Gauss 6 0 Software

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Preliminaries System Requirements • The Gaussian directories will require about 2-3 GB of disk space for the executables, depending on the computer system. • The default memory allocation in Gaussian 16 is 800 MB.

Elapsed time: 0 days 0 hours 6 minutes 43.3 seconds. Normal termination of Gaussian 16 at Tue Nov 14 15. Ib game. If the former, a visualization program will show this as a sudden flipping of the structure, typically by 180 degrees.

The large fixed dimensions in the program necessitate a swap space size of 1–2 GB. Of course, additional swap space will be required if more memory is requested in a job by using the Link 0 command, or via the -M- command in the file.

These requirements are for each simultaneously executing job. • Refer to the platform list which comes with the CD.

The most recent version of this document can always be found. Configuring the Gaussian Execution Environment Gaussian locates executables and creates scratch files in directories specified by several environment variables. The user is responsible for defining two of them: • g16root: Indicates the directory where the g16 subdirectory resides (i.e., the directory above it). • GAUSS_SCRDIR: Indicates the directory which should be used for scratch files.

Initialization Files The Gaussian system includes initialization files to set up the user environment for running the program. These files are: $g16root/g16/bsd/g16.login C shell $g16root/g16/bsd/g16.profile Bourne shell It is customary to include lines like the following within the.login or.profile file for Gaussian users:.login files: setenv g16root / location source $g16root/g16/bsd/g16.login setenv GAUSS_SCRDIR / path.profile files: export g16root=/ location. $g16root/g16/bsd/g16.profile export GAUSS_SCRDIR=/ location Once things are set up correctly, the g16 command is used to execute Gaussian 16. Environment Variables Reference The environment variables created by g16.login and g16.profile include: • GAUSS_EXEDIR: Specifies the directories in which the Gaussian images are stored. By default it includes the main directory $g16root/g16 and several alternate directories.

• GAUSS_ARCHDIR: Specifies the directory in which the main site-wide archive file is kept, and into which temporary archive files should be placed if the main archive is unavailable. It defaults to $g16root/g16/arch if unset. • G16BASIS: The directory which contains files specifying the standard Gaussian internally stored basis sets, as well as some additional basis sets in the form of general basis set input. This environment variable is provided for convenience and is designed for use with the @ include mechanism. • Gaussian defaults may be set via environment variables of the form GAUSS_ xDEF.

See the documentation for the file for details. • Network/cluster parallel calculations using Linda may also use the GAUSS_LFLAGS environment variable to pass options to the Linda process. See Parallel Jobs for details.

Running under UNIX Once all input and resource specifications are prepared, you are ready to run the program. Gaussian 16 may be run interactively using one of two command styles: g16 job-name g16 output-file In the first form, the program reads input from job-name. Gjf and writes its output to job-name.log. When job-name is not specified, the program reads from standard input and writes to standard output, and these can be redirected or piped in the usual UNIX fashion. Either form of command can be forced in the background in the same manner as any shell command using the ampersand.

Scripts and Gaussian Scripts designed to run Gaussian 16 may also be created in several ways. First, g16 commands like those above may be included in a shell script. Secondly, actual Gaussian input may be included in the script using the water.log%Chk=water # RHF/6-31G(d) water energy 0 1 O H 1 1.0 H 1 1.0 2 120.0 END echo 'Job done.' All lines preceding the string following the Status for file in $argv; do nam=`echo $file sed 's/.*$//'` echo 'Starting file $file at `date`' >> Status g16 $nam.log echo '$file Done with status $status' >> Status done echo 'All Done.' >> Status The following more complex script creates Gaussian input files on-the-fly from the partial input in the files given as the script’s command line arguments. The latter are lacking full route sections; their route sections consist of simply a sign or a line containing special keywords needed for that molecular system, but no method, basis set, or calculation type.