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: $end Line 10:
Lines 1, 2, and 3 are normal MOPAC lines. Line 1 is keywords, lines 2 and 3
Line 4 consists of the TURBOMOLE text "$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.