Restore data for the general case in an ONIOM checkpoint file (i.e., the low-level on the real system). cĬauses the molecular mechanics atom types to appear in the formatted checkpoint file as strings rather than integers. This was the version used with Gaussian 03. Produce a version 2 formatted checkpoint file.
This is also the format used by Gaussian 09. Produce a version 3 formatted checkpoint file, including all features supported in Gaussian 16. Always include the -3 option when moving files between different types of computers (see options).īy default formchk produces a formatted checkpoint file that is backwardly compatible with all previous versions of Gaussian. Use formchk on the originating computer and unfchk on the target computer to create a binary checkpoint file. Note that formatted checkpoint files can be used as a data exchange format between computer platforms. fchk on Unix systems and other computers supporting variable-length extensions. The conventional extension for formatted checkpoint files is. fchk.įor example, the following command will produce the formatted checkpoint file propell.fchk from the checkpoint file propell.chk: If the name of the formatted file is omitted, it defaults to the base name of the checkpoint file with. Where chkpt-file is the name of the binary checkpoint file to be formatted and formatted-file is the name for the resultant output file. (see Options)įormchk has the following syntax: formchk chkpt-file By default, formchk creates a text version of the checkpoint file known as the “formatted checkpoint file.” formchk can also generate “matrix element files” via various options. Formchk converts the data in a Gaussian checkpoint file into formatted forms that are suitable for input into a variety of visualization software.
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