Chem3D 8.0 Manual - CambridgeSoft

2. Type the full path of the MOPAC file or Browseto the file location.3. Select the appropriate options. For moreinformation about the options see “MinimizeEnergy” on page 151.4. Click Run.A new model window appears displaying theinitial model. The MOPAC job runs and theresults appear.All properties requested for the job appear inthe *.out file. Only iteration messages appearfor these jobs.NOTE: If you are opening a MOPAC file where amodel has an open valence, such as a radical, youcan avoid having the coordinates readjusted byChem3D by turning off Automatically Rectify in theBuilding control panel.NOTE: MOPAC input files that containing multipleinstances of the Z-matrix under examination will notbe correctly displayed in Chem3D. This type ofMOPAC input files includes calculations that use theSADDLE keyword, or model reaction coordinategeometries.Repeating MOPAC JobsAfter you perform a MOPAC calculation, you canrepeat the job as follows:1. From the MM2 menu, choose Repeat [name ofcomputation].The appropriate dialog box appears.2. Change parameters if desired and click Run.The computation proceeds.Running MOPAC JobsChem3D enables you to select a previously createdMOPAC job description file (.jdf). The .jdf file canbe thought of as a set of Settings that apply to aparticular dialog box. For more information about.jdf files see “Chapter 8: Printing and ExportingModels.”To create a .jdf file:1. From the MOPAC menu, choose a calculation.2. After all settings for the calculation arespecified, click Save As.To run a MOPAC job from a .jdf file:1. From the MOPAC menu, choose Run MOPACJob.The Open dialog box appears.2. Select the .jdf file to run.The dialog box corresponding to the type of jobsaved within the file appears.3. Click Run.Creating StructuresFrom .arc FilesWhen you perform a MOPAC calculation, theresults are stored in an .arc file in the followingdirectory: C:/Temp/CSMOPACOutput.Chem3D 8 Chapter 11: MOPAC Computations • 177Repeating MOPAC Jobs