Optimisation by frozen coordinate

[reza.omidyan]

Hello
I will appreciate if you direct me to solve this problem:
Using the Turbomole, I want to find a potential barrier by scanning an out of plan angle. this should be done by a geometry optimization. Indeed I want to do the optimization by scanning an special out of plan  angle and the other coordinates be free.
So a clear explanation about this kind of calculations by TURBOMOLE that can not be found by its Manual is needed.
Thanks

[christof.haettig]

One way to do such scans are:
  * start define and enter the geometry menu
      - use the internal coordinate menu ("i") to define the special out-of-plane angle needed for your scan
        (the definitions for internal coordinate type available in TM are described in the manual)
        define the angle as a "frozen" internal coordinate
     - leave the internal coordinate menu and use then the "ired" option to augment your special out-of-plane
        coordinate with a set of redundant internal coordinate to a complete coordinate set
     - finish define and check that in the file coord the correct out-of-plane-angle is marked as a frozen of fixed
       coordinate
  * run jobex as usual