.. _Gaussian:

Gaussian
========

De acordo com a `documentação do Gaussian <http://gaussian.com/>`_,
"*Gaussian 09 is a connected series of programs for performing semi-empirical,
density functional theory and ab initio molecular orbital calculations. Starting
from the fundamental laws of quantum mechanics, Gaussian 09 predicts the energies,
molecular structures, vibrational frequencies and molecular properties of molecules
and reactions in a wide variety of chemical environments. Gaussian 09’s models
can be applied to both stable species and compounds which are difficult or impossible
to observe experimentally (e.g., short-lived intermediates and transition structures)*".


Versões Disponíveis
-------------------

* gaussian/09 (default)
* gaussian/09.lsm (a licença pertence ao grupo "lsm")


Submissão de Jobs em Paralelo (Linda)
-------------------------------------

Crie um arquivo chamado, por exemplo, *submit_paral_jobs.sh*.

.. code-block:: bash

   #!/bin/bash
   #SBATCH -n 16 -t 5

   export INPUT="gaussian-linda.com"
   export OUTPUT="*"

   module load gaussian
   . linda_set_env
   job-nanny g09 gaussian-linda.com

Para submeter o processo, basta usar o comando:

.. code-block:: bash

   sbatch submit_paral_jobs.sh


Submissão de Jobs em Paralelo (SMP)
-----------------------------------

Crie um arquivo chamado, por exemplo, *submit_paral_jobs.sh*.

.. code-block:: bash

   #!/bin/bash
   #SBATCH -c 8 -t 5

   export INPUT="gaussian-smp.com"
   export OUTPUT="*"

   module load gaussian
   job-nanny g09 gaussian-smp.com

Para submeter o processo, basta usar o comando:

.. code-block:: bash

   sbatch submit_paral_jobs.sh


Referências
-----------

Para informações adicionais sobre o software, consulte a `documentação do Gaussian <http://gaussian.com/>`_.