This protocol automates repeating calculations along a series of geometries (geometry keyword should point to .xyz file with multiple entries).

Scan modes

Two different scan modes are available:

Geometry file

The geometry file should be an .xyz wile with multiple entries. A following extension is implemented: if the comment (second line) in the .xyz file starts with "scan:", the rest of the line is printed in the cuby output before each result. If the value of the scanned coordinate is used, the output then becomes a nice table ready for processing / plotting.

Scan generators

Optionally, the scan can be generated by Cuby. The generator is called using keyword ::scan_generator:: and set up using keyword ::scan_generator_setup::. Following generators are avilable:

Examples are provided below for each generator.