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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]
scan_type

The type of scan to be performed.

  • Type: ScanTypeEnum
  • Default: propagate
  • Possibilities:
    • propagate - Computes each step in the scan consecutively.
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]]