Model
The model for the quantum chemistry calculation.
Attributes:
| Name | Type | Description |
|---|---|---|
method |
str
|
The name of the method to be used in the calculation. Named according to the convention of the program being called. If an MM calculation then the name of the force field. |
basis |
Optional[str]
|
The name of the basis set to be used in the calculation. Named according to the convention of the program being called. |