Specification of TURBOMOLE geometry

TURBOMOLE geometries can be converted into MOPAC input data sets by adding the standard three lines at the beginning of the geometry.

 Example of a MOPAC input data set that uses the TURBOMOLE geometry specification:

Line 1:  PM6
Line 2:  Ammonia
Line 3:  In TURBOMOLE format
Line 4:  $coord
Line 5:       .00000000000000       .00000000000000       .54561506935122      n
Line 6:      -.87806233111566      1.52084856970468      -.18187168978374      h
Line 7:      -.87806233111566     -1.52084856970468      -.18187168978374      h
Line 8:      1.75612466223131       .00000000000000      -.18187168978374      h
Line 9:  $end
Line 10:

Lines 1, 2, and 3 are normal MOPAC lines. Line 1 is keywords, lines 2 and 3 are comments
Line 4 consists of the TURBOMOLE text "$coord" This line is ignored by MOPAC. It does not need to be present.
Lines 5-8 are the geometry definition.  Coordinates are in atomic units.  The chemical symbol follows the Cartesian  coordinate for each atom.
Line 9 consists of the TURBOMOLE text "$end" This line is ignored by MOPAC. It does not need to be present.
Line 10 is the normal blank line that indicates the end of a MOPAC input data set.

By default, geometries are flagged for optimization.  To prevent this, use keywords such as 1SCF or NOOPT.