Installing Gaussian on your local computer

This is to be done only into local computers in our research institute

They are covered by our license.

DO NOT COPY THIS SOFTWARE ANYWHERE ELSE!

SETTING-UP GAUSSIAN03 in your local linux machine

1. Copy the file from the repository into the /usr/local directory tree.

Example to copy from kimik:

  a) cd /usr/local
  b) scp pepito@kimik.iciq.es:/home/mante/g03.C02.tgz .
  c) tar -xzvf g03.C02.tgz

2. Copy the files from /usr/local/g03.C02/g03/interactive/* to your work directory.

Example:

  cd /users/pepito/gaussian
  cp /usr/local/g03.C02/g03/interactive/* .

3. Fix the values for variables datafile, datadir, resultdir, TMPDIR in lines 2 to 5 of the g03example1.com file

4. Submit an interactive calculation. This should create the output file example1.out

Example:

  ./g03example1.com

5. If this works, you are set. You can submit your calculations by doing new nom.com, nom.in files

6. If this does not work ...

a) if you get an error like:

  "Erroneous write during file extend. write 1728 instead of 4096
  Probably out of disk space.
  Write error in NtrExt1"

and you are positive you have disk space, try (as root) the magic command:

  echo 0 > /proc/sys/kernel/randomize_va_space

If this fixes the problem, put it in your /etc/rc.local file

b) good luck!

SETTING UP gaussview in your local linux machine

1. Copy the file from the repository into the /usr/local directory tree.

(same file as with gaussian03, no need to do it twice)

Examples:

  a) scp xxxx@xxxx:/usr/local/g03.C02.tgz .
     cd /usr/local
     tar -xzvf g03.C02.tgz
  b) cp -r /media/cdrom/g03.C02 /usr/local

2. Check the file /usr/local/g03.C02/gv/gv3 and copy it to some directory in your execution path.

Example:

  vi /usr/local/g03.C02/gv/gv3
  cp /usr/local/g03.C02/gv/gv3 /usr/local/bin

3. Try to execute gv3. If it misses some shared library, try to find them in internet and put them in /usr/local/g03.C02/gv3/lib

4. If it does not work, you may have insoluble problems with your graphic set-up. Bad luck.