This license can only be used by CHPC registered users, which are associated with either South African or SKA partner higher education institutions

Gaussian can be run over 1 or 2 nodes (see example below)

Execute qg09_E01 or qg16_A03 or qg16_B01

This script handles PBS setup and submission. Also takes care of jobs running over more than one node with LINDA and does cleanup of temporary GAU files when job is completed/killed. Examples of these scripts are provided below.

            EXAMPLE1
Enter project name/shortname
CHEM0100
Enter input file (with .com or .gjf extension)
test.gjf
Enter number of nodes on which to run job
1
Enter total walltime (hour:minute)
2:00
Enter email address
testing@gmail.com
Generated pbs file for test
Do you wish to submit job to cluster (y/n)
y

  EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
Enter project name/shortname
CHEM0100
Enter input file (with .com or .gjf extension)
test.gjf
Enter number of nodes on which to run job

Enter total walltime (hour:minute)

Enter email address
testing@gmail.com
Generated pbs file for test
Do you wish to submit job to cluster (y/n)
y

Execute qg16_A03 or qg16_B01 This script handles PBS setup and submission. Also takes care of jobs running over more than one node with LINDA and does cleanup of temporary GAU files when job is completed/killed. Examples of these scripts are provided below.

            EXAMPLE1
Enter project name/shortname
CHEM0100
Enter input file (with .com or .gjf extension)
test.gjf
Enter number of nodes on which to run job
1
Enter total walltime (hour:minute)
2:00
Enter email address
testing@gmail.com
Generated pbs file for test
Do you wish to submit job to cluster (y/n)
y

  EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
Enter project name/shortname
CHEM0100
Enter input file (with .com or .gjf extension)
test.gjf
Enter number of nodes on which to run job

Enter total walltime (hour:minute)

Enter email address
testing@gmail.com
Generated pbs file for test
Do you wish to submit job to cluster (y/n)
y