Read Checkpoint File Gaussian5/1/2021
Write Gaussian Fragment Data and Write PDB Data are enabled by default, but have no effect unless the corresponding items are defined.
![]() The buttons at the bottom of the dialog have the following effects. You will be prompted to save the input file if you have not already done so. The input file is not available for editing until it has been saved with GaussView. Current selections are retained, but the input file is not createdupdated, and no Gaussian job is submitted. The remaining fields in the panel represent common options for the selected job type (Figure 67 shows the ones for an OptFreq calculation). In the latter case, you must repeat the keyword within this field even if it already appears in the route section. GaussView will merge all options for the same keyword within the route section (see Figure 68 for an example). Note that this area is designed only for adding keywords to the route section. Here, weve added the Phase option to the IRC keyword, while another option has been generated with the Calculate Force Constants popup selection. The default method is a ground state, closed shell Hartree-Fock calculation using the 3-21G basis set. For some choices, a fourth field is used to select the specific method of the given type. For example, in Figure 69, the method field is set to DFT, and the fourth field selects the B3LYP functional. The Restricted, Unrestricted, and Restricted-Open selections prepend R, U and RO to the method keyword (respectively). Polarization functions and diffuse functions may be added to the basis set using the corresponding menus in this line. Select the Custom item at the bottom of the basis set menu to select a basis set other than those that can be constructed via the controls in this area. GaussView will select values for these fields based on the molecular structure. Note that if you remove the specification for the name and location of the checkpoint file, you will not be able to visualize output automatically from this job. You can specify the various settings via controls in the Options subpanel. Alternatively, you can edit the Link 0 commands directly using the Edit subpanel. Read Checkpoint File Gaussian Full Path CheckboxThe Full Path checkbox controls whether an absolute path (checked) is used with Chk.
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