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Administrator Repeating a Gaussian Job After you perform a Gaussian calculation, you can repeat the job as follows: 1. From the Gaussian submenu, choose Repeat [name of computation]. The appropriate dialog box appears. 2. Change parameters if desired and click Run. The computation proceeds. Running a Gaussian Job Chem3D enables you to select a previously created Gaussian job description file (.jdf). The .jdf file can be thought of as a set of Settings that apply to a particular dialog box. You can create a .jdf file from the dialog box of any of the Gaussian calculations (Minimize Energy, Optimize to Transition State) by clicking Save As after all Settings for the calculation have been set. For more information about .jdf files see “Job Description File Formats” on page 122. To run a Gaussian job: 1. From the Gaussian submenu, choose Run Gaussian Job. The Open dialog box appears. 2. Select the file to run. The dialog box corresponding to the type of job (Minimize Energy, Compute Properties, and so on.) saved within the file appears. 3. Click Run. 4. 200•Gaussian Computations CambridgeSoft Repeating a Gaussian Job
Chapter 12 : Computations GAMESS Overview The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package maintained by the Gordon research group at Iowa State University. It computes wavefunctions using RHF, ROHF, UHF, GVB, and MCSCF. CI and MP2 energy corrections are available for some of these. GAMESS is a command-line application, which requires a user to type text-based commands and data. Chem3D serves as a front-end graphical user interface (GUI), allowing you create and run GAMESS jobs from within Chem3D. Installing GAMESS You must download and install the GAMESS application separately. You can download the GAMESS application and documentation from the following web site: http://www.msg.ameslab.gov/GAMESS/ GAMESS.html GAMESS Minimize Energy To perform a GAMESS Minimize Energy computation on a model: 1. From the Calculations menu, point to Gamess and choose Minimize Energy. The Minimize Energy dialog box appears with the Theory tab displayed. 2. Use the tabs to customize your computation. See the following sections for details. 3. Click Run. The Theory Tab Use the Theory tab to specify the combination of basis set and particular electronic structure theory. By default, this tab is optimized for setting up ab initio computations. For more detailed information, see the $BASIS section of the GAMESS documentation. ChemOffice 2005/Chem3D GAMESS Computations • 201 Installing GAMESS
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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 Connection Table . .
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Administrator Specifying Properties
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Administrator Undoing Changes . . .
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Administrator Atom Properties . . .
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Administrator 1. Right-click in the
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Administrator 2. Click the ChemDraw
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Administrator Tutorial 7: Docking M
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CAMBRIDGESOFT ChemOffice Desktop to
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CS Software Problem Report For fast
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