Other Jaguar Files

Jaguar needs certain types of files in order to run a job. An input file must be created, of course, but additional files specifying the basis functions, data for the initial guesses, dealiasing functions, grids, and cutoffs used during a run are generally necessary as well. Unless other files are specified in the input data, Jaguar uses the files default.basis, default.atomig, default.daf, default.grid, and default.cutoff, which are in the data directory of the Jaguar installation. For many solvation calculations, Jaguar also uses the file pbf_radii.ark. All of these files are provided in the Schrödinger product distribution.

If you want to use other data files than those described above, you can put files whose names and formats match those described above in the directory that contains your input files. When you run a job, you can edit the input file and add BASISFILE, ATOMIGFILE, DAFFILE, GRIDFILE, CUTOFFFILE, or LEWISFILE lines with the names of the files you want to use. See General Description of the Jaguar Input File for more details. You should avoid naming a .cutoff file accurate.cutoff, quick.cutoff, or solvent.cutoff, because the program assumes you are using an outdated file and resets the name to default.cutoff.

This chapter contains descriptions of the basis, atomic initial guess, dealiasing function, grid, cutoff, and Lewis files. Even if you do not plan on creating your own versions of these files, you might want to skim this chapter if you are curious about the methods used in Jaguar.