IT-Bereich des Instituts für Chemie hpc:hpc_tubit:module_package https://it.chem.tu-berlin.de/wiki/ 2026-04-28T16:25:47+00:00 IT-Bereich des Instituts für Chemie https://it.chem.tu-berlin.de/wiki/ https://it.chem.tu-berlin.de/wiki/lib/tpl/arctic/images/favicon.ico text/html 2019-07-25T15:15:00+00:00 Anonymous (anonymous@undisclosed.example.com) Gaussian 16 https://it.chem.tu-berlin.de/wiki/doku.php?id=hpc:hpc_tubit:module_package:gaussian&rev=1564060500&do=diff Gaussian 16 Current installation * Version: 16 * Revision: A03 * Parallelization: shared memory intranode (OpenMP) and process level internode (Linda, only for experts) Credits and Citation 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. Izm… text/html 2019-10-21T18:54:01+00:00 Anonymous (anonymous@undisclosed.example.com) ORCA https://it.chem.tu-berlin.de/wiki/doku.php?id=hpc:hpc_tubit:module_package:orca&rev=1571676841&do=diff ORCA Current installation * Versions: 4.2.0 and 4.1.2 * Parallelization: process level (OpenMPI) Credits and Citation Generic reference for ORCA: Neese, F. “The ORCA program system” Wiley Interdisciplinary Reviews: Computational Molecular Science, 2012, Vol. 2, Issue 1, Pages 73–78. text/html 2019-01-18T12:44:45+00:00 Anonymous (anonymous@undisclosed.example.com) Software for Quantenchemie group https://it.chem.tu-berlin.de/wiki/doku.php?id=hpc:hpc_tubit:module_package:quantenchemie_group&rev=1547811885&do=diff Software for Quantenchemie group quantenchemie_group index text/html 2018-11-29T00:30:23+00:00 Anonymous (anonymous@undisclosed.example.com) Available Program Packages https://it.chem.tu-berlin.de/wiki/doku.php?id=hpc:hpc_tubit:module_package:start&rev=1543447823&do=diff Available Program Packages A) <html> Prof. Kaupp's and Prof. Mroginski's group: </html> * Gaussian 16 (only SMP executables; no Linda parallel) Loading module: export MODULEPATH=<html>„</html>/home/units/Fak_II/quantenchemie/gaussian/modules:$MODULEPATH