0.06160000000000
H 0.73400000000000 1.08790000000000 -0.07500000000000
H 0.71240000000000 -0.45700000000000 0.82340000000000
H 0.71240000000000 -0.45580000000000 -0.97550000000000
H 2.99300000000000 2.11760000000000 -0.07480000000000
H 7.76530000000000 -1.72630000000000 -0.07590000000000
H 7.14860000000000 -0.32180000000000 0.81970000000000
H 7.14800000000000 -0.32080000000000 -0.96950000000000
H 2.86500000000000 -5.02320000000000 -0.05830000000000
H 4.40230000000000 -5.15920000000000 0.82840000000000
H 4.40020000000000 -5.16930000000000 -0.94780000000000
$end
The following features are currently not supported:
Note
Feel free to contribute support for missing features or bring missing features to our attention by opening an issue.