Ever wonder what’s in some of the numerous checkpoint files you have accumulated or which checkpoint file of several is the one you want? The chkchk utility will show you information about the job that created a checkpoint file. The first two extracted items in its output are the title and route sections from the job:
- Read Checkpoint File Gaussian Free
- Read Checkpoint File Gaussian Download
- Read Checkpoint File Gaussian Pdf
- Read Checkpoint File Gaussian Software
The lines following the title and route sections indicate what data is present in the checkpoint file. In this case, the data from the various steps of the optimization and the force constants from the frequency calculation are present, as well as the results of the latter. These force constants can be used for a later optimization with a more accurate model chemistry (e.g., TD in this case).
Read Checkpoint File Gaussian Free
This example demonstrates the importance of using the title section to specify details about the job. The route section alone may be enough for you to identify the contents of a particular checkpoint file, but putting full details in the title section makes it even easier.
Read Checkpoint File Gaussian Download
The surface data may be generated from a Gaussian checkpoint file or be read in from a cube file. Note that there are two steps involved in actually displaying a surface: Obtaining a cube by generating it or reading it in. Generating the actual surface for display.
Specifies that the geometry is to be taken from the checkpoint file and that modifications will be made to it. A total of two input sections will be read: the first contains the charge and multiplicity, and the second contains alterations to the retrieved geometry. Note that in Gaussian 03, Modi is the shortest valid abbreviation for this keyword. Gaussian formatted checkpoint file format (fch, fchk, fck)¶ A formatted text file containing the results of a Gaussian calculation. Currently supports reading molecular geometries from fchk files. It allows you to display various chemical data in three dimensions. The surface data may be generated from a Gaussian checkpoint file or be read in from a cube file. Note that there are two steps involved in actually displaying a surface: Obtaining a cube by generating it or reading it in. Generating the actual surface for display.
Read Checkpoint File Gaussian Pdf
You can also retrieve the geometry stored in the checkpoint file using the -p option to chkchk, which gives you much of the data in the form of an input file. In addition to the structure, its output also includes the cartesian force constants if present (for Opt=FCCards)
and the MOs (for Guess=Cards). Note that the output may need some editing before using. See the Gaussian 16 User’s Reference for more information about chkchk-p.
and the MOs (for Guess=Cards). Note that the output may need some editing before using. See the Gaussian 16 User’s Reference for more information about chkchk-p.
Read Checkpoint File Gaussian Software
Last updated on: 15 August 2016.