Specifying How the Gaussian Program is Executed
The Job Setup Preferences dialog allows you to examine and customize how Gaussian and its utilities are launched from within GaussView. It is illustrated below. The Application field at the top of the panel specifies the program or utility whose execution method is currently displayed. Below this popup, there are launch choices, and the command line associated with the selected launch method is displayed in the Command Line area. The values of the GaussView internal variables used in the command line are displayed below the field for your convenience.
Job Setup Preferences
This example elects to run Gaussian directly on
the local computer via the command line. The grey
box shows the command used to do so (which can be edited). The
variables used in the command
line—in uppercase, starting with —are defined below the area.
For each job type, there are several launch choices:
The following figure illustrates the command line and other information displayed for running the Gaussian program using the second launch choice:
Running Gaussian via an External Script
This example is from a Windows system. Variable
definitions differ on other system types.
The following table lists the variables used to access executables and scripts:
Item | Direct Execution | Script |
---|---|---|
Gaussian program | @GXX (UNIX) @GXXW (Windows) |
@GXX_SCRIPT |
CubeGen utility | @CUBEGEN | @CUBEGEN_SCRIPT |
CubMan utility | @CUBMAN | @CUBMAN_SCRIPT |
FormChk utility | @FORMCHK | @FORMCHK_SCRIPT |
FreqChk utility | @FREQCHK | @FREQCHK_SCRIPT |
GMMX facility | @GMMX | @GMMX_SCRIPT |
Gaussian help | @BROWSER | @GAUSSIANHELP_SCRIPT |
Text editor | @SCFILEEDITOR | @SCFILEEDITOR_SCRIPT |
Some of the items have additional variables defined for their command lines. Their values are generated from controls within the GaussView interface. See the Gaussian User’s Reference for details on the parameters to the various utilities.
Item | Variable(s) |
---|---|
all | @INFILE: input file (multiple numbered input file variables
are used in some cases) @OUTFILE: output file |
most utilities |
@MEMORY: amount of memory to use, specified via the field at
the bottom of the dialog: |
CubeGen | @KIND: type of cube file @NPTS: number of points per “side” @HEADER: whether to include a header line |
CubMan | @KIND: type of cube file @SCALE: scale factor |
FreqChk | @SAVE: whether to save normal modes @NFD: whether to skip full matrix diagonalization @SEL: whether normal modes will be specified (if applicable) @TEMP, @PRESS, @SCALE: temperature, pressure, scale factor @ISO: alternate isotope selection @PROJ: whether to project out the gradient direction @SELINPUT: list of normal modes to be included (if applicable) |
Gaussian help | @GAUSSIANHELP_URL: location of the Gaussian |
GaussView provides the following scripts in its
subdirectory:Menu Item | Linux/UNIX/Mac OS X | Windows |
---|---|---|
gv_gxx.sh | gv_gxx.bat | |
gv_cubegen.sh | gv_cubegen.bat | |
gv_cubman.sh | gv_cubman.bat | |
gv_formchk.sh | gv_formchk.bat | |
gv_freqchk.sh | gv_freqchk.bat | |
gv_gmmx.sh | gv_gmmx.bat | |
gv_gaussianhelp.sh gv_gaussianhelp_mac.sh (Mac OS X) |
gv_gaussianhelp.bat | |
gv_fileeditor.sh gv_fileeditor_mac.sh (Mac OS X) |
gv_fileeditor.bat |
Each script’s usage is documented in comments at the beginning of the file. Prudence dictates making a backup copy of any script before modifying it in any way. Unless otherwise specified, all standard UNIX scripts are also provided on Mac OS X systems.