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Administrator C(2)-C(3)-C(4) bond angles have values of 123.9°, much closer to the optimal value of 122.0°. The Bend and Non-1,4 van der Waals terms for trans-2- butene are smaller, therefore trans-2-butene has a lower steric energy than cis-2-butene. Showing Used Parameters You can display all parameters used in an MM2 calculation in the Output window. The list includes a quality assessment of each parameter. Highest quality empirically-derived parameters are rated as 4 while a lowest quality rating of 1 indicates that a parameter is a “best guess” value. To show the used Parameters: • From the MM2 submenu of the Calculations menu, choose Show Used Parameters. The parameters appear in the Output window. Repeating an MM2 Computation After you perform an MM2 computation, you can repeat the job as follows: 1. Choose Repeat MM2 Job from the MM2 submenu of the Calculations menu, The appropriate dialog box appears. 2. Change parameters if desired and click Run. The computation proceeds. Using .jdf Files The job type and settings are saved in a .jdf file if you click the Save As button on the dialog box before running a computation. You can then run these computations in a different work session. To run a previously created MM2 job: 1. Choose Run MM2 Job from the MM2 submenu of the Calculations menu. 2. Choose the file and click Open. The dialog box for the appropriate computation appears. 3. Change parameters if desired and click Run. 160•MM2 and MM3 Computations CambridgeSoft Showing Used Parameters
Chapter 10: MOPAC Computations Overview MOPAC is a molecular computation application developed by Dr. James Stewart and supported by Fujitsu Corporation that features a number of widely-used, semi-empirical methods. It is available in two versions, Professional and Ultra. MOPAC Pro allows you to compute properties and perform simple (and some advanced) energy minimizations, optimize to transition states, and compute properties. The CS MOPAC Pro implementation supports MOPAC sparkles, has an improved user interface, and provides faster calculations. It is included in some versions of Chem3D, or may be purchased as an optional addin. MOPAC Ultra is the full MOPAC implementation, and is only available as an optional addin. The CS MOPAC Ultra implementation provides support for previously unavailable features such as MOZYME and PM5 methods. In both cases, you need a separate installer to install the MOPAC application. Once installed, either version of MOPAC will work with either version of Chem3D. NOTE: If you have CS MOPAC installed on your computer from a previous Chem3D or ChemOffice installation, upgrading to version 9.0.1 will NOT remove your existing MOPAC installation. Chem3D will continue to support it, even if the update version does not include CS MOPAC. Installing either of the CS MOPAC 2002 versions will replace the existing MOPAC installation. CS MOPAC provides a graphical user interface that allows you to perform MOPAC computations directly on the model in the Chem3D model window. As a computation progresses, the model changes appearance to reflect the computed result. In this section: • A brief review of semi-empirical methods • MOPAC Keywords used in CS MOPAC • Electronic configuration (includes using MOPAC sparkles) • Optimizing Geometry • Using MOPAC Properties • Using MOPAC files • Computation procedures, with examples. • Minimizing Energy • Computing Properties • Optimizing to a Transition State • Computing Properties • Examples • Locating the Eclipsed Transition State of Ethane • The Dipole Moment of Formaldehyde • Comparing Cation Stabilities in a Homologous Series of Molecules • Analyzing Charge Distribution in a Series Of Mono-substituted Phenoxy Ions • Calculating the Dipole Moment of meta- Nitrotoluene • Comparing the Stability of Glycine Zwitterion in Water and Gas Phase • Hyperfine Coupling Constants for the Ethyl Radical • RHF Spin Density for the Ethyl Radical ChemOffice 2005/Chem3D MOPAC Computations • 161
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