Download ChemBio3D v.14 User Guide

ChemBio3D 14.0
Display Every Iter-
Displays the minimization at
ation
each iteration in the calculation.
Increases the time to minimize
the structure.
Show Output in Note-
Sends the output to a text file.
pad
Send Back Output
Displays each measurement in
the Output window.
Increases the time to minimize
the structure.
Optimize to transition state.
To optimize your model to a transition state, use a conformation that is as close to the transition state as possible.
Do not use a local or global minimum, because the algorithm cannot effectively move the geometry from that starting
point. See also "Example" on page 114.
To optimize a transition state:
1. Go to Calculations>MOPAC Interface>Optimize to Transition State. The CS MOPAC Interface dialog box
appears.
2. On the Job & Theory tab select a Method and Wave Function.
Note: Unless you are an experienced CS MOPAC user, use the Transition State defaults.
3. On the Properties tab, select the properties you wish to calculate from the final optimized conformation.
4. On the General tab, type any additional keywords to use.
5. Click Run. The information about the model and the keywords are sent to CS MOPAC. If you have selected Send
Back Output, the Output window appears.
The Output window displays the status throughout the minimization.
The table below contains keywords sent to CS MOPAC and some other keywords you can use to affect convergence.
Chapter 6: Computational Engines
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