specifies additional commands which will be added to the
generated control-file. This section has to be the last section except
the %end section . So a TURBOMOLE expert may start only with this section.
Example:
%add_control_commands $marij $scfiterlimit 300 ADD END
%scan
specifies a path along which a potential
curve is calculated. Coords of the starting, final and
intermediate geometries have to be defined in the Z-matrix
format (see option gauzmat in Section %coord). If
remaining coordinates are to be optimized at every scan point,
one needs--for the present implementation--an additional
system of internal coordinates, which contains the mode in
question as a seperate internal.
syntax:
%scan <internal coordinate> <starting point> <increment> <end point>
see Sample inputs in Chapter 14
