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5.2.Use internal coordinates
5.4. Scan along an internal coordinate
The potential energy scan (PES) method can be applied if internal coordinates are defined, and at least one
of them is defined as fixed. Scan will run a couple of geometry optimizations for a range of values of an
internal coordinate.
Note that all fixed internal coordinates will be kept fixed, not just the one that you have defined to be
scanned along! For a one-dimensional scan job, only one internal coordinate should be defined as fixed.
The list of fixed internal coordinates is shown in the PES scan Options section. To define a new fixed internal
coordinates, use the
button. This is not needed if you did that in the builder
already.
The different options how the start geometries are generated are described in the panel itself. Unrelaxed
scans and relaxed scans are possible (single-point or geometry optimization calculations will be done).
We recommend to use the 'Use current structure for all' option, because if one of the steps fail, the remaining
jobs will have problems too otherwise.
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