Name
STEP2 — Specify step size for second coordinate in reaction grid calculation.
Description
In a two dimensional reaction grid calculation, the two parameters to be used in the grid
are defined in the input file by a “-1” as the optimization flags. The step size (in degrees
or Angstroms) to be taken along the first grid parameter is set by
STEP1. The step size to be taken
along the second grid parameter
is to n.n. By default, eleven steps along each parameter are defined, giving a total of 121
points on the grid. The GRID keyword can
be used to adjust number of points in each direction. The input structure always represents
the center point of the generated grid. In a two dimensional reaction grid calculation, the
two parameters to be used in the grid are defined in the input file by a “-1” as the
optimization flags. The step size (in degrees or Angstroms) to be taken along the first grid
parameter is set to n.n. The step size to be taken along the second grid parameter is set by
STEP2. By default, eleven steps along
each parameter are defined, giving a total of 121 points on the grid. The
GRID keyword can be used to adjust number of
points in each direction. The input structure always represents the center point of the
generated grid.
