plotyou get the following menu:
there are 1 data groups $grid manipulate data group(s) $grid a - add another data group m <integer> - modify <integer>th data group m all - modify all data groups d <integer> - delete <integer>th data group d all - delete all data groups off <integer> - switch off <integer>th data group off all - switch off all data groups on <integer> - switch on <integer>th data group on all - switch on all data groups s - scan through data groups * - quit
specify the input orbital / input density : mo <label> - use occupied molecular orbital <label> mo density - use one electron density built from the occupied molecular orbitals lmo <i> - use localized molecular orbital no. <lmo> mao <i> <k> - use modified atomic orbital no. <i> centered on atom no. <k> help - explanation of the syntax for <label> * - quit
a1, e.g., you would enter
mo 5a1. Equivalently you can use localized orbitals from a Boys localization procedure or modified atomic orbitals as obtained in a Roby-Davidson-Ahlrichs-Heinzmann population analysis. In the latter cases you will not have to enter an irrep label, as these orbitals are necessarily in C1 symmetry. Instead you will have to enter the index of the orbital to be plotted (and for option
maothe index of the atom at which it is situated). In all cases you will additionally have to specify the plane in which the amplitudes or densities will be monitored. To do this, you have to declare two vectors which span that plane and the origin of this new coordinate system relative to the one in which the atomic coordinates are given. Furthermore, you will have to create a grid of points on this plane. The orbital amplitude or electron density will then be calculated for every point in this grid. The grid is created by telling define the range to be included along both vectors spanning the plane (where the unit in each direction is the length of the corresponding basis vector) and the number of points to be calculated in this range. It is advantageous to use a wide grid while you test the ranges or planes which give the best results and then to switch to a finer grid for the final calculation. Finally input (MO vector) and output (plot data) files can be specified.
In case you do not want to add a new data group as described above but to change an existing one, you will be asked which one of the specifications you want to modify.