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Optional Sections

%charge
specifies the charge of the molecule in a.u.
%title
title of the calculation
%add_control_commands

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
$ \vdots$
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 16



TURBOMOLE