====== Gaussian 16 ======

===== Current installation =====

  * Version: 16
  * Revision: A03
  * Parallelization: shared memory intranode (OpenMP) and process level internode (Linda, only for experts)


====== Credits and Citation ======

<code>
Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
</code>


===== Usage =====

1) Loading module:    
<code>module use /home/units/Fak_II/chemie/modules
module add chemistry/gaussian/g16/A03</code>
  
2) Running: 
    * **In serial mode**: <code> g16 < [name_of_input_file] > [name_of_output_file]</code>
    * **In parallel SMP mode**: <code> g16smp -l [name_of_input_file]</code>
    * **In parallel Linda mode**: <code> g16linda -l [name_of_input_file]</code>

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===== Batch Job Scripts =====

  * For SMP parallel execution: [[https://it.chem.tu-berlin.de/wiki/doku.php?id=hpc:hpc_tubit:slurm_usage:packages_jobscript:gaussian:intranode|SMP batch jobs with Gaussian]]
  * For Linda parallel execution: [[https://it.chem.tu-berlin.de/wiki/doku.php?id=hpc:hpc_tubit:slurm_usage:packages_jobscript:gaussian:linda|Linda batch jobs with Gaussian]]

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date of revision: 07-25-2019 © kraus
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