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Section %coord

This section defines the molecular structure. If the coord file does not exist, Tmole will read in the cartesian coordinates from turbo.in and will write them to the newly generated coord file.

syntax:
%coord options
coordinates


Available options:

tmxyz
TURBOMOLE format in a.u (default).
xyz
xyz format in Ångstrøm.
gauzmat
a Z-matrix as in GAUSSIAN is used (distances in Ångstrøm and angles in degree). You can generate the Z-matrix with Molden. For more information about Molden see:
(http://www.cmbi.ru.nl/molden/molden.html).


TURBOMOLE