Coordinates

Geometry%xyz

Cartesian atomic coordinates. The option nogeo suppresses using such data. In a Frequencies or continued Linear Transit run, they may be read but will be ignored (i.e. replaced by other coordinates data from the restart file, see below).

In most applications, when coordinates are read (and used) from the restart file, only Cartesian coordinates are retrieved and the corresponding Z-matrix values are computed from them, using the Z-matrix structure defined in the atoms data block. This is one of the reasons why the ATOMS key must be used even when the atomic coordinates are supplied on the restart file.