Unless explicitly specified, RHF is used for singlet and UHF is used for higher multiplicity. Specify additional charge and spin multiplicity. Specify a concise output that only outputs important information and results. The execution time at the start and end of each link, and the information on convergence of SCF are output. Specify the beginning of the route section. It is also possible to specify units of KB, MB, GB, KW, MB, GW. Specify the amount of dynamic memory in 8 bytes words. Specify the parallel number(Number of CPU cores used). Restore the default state to the factory condition with Save as Default ‣ Clear Default Settings. Save the current state as the default state with Save as Default button. Return to the default state with Reset button. To set up the calculations immediately after setting Run button, once to return to the main window please press OK button. Run a calculation or generate a file with your settings. Click the arrow to the right of the button to recall settings used in the past on the same project or Winmostar. For structure scan, select %WM_STRUCT% for Target Variable when the animation appears in the molecule display area (e.g., when you open an SDF file).Īfter the scan calculation is finished, use File ‣ Project ‣ Scan Results to tabulate the calculation results. Then, enter %WM_SCAN1% in the parameters you want to set in the Workflow Settings window or Keyword Settings window. For parameter scans, select %WM_SCAN1% for the Target Variable and enter the parameters you wish to set for %WM_SCAN1% in each row of the Values. It allows you to run multiple calculations where only certain parameters differ (parameter scan) or run calculations with the same parameters for multiple structures (structure scan).Ĭlick Config to open the configuration window for the scan calculation. This feature requires the purchase of an add-on. Local jobs in project mode will use the binary specified in Gaussian in Tools ‣ Preferences ‣ Program Path. Sets up and executes the Gaussian computation flow in project mode. How to adjust the atomic and molecular structure display
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