File Output Keywords in the Jaguar Input File
The file output keywords are used to write files other than the usual log and output files. All but one of these keywords are set to 1 by default, meaning that the file is not created.
The file output keyword ip151 controls whether or not a Jaguar restart file is written. It is the only file output keyword whose default value of 1 indicates that it is on. When ip151 is set to 1, the file restart.in is created in the temp directory for the job at the end of the last completed Jaguar program, writing over any previously generated restart.in file for the job. The file restart.in contains the results from the run, including the new geometry if the run that produced it was a geometry optimization. This input file can therefore be used to restart the calculation. At the end of the job, the restart input file is copied to your local job directory (under the name jobname.01.in, unless that file already exists, otherwise jobname.02.in or jobname.03.in, and so on). To turn off ip151, you must set it to 0.
Setting ip472=2 writes structures at each step of a geometry optimization or an IRC scan to the Maestro-formatted output (.mae) file.
The other file output keywords control whether files for various other programs such as GAMESS are written out during a Jaguar job. The effect of setting each of these keywords to 2 is shown in Table 1. Many of these options can be turned on from the GUI, as described in Options for File Output from Jaguar.
|
Keyword1 |
Description of What Is Printed When ipi = 2 |
|
Molden orbitals file ( |
|
|
Gaussian 92 input file (.gau file) (see text for ip160=3, 4, or 5) |
|
|
Gaussian 92 basis set (.gbs file) |
|
|
MQM basis set (.bas file) |
|
|
SPARTAN 4.0 archive file; appears in temp directory as spart.arc (to write .arc file to local job directory instead, use ip165=3) |
|
|
GAMESS input file (.gamess file) |
|
|
RESP (Restrained Electrostatic Potential [214]) file (.resp file) Set to 3 to include grid weights. |
|
|
XMol file (.xyz file) with geometries generated during optimization |
|
|
AIMPAC (.aimpac file) which works with RHF/ROHF but not UHF |
Additional settings are available for ip160 and ip165. When ip165=3, the SPARTAN 4.0 archive file is written to the local job directory as jobname.arc. When ip160=3, an initial guess is included in the .gau file generated by the run. If SCF iterations are performed, the initial guess for the .gau file is obtained from the resulting wave function; otherwise, it is generated from the appropriate Jaguar initial guess routine. When ip160=5, the basis set is included explicitly in the .gau file, rather than just the basis set name. When ip160=4, the trial wave function and the basis set are included.
The format of the .resp file created with the ip172 keyword is as follows. The first line contains the number of atoms and the number of grid points at which the electrostatic potential was evaluated. The cartesian coordinates of the atoms in bohrs are given next, one atom per line. Each subsequent line contains information for one grid point: the electrostatic potential value in hartrees, the coordinates of the grid point in bohrs, and, if ip172=3, the grid weights.
In addition to these keywords, there is a keyword for reporting the full paths to the input and output files as Maestro properties. The directory reported in the path is the subdirectory used for running the job. By default, iflinks is set to 1, and adds the names of the input, input Maestro, log, output, and restart files as the following properties:
s_j_Jaguar_input_file |
s_j_Jaguar_output_file |
s_j_Jaguar_mae_file |
s_j_Jaguar_restart_input_file |
s_j_Jaguar_log_file |
s_j_Jaguar_restart_mae_file |
These properties can be used in Maestro to keep track of the files used for a job. You can set iflinks=0 to not add these properties to the Maestro output (restart) file.