Read Checkpoint File Gaussian
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Read Checkpoint File Gaussian Online
Below is an extract from the Gaussian online manual on how to use the cubegen program. Gaussian includes a standalone utility for generating cubs from the data in a formatted checkpoint file (equivalent to the previous Cube keyword). The value -5 says to read in an arbitrary list of points from standard input. If you did not use%RWF in the original interrupted job to name a read-write file, then you may be able to find the read-write file in the Gaussian scratch directory (specified by the GAUSS_SCRDIR environment variable). It will have the default name assigned by Gaussian, which is of the form Gau-#####. Gaussian formatted checkpoint file format (fchk, fch, fck)¶ A formatted text file containing the results of a Gaussian calculation. Currently supports reading molecular geometries from fchk files. More to come. Horton.io.gaussian – Gaussian LOG and FCHK file fromats¶ class horton.io.gaussian.FCHKFile (filename, field_labels=None) ¶. Bases: dict Arguments: filename The formatted checkpoint file. Optional arguments: field_labels When provided, only these fields are read from the formatted checkpoint file.
Setting Up and Running Gaussian Jobs Setting up and Running Gaussian Jobs This chapter discusses setting up and running Gaussian calculations with GaussView. It deals only with the mechanics of doing so. Consult the Gaussian 09 User’s Reference for detailed information about all Gaussian 09 keywords and options. The Gaussian Calculation Setup Window The first step in producing a Gaussian input file is to build the desired molecule. The bond lengths, bond angles, and dihedral angles for the molecule will be used by GaussView to write a molecular structure for the calculation.
Once this is completed, you can use the Calculate=>Gaussian Calculation Setup menu path to open the Gaussian Calculation Setup dialog. It is illustrated in Figure 67. The Gaussian Calculation Setup Dialog This dialog allows you to set up virtually all types of Gaussian calculations and to submit them from GaussView.
The route section that GaussView is generating appears at the top of the dialog, and it is constantly updated as you make selections in the dialog. The Gaussian Calculation Setup dialog contains several panels, described individually below. The buttons at the bottom of the dialog have the following effects: • Submit: Starts a Gaussian calculation using the current input file.