Options for File Output from Jaguar

The options available in the Output tab of the Jaguar panel under Write input files in the selected formats are described in this section. These options are presented as a list, from which you can select multiple items with the SHIFT and CTRL keys. These output options generate additional files. For each of the options described below, the relevant file appears in the same directory as the output file. Each file name is in the form jobname.suffix, where the different suffixes for each kind of file are described below.

If you make a setting in the Output tab, the output from the program pre lists the non-default options chosen. This output appears above the molecular geometry output from pre, and gives the non-default values of the keywords referred to in footnotes in this section.

Gaussian input file (.gau)

When this option is selected, a file in the format of a Gaussian input file is created, with the suffix .gau.1 Keyword ip160 = 2 in the gen section. The file information includes the molecular geometry, the basis set name, and the type of calculation to be performed, as well as the molecular charge and the spin multiplicity of the molecule and any relevant effective core potential information. If symmetry is turned off, that setting will be entered into the .gau file.

For more information on setting up Gaussian input files, see Generating Input Files for Gaussian.

GAMESS input file (.gamess)

To write out an input file for the program GAMESS, you can select this option.2 Keyword ip168 = 2 in the gen section. The resultant file’s suffix will be .gamess. The file will include the molecular geometry, the basis set, and some information on the type of calculation to be performed, as well as the molecular charge and the spin multiplicity of the molecule and any relevant effective core potential information.

SPARTAN archive file (.arc)

You can use this option to generate a SPARTAN 4.0 archive file with the suffix .arc.3 Keyword ip165 = 3 in the gen section.

XYZ file (.xyz)

If you set this option, Jaguar creates a file in XYZ format with the suffix .xyz.4 Keyword ip175 = 2 in the gen section. The file contains all geometries generated during the course of the job, except that for solvated geometry optimizations, the file only contains the solvated structures.

Molden orbitals file (.molf)

You can use this option to produce a file with the final orbitals in a format suitable for the program Molden [186].5 Keyword ip90 = 2 in gen section of input file. If you have run a frequency calculation, the normal modes are written to the .molf file.