ORCA [IT-Bereich des Instituts für Chemie]

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====== ORCA ======

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

  * Versions: 4.2.0 and 4.1.2
  * Parallelization: process level (OpenMPI)

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

Generic reference for ORCA: 
<code>
Neese, F. “The ORCA program system” Wiley Interdisciplinary Reviews: Computational Molecular Science, 2012, Vol. 2, Issue 1, Pages 73–78.  
</code> 

For ORCA 4.0 and higher, additionally:
<code>
Neese, F. “Software update: the ORCA program system, version 4.0” Wiley Interdisciplinary Reviews: Computational Molecular Science, 2017, Vol. 8, Issue 1, p. e1327.
</code>
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**Please also have a look at the following authoritative documents: \\
///home/units/Fak_II/chemie/orca/4.2.0/orca4.2-eula.pdf and /home/units/Fak_II/chemie/orca/4.2.0/Third_Party_Licenses_ORCA_4.2.pdf//.**
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Remark: \\
**Using specific methods included in SOFTWARE may require citing additional articles, as described in the manual. LICENSEE agrees to honor the request to cite additional papers as appropriate.**

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===== Usage =====

1) Loading module:    
<code>module use /home/units/Fak_II/chemie/modules
module add chemistry/orca/4.2.0</code>
  
2) Running: 
    * **In serial mode**: <code> orca [name_of_input_file]</code>
    * **In parallel mode**: <code> srun --hint=nomultithread -n1 -E orca [name_of_input_file]</code>

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===== Remarks =====

  * <fc #ff0000>**In parallel mode, there is a bug in ORCA that defends a user to run more than one job on the same node.**</fc> This problem seems to be unfixable. (No help in ORCA forum available).


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

  * For parallel runs: [[https://it.chem.tu-berlin.de/wiki/doku.php?id=hpc:hpc_tubit:slurm_usage:packages_jobscript:orca|Batch jobs with ORCA]]

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date of revision: 10-21-2019 © kraus
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