Scan
Specifies a potential-energy-surface scan. The type of coordinate is determined by the number of indices provided, with 2, 3, and 4 indices corresponding to scans of bond length, bond angle and dihedral, respectively.
Fields
indices-
The atom indices used in the scan.
- Type:
List[int]
- Type:
scan_type-
The type of scan to be performed.
- Type:
ScanTypeEnum - Default:
propagate - Possibilities:
propagate- Computes each step in the scan consecutively.
- Type:
span-
An alternative way to specify the steps in a scan.
- Type: Optional[Span]
steps-
An optional list of steps within the scan.
- Type:
Optional[Array[float]]
- Type: