File Format Conversion Keywords in the Jaguar Input File

You can call the program Babel [26] from Jaguar to generate files in any of a variety of formats, although the files produced by Babel contain only geometries, not calculation settings. The output can be generated at the end of each iteration in a geometry optimization or at the end of any job. To generate such an output file, you must set the format keyword for the chosen file type. The format keywords and file types supported are shown in Table 1.

If you want to generate an output file in a particular format only at the end of a job, you should use a keyword setting of the form babel=outext, where outext is one of the possible format keywords listed in Table 1. You can set babel more than once, using separate babel=outext assignments, if you want to generate several files.

To generate output files at the end of each iteration in an optimization, set the babelg keyword to the appropriate output extension string. Like the babel keyword, the babelg keyword can be set more than once to generate files in several formats.

As files are generated with Babel during Jaguar runs, they are immediately copied back to the relevant output directory. Files generated from jobs with babel keyword settings have names of the form jobname.outext (for instance, h2o.spar), where jobname is the usual job name and outext is the format keyword, which is used as the output extension. Files generated from geometry optimizations with babelg settings have names of the form jobname#.outext, where # is a four-digit number corresponding to the iteration number (for example, 0001 for the first geometry iteration), and all letters in the job name are converted to lower case by Babel. Note that you can use a babelg keyword setting to write structures generated during an optimization as the optimization proceeds.

For either babel or babelg keyword settings, you can use an optional extra extension for the file name by setting babel (or babelg) to a keyword in the form outext.opt, where opt is any extension you want to use. For instance, if you set babel=gzmat.gau in a Jaguar input file called h2o.in, the resulting job would create a Gaussian input file called h2o.gzmat.gau.

You can also convert file formats from the command line using the jaguar babel and jagconvert utilities. See Converting Structure File Formats for information on these utilities.