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Administrator To specify the calculation settings: 1. From the Method list, choose a method. 2. From the Wave Function list, choose a function. 3. From the Basis Set list, choose the basis set. NOTE: To use a Method or Basis Set that is not on the list, type it in the Additional Keywords section on the General tab. For more information, see “Specifying the General Settings” on page 203. 4. From the Diffuse list, select the diffuse function to add to the basis set. 5. Set the Polarization functions. If you select a function for Heavy Atom, also select an H option. 6. Select a Spin Multiplicity value between 1 and 10. The Job Type Tab Use the Job Type tab to set options for display and recording results of calculations. To set the job type options: 1. In the Minimize Energy dialog box, click the Job Type tab. 2. Select the appropriate options: If you want to … Then click … record each iteration as a frame in a movie for later replay view the value of each measurement in the Measurement table calculate using the equivalent to the Gamess keyword Opt=Tight Specifying Properties to Compute Use the Properties tab to specify which properties are computed. The default Population Analysis type is Mulliken. To specify properties: Record Every Iteration Copy Measurements to Output Use Tight Convergence Criteria 1. In the Minimize Energy dialog box, click Properties. If you want to … Then click … watch the minimization process live at each iteration in the calculation Display Every Iteration NOTE: Displaying or recording each iteration adds significantly to the time required to minimize the structure. 202•GAMESS Computations CambridgeSoft Minimize Energy
2. On the Properties tab, set the following options: • Select the properties to calculate • Select the Population Analysis type Specifying the General Settings Use the General tab to customize the calculation to the model. To set the General settings: 1. In the Minimize Energy dialog box, click General. Saving Customized Job Descriptions After you customize a job description, you can save it as a Job Description file to use for future calculations. For more information, see “Job Description File Formats” on page 122. To save a GAMESS job: 1. On the General tab, type the name of the file in the Menu Item Name text box. The name you choose will appear in the GAMESS menu. 2. Click Save As. The Save dialog box appears. 3. Open the folder \Chem3D\C3D Extensions\GAMESS Job. NOTE: You must save the file in the GAMESS Job folder for it to appear in the menu. 2. On the General tab, set the following options: • Select the Solvation model. • Type the dielectric constant for the solvent. The box does not appear for gas-phase computations. • In the Results In box, type or browse to the path to the directory where results are stored. • If desired, add GAMESS keywords to the Additional Keywords dialog box. 4. Select the .jdf or .jdt file type. 5. Click Save. Your custom job description appears in the GAMESS menu. Running a GAMESS Job If you have a previously created an .inp GAMESS job file, you can run the file in Chem3D. To run the job file: 1. From the Calculations menu, point to Gamess and choose Run GAMESS Job. The Open dialog box appears. 2. Type the full path of the GAMESS file or Browse to location. ChemOffice 2005/Chem3D GAMESS Computations • 203 Saving Customized Job Descriptions
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ChemOffice.Com ® ChemOffice ® Che
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License Information ChemOffice, Che
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· Licensed users of ChemOffice Ent
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computer, except as provided below.
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Q: IS IT OK TO COPY MY COLLEAGUE’
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A Guide to CambridgeSoft Manuals An
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Chapter 31: Changes and Audit Trail
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Administrator Tutorial 7: Docking M
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Administrator Connection Table . .
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Administrator Specifying Properties
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Administrator Undoing Changes . . .
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Administrator Chapter 28: Introduci
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Administrator Atom Properties . . .
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Administrator Deleting a Field Type
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Administrator Example 2. . . . . .
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Administrator Reaction Center . . .
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Administrator The Building Toolbar
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Administrator The Calculation Toolb
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Administrator In the Measurements t
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Administrator Tutorial 7: Docking M
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Administrator To save the iteration
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The allyl radical, CH 2 =CHCH 2·,
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Administrator Determine the raw spi
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Administrator atoms are relatively
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Administrator Example 2. Building a
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Administrator copied into blank tab
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Administrator New in Chem3D version
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Administrator To export to MS Word:
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Type of Measurement Permitted Units
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CAMBRIDGESOFT ChemOffice Desktop to
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KNOWLEDGE 21CFR11 Compliance Electr
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RESEARCH & Registration System Chem
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RESEARCH & Inventory Manager Chemic
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CHEMICAL Chemical Databases Referen
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CONSULTING & Consulting & Services
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CS Software Problem Report For fast
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