CFOUR [IT-Bereich des Instituts für Chemie]

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====== CFOUR ======

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

  * Version: 1
  * Revision: 2
  * Parallelization: process level for intra- and internode jobs


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

<code>
CFOUR, Coupled-Cluster techniques for Computational Chemistry, 
a quantum-chemical program package by
J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews, P.G. Szalay
with contributions from 
A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble,
O. Christiansen, F. Engel, R. Faber, M. Heckert, O. Heun, M. Hilgenberg, 
C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, T. Kirsch, K. Klein, 
W.J. Lauderdale, F. Lipparini, T. Metzroth, L.A. Mück, D.P. O'Neill, 
D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, 
C. Simmons, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J.D. Watts
and the integral packages
MOLECULE (J. Almlöf and P.R. Taylor),
PROPS (P.R. Taylor),
ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, and J. Olsen),
and ECP routines by A. V. Mitin and C. van Wüllen.
For the current version, see http://www.cfour.de.
</code>
and
<code>
Parallel version of CFOUR 
M.E. Harding, T. Metzroth, J. Gauss, and A.A. Auer, J. Chem. Theor. Comp. 4, 64 (2008)
</code>


===== Usage =====

1) Loading module:    
<code>module use /home/units/Fak_II/chemie/modules
module add quantenchemie/cfour/1.2</code>
  
2) Running:
    * **Input preparation**: 
      - Change to working directory, type <code>ln -s $CFOUR_ROOT/basis/GENBAS</code>
      - Rename the input file to ZMAT
      - Beware: **Strictly avoid underscores within path names (CFOUR does not handle them correctly and crashes)!**

    * **Execute in serial mode**: <code>env cfour_mpirun_opts="-n 1" srun --hint=nomultithread -n1 -E xcfour</code> 
    * **Execute in parallel mode**: <code> srun --hint=nomultithread -n1 -E</code> (OpenMPI extracts all necessary run-time parameters from SLURM)
    * **Execute in parallel mode without SLURM (only local test jobs)**: <code>export cfour_mpirun_opts="-n <no_procs>" && xcfour</code>

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

  * Please refer to: [[https://it.chem.tu-berlin.de/wiki/doku.php?id=hpc:hpc_tubit:slurm_usage:packages_jobscript:cfour|Batch jobs with CFOUR]]

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date of revision: 12-07-2019 © kraus
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