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Administrator criteria, to optimize to an excited state instead of the ground state, or to calculate additional properties. NOTE: Other properties that you might specify through the keywords section of the dialog box may affect the outcome. For more information see “Using Keywords” on page 166. s To optimize a transition state: 1. Choose Optimize to Transition State from the MOPAC Interface submenu of the Calculations menu. The MOPAC Interface dialog box appears. 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. 2. On the Job and Theory tab select a Method and Wave Function. NOTE: Unless you are an experienced 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 that you want to use to modify the optimization. 5. Click Run. The information about the model and the keywords are sent to MOPAC. If you have selected Send Back Output, the Output window appears. 178•MOPAC Computations CambridgeSoft Optimize to Transition State
The Output window displays intermediate messages about the status of the minimization. A message appears if the minimization terminates abnormally, usually due to a poor starting conformation. The following contains keywords automatically sent to MOPAC and some additional keywords you can use to affect convergence. Keyword Description Keyword LET RECALC=5 Description Overrides safety checks to make the job run faster (or further). Use this keyword if the optimization has trouble converging to a transition state. EF GEO-OK MMOK RMAX=n.nn RMIN=n.nn PRECISE Automatically sent to MOPAC to specify the use of the Eigenvector Following minimizer. Automatically sent to MOPAC to override checking of the Z-matrix. Automatically sent to MOPAC to specify Molecular Mechanics correction for amide bonds. Use the additional keyword NOMM to turn this keyword off. The calculated/predicted energy change must be less than n.nn. The default is 4.0. the calculated/predicted energy change must be more than n.n. The default value is 0.000. Runs the SCF calculations using a higher precision so that values do not fluctuate from run to run. For descriptions of error messages reported by MOPAC see Chapter 11, pages 325–331, in the MOPAC manual. To interrupt a minimization that is in progress: • Click Stop in the Movie Controller. Example: Locating the Eclipsed Transition State of Ethane Build a model of ethane: 1. From the File menu, choose New Model 2. Double-click in the model window. A text box appears. 3. Type CH3CH3 and press the Enter key. A model of ethane appears. 4. Select the Rotation tool. 5. Click the arrow next to the Rotation tool, and drag down the Rotation dial. click here to open the Rotation dial dihedral rotators ChemOffice 2005/Chem3D MOPAC Computations • 179 Optimize to Transition State
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