To use gaussian on the cluster, one needs to be in the unix group "gaussian". Please contact the HPC admin to request this.

module load gaussian/g16
OR
module load gaussian/g16legacy
OR
module load gaussian/g03

mount -o loop gaussian-3.iso /data1/ISO/mnt3
groupadd -g 20000 gaussian
csh
setenv mntpnt "/data1/ISO/mnt3"
setenv g03root  "/sw/Gaussian/"
cd $g03root
cat $mntpnt/tar/*.taz | zcat | tar xvf -
mv g03  g03.D01
chgrp -R gaussian g03.D01/
 ln -s g03.D01 g03

cd g03
./bsd/install

Add the user in /etc/group
gaussian:x:20000:username

To use g03, simply do this:

module load gaussian/g03

If using g09, do this:

module load gaussian/g09

If you want to swap between g03 and g09, do this:

module swap gaussian/g03 gaussian/g09

#!/bin/bash
#PBS -N gaussian1
#PBS -m abe
#PBS -M YourEmail@griffith.edu.au
#PBS -l select=1:ncpus=1:mem=12gb,walltime=100:00:00
module load  gaussian/g03
source  $g03root/bsd/g03.profile
source $HOME/.bashrc
echo "Starting job: "
cd  $PBS_O_WORKDIR
g03 <<END > $PBS_O_WORKDIR/Myoutput.out
<gaussian stuff here>

#!/bin/bash
#PBS -N gaussian2
#PBS -m abe
#PBS -M YourEmail@griffith.edu.au
#PBS -l select=1:ncpus=2:mem=3gb,walltime=100:00:00
module load  gaussian/g03
source  $g03root/bsd/g03.profile
source $HOME/.bashrc
echo "Starting job: "
cd  $PBS_O_WORKDIR
g03 <<... > $PBS_O_WORKDIR/pinene_2.com.out
%mem=3GB
%NProcshared=2
%nproc=2
%chk=pinene_2.com.chk
#P rb3lyp/6-31G* FREQ iop1=timestamp

Alpha-pinene

0,1
C,-0.1273692137,-0.6462988969,-0.7524944873
C,-1.4477041451,-0.2794851567,-0.0867213008
C,-2.5860464422,-1.2583783257,-0.1391304784
C,1.0856948669,-0.3322068693,0.2126188526
C,0.3211006941,0.5905762449,-1.5895340172
C,0.8727653221,1.1569894555,-0.2509716145
C,-0.2877726915,1.8205854739,0.5169186751
C,-1.509519224,0.9249157767,0.4994348271
C,0.9712833239,-0.6726944381,1.7005672426
C,2.4084796519,-0.9186471116,-0.3075889933
H,1.7573199543,1.8050219581,-0.2835783694
H,-0.4737704686,1.1570136799,-2.0846350548
H,1.105915281,0.3652327996,-2.3144053682
H,-0.1543420805,-1.63041802,-1.2341302178
H,1.0392245646,-1.7580982696,1.8515590322
H,1.7984173899,-0.2160067783,2.2599213205
H,0.0329682418,-0.3341838975,2.1448183521
H,2.426925411,-2.0066150881,-0.1652518889
H,3.256078334,-0.5002639995,0.2504468316
H,2.5858549208,-0.7228031753,-1.3687192518
H,-3.4806519207,-0.867446541,0.3570936649
H,-2.8519928168,-1.5058157478,-1.1766371331
H,-2.315284857,-2.2072614785,0.345418714
H,-2.4208684094,1.2742596113,0.9831044354
H,-0.5214551923,2.7956708978,0.0624986118
H,0.0101887933,2.0395771319,1.5539040849

...

qsub <pbs_script_file>
e.g. qsub pbs.00

diff /sw/Gaussian/g03.D01/bsd/g03.profile /sw/Gaussian/g03.D01/bsd/g03.profile.old
15,17c15,17
< GAUSS_EXEDIR="$gr/bsd:$gr/private:$gr/"
< GAUSS_LEXEDIR="$gr/linda-exe"
< GAUSS_ARCHDIR="$gr/arch"
---
> GAUSS_EXEDIR="$gr/g03/bsd:$gr/g03/private:$gr/g03"
> GAUSS_LEXEDIR="$gr/g03/linda-exe"
> GAUSS_ARCHDIR="$gr/g03/arch"
21c21
< G03BASIS="$gr/basis"
---
> G03BASIS="$gr/g03/basis"

UNIX Binary Gaussian 03 Revision D.01 Installation instructions

1.  Check that you have the correct versions of the OS, and libraries for
    your machine, as listed in the file platform_d01.htm file on G03 CD.
    Release notes can be found in release_d01.htm.

2.  Select a group which will own the Gaussian files. Users who will
    run Gaussian should either already be in this group, or should
    have this added to their list of groups. Consult your system
    administrator if you need help with this process.

3.  Mount the CD. Information about how to do this for various
    types of computers is given on the following page.

4.  Change to the C shell, and set the g03root and mntpnt environment
    variables:

    $ /bin/csh
    % setenv mntpnt "/mnt/cdrom"       # Set to wherever cd is mounted.
    % setenv g03root "<dir>"           # Set to install location for G03.
    % cd $g03root

5.  Read the CD, set group ownership, and run the build script:

    % cat $mntpnt/tar/*.taz | zcat | tar xvf -
    % chgrp -R <grp> g03               # <grp> is the group from step 1.
    % cd g03
    % ./bsd/install

6.  You are now ready to run.  Users will want to add the following to
    their .login file:

    setenv g03root "<dir>"
    setenv GAUSS_SCRDIR "<scr-dir>"
    source $g03root/g03/bsd/g03.login     # sets up G03 run environment.

   The <dir> in the first command is the location of the g03 directory.
   For example, if the path to this directory is /usr/local/g03, then
   set g03root to /usr/local. The <scr-dir> in the second command is
   a directory to be used by default for Gaussian 03 scratch files. There
   should be plenty of disk space available at this location. Note that
   the angle brackets are NOT included.

   Bourne-type shell users would use these commands instead of the
   ones above:

   g03root="<dir>"
   GAUSS_SCRDIR="<scr-dir>"
   export g03root GAUSS_SCRDIR
   . $g03root/g03/bsd/g03.profile

7.  If you are using Linda for network/cluster parallel processing, then edit
    the .cshrc file on each node that will be used as a linda worker. It should
    contain the following lines:

    if (! ($?LD_LIBRARY_PATH)) then
        setenv LD_LIBRARY_PATH XXX
    endif

    where XXX should be replaced by the g03 directory. $g03root is not
    set at this point, so the complete path (e.g. /home/software/g03) should
    be used.


G03 Binary Install--Page 2 of 2




                             Mounting CDs

This page reviews the methods for mounting CDs on various UNIX systems.

Mac OS X:
   Simply insert the CD into the drive, and it will appear on the
   desktop. Double click it to open it.

LINUX:
   Most Linux machines allow ordinary users to mount CDs into /mnt/cdrom,
   using a command like this one:

   $ mount /mnt/cdrom          # Prompt is % if you use tcsh

HP/COMPAQ TRU64:
   The mount command varies with the hardware configuration but is
   usually something like:

   # /sbin/mount -rt cdfs /dev/disk/cdrom0c /mnt

  The command must be run by root. You can mount the CD from your ordinary
  user account using the following command:

  $  su -c /sbin/mount -rt cdfs /dev/disk/cdrom0c /mnt

  You can also use the sudo command if it is in use at your site. If you do
  not have root access, ask the system administrator to mount the CD for you.

IBM AIX:
  The mount command is typically of the form:

  # /sbin/mount -v cdrfs -o ro /dev/cd0 /mnt

  The command must be run by root. You can mount the CD from your ordinary
  user account using the following command:

  $ su -c /sbin/mount -v cdrfs -o ro /dev/cd0 /mnt

  You can also use the sudo command if it is in use at your site. If you do
  not have root access, ask the system administrator to mount the CD for you.

cd /sw/Gaussian/g03.D01
chmod 750 bsd basis tests
ls -la | grep '.........x'
ls -la | grep '.........x'|awk '{print $9}' | xargs chmod 750
cd /sw/Gaussian/g03.D01/basis
ls -la | grep '.........x'|awk '{print $9}' | xargs chmod 750
cd /sw/Gaussian/g03.D01/bsd
ls -la | grep '.........x'|awk '{print $9}' | xargs chmod 750
cd /sw/Gaussian/g03.D01/tests
ls -la | grep '.........x'|awk '{print $9}' | xargs chmod 750

module load  gaussian/g09

#!/bin/bash
#PBS -N gaussian2
#PBS -m abe
#PBS -M YourEmail@griffith.edu.au
#PBS -l select=1:ncpus=2:mem=3gb,walltime=100:00:00
module load  gaussian/g09
source  $g09root/bsd/g09.profile
source $HOME/.bashrc
echo "Starting job: "
cd  $PBS_O_WORKDIR
g09 .......

#!/bin/bash
#PBS -N gaussianG09
#PBS -m abe
#PBS -M YourEmail@griffith.edu.au
#PBS -l select=1:ncpus=2:mem=3gb,walltime=100:00:00
module load  gaussian/g09
source  $g09root/bsd/g09.profile
source $HOME/.bashrc
echo "Starting job: "
cd  $PBS_O_WORKDIR
g09 <<END > $PBS_O_WORKDIR/pinene_2.com.out
%mem=3GB
%NProcshared=2
%nproc=2
%chk=pinene_2.com.chk
#P rb3lyp/6-31G* FREQ iop1=timestamp

Alpha-pinene

0,1
C,-0.1273692137,-0.6462988969,-0.7524944873
C,-1.4477041451,-0.2794851567,-0.0867213008
C,-2.5860464422,-1.2583783257,-0.1391304784
C,1.0856948669,-0.3322068693,0.2126188526
C,0.3211006941,0.5905762449,-1.5895340172
C,0.8727653221,1.1569894555,-0.2509716145
C,-0.2877726915,1.8205854739,0.5169186751
C,-1.509519224,0.9249157767,0.4994348271
C,0.9712833239,-0.6726944381,1.7005672426
C,2.4084796519,-0.9186471116,-0.3075889933
H,1.7573199543,1.8050219581,-0.2835783694
H,-0.4737704686,1.1570136799,-2.0846350548
H,1.105915281,0.3652327996,-2.3144053682
H,-0.1543420805,-1.63041802,-1.2341302178
H,1.0392245646,-1.7580982696,1.8515590322
H,1.7984173899,-0.2160067783,2.2599213205
H,0.0329682418,-0.3341838975,2.1448183521
H,2.426925411,-2.0066150881,-0.1652518889
H,3.256078334,-0.5002639995,0.2504468316
H,2.5858549208,-0.7228031753,-1.3687192518
H,-3.4806519207,-0.867446541,0.3570936649
H,-2.8519928168,-1.5058157478,-1.1766371331
H,-2.315284857,-2.2072614785,0.345418714
H,-2.4208684094,1.2742596113,0.9831044354
H,-0.5214551923,2.7956708978,0.0624986118
H,0.0101887933,2.0395771319,1.5539040849

END

#!/bin/bash
#PBS -N G16Test
#PBS -m abe
#PBS -M yourEmail@griffithuni.edu.au
#PBS -l select=1:ncpus=1:mem=8gb,walltime=100:00:00
#PBS -l walltime=10:00:00

###module load  gaussian/g09
module load gaussian/g16
source  $g16root/bsd/g16.profile
source $HOME/.bashrc
echo "Starting job: "
cd  $PBS_O_WORKDIR
g16 <PA-opt_freq-conf-1.com> $PBS_O_WORKDIR/PA-opt_freq-conf-1.out

#!/bin/bash
#PBS -N 2CH3P04
#PBS -m abe
#PBS -M YourEmail@griffith.edu.au
#PBS -l select=1:ncpus=12:mem=12gb,walltime=1000:00:00
module load  gaussian/g16
source  $g16root/bsd/g16.profile
source $HOME/.bashrc
echo "Starting job: "
cd  $PBS_O_WORKDIR
g16 <<END > $PBS_O_WORKDIR/2CH3PO4_g16.com.out
%NProcShared=12
%chk=2CH3PO4_M06L_dz_O+_ofs.chk
%mem=512MW
#P M06L/gen opt scrf freq=noraman gfinput

Pt triene with Ncp7 core

-1 1
15       0.000019000      0.628091000     -0.000004000
8        0.783576000      1.334578000      1.054520000
8       -0.783436000      1.334707000     -1.054510000
8        0.968875000     -0.418486000     -0.813248000
8       -0.969029000     -0.418328000      0.813247000
6        1.823641000     -1.261367000     -0.059082000
1        1.248954000     -1.984550000      0.532798000
1        2.462299000     -1.806452000     -0.755387000
1        2.451195000     -0.681463000      0.626300000
6       -1.823669000     -1.261333000      0.059077000
1       -2.451063000     -0.681556000     -0.626564000
1       -1.248895000     -1.984678000     -0.532517000
1       -2.462494000     -1.806241000      0.755369000

C H P 0
6-31g(2d,2p)
****
O 0
6-31+g(2d)
****


END

#!/bin/bash
#PBS -N GaussianGPUTest
#PBS -m abe
#PBS -M YourEmail@griffith.edu.au
#PBS -q iworkq
#PBS -l select=1:ncpus=4:ngpus=1:mem=12gb,walltime=5:00:00
#PBS -W group_list=deeplearning -A deeplearning

module load  gaussian/g16
source  $g16root/bsd/g16.profile
source $HOME/.bashrc
echo "Starting job: "
cd  $PBS_O_WORKDIR
set echo
set INPUT=methane.com
module load gaussian/g16
g16 < $PBS_O_WORKDIR/methane.input

%nproc=4
%mem=8gb
%CPU=0-3
%GPUCPU=0=0
%chk=methane.chk
# hf/6-31g

Title Card Required

0 1
 C                  0.80597015   -1.20895521    0.00000000
 H                  1.16262458   -2.21776521    0.00000000
 H                  1.16264299   -0.70455702    0.87365150
 H                  1.16264299   -0.70455702   -0.87365150
 H                -0.26402985   -1.20894202    0.00000000

END