TURBOMOLE Users Forum
TURBOMOLE Modules => Define => Topic started by: reza.omidyan on January 07, 2010, 02:20:30 PM
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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
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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