TURBOMOLE Users Forum

General FAQ => General FAQ => Topic started by: uwe on April 30, 2008, 04:29:23 pm

Title: Constrained optimization / scan along internal coordinates
Post by: uwe on April 30, 2008, 04:29:23 pm
Constrained optimization / scan along internal coordinates

To fix internal coordinates and change the value of fixed internal coordinates to do a potential energy surfaces (PES)  scan in TURBOMOLE, one can use either Pulay's internal coordinates (iaut in define), or the redundant internal coordinates (ired in define).

To fix an internal coordinate:

Scan along one internal coordinate:



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