38.7.1 STEP -- setting the point spacing

STEP,[stepx],[stepy], [stepz]

stepx,stepy, stepz specify the point spacing in each of three axis directions. By default, the value of stepx,stepy, stepz is determined by the number of grid points, the Bragg radii of the atoms, and some related parameters.



molpro@molpro.net 2018-09-25