https://it.chem.wiki.tu-berlin.de/ 2026-10-18T09:45:16+00:00 https://it.chem.wiki.tu-berlin.de/ https://it.chem.wiki.tu-berlin.de/lib/tpl/bootstrap3/images/favicon.ico text/html 2019-12-07T15:56:14+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:hpc_tubit:module_package:quantenchemie_group:cfour&rev=1575734174&do=diff CFOUR Current installation * Version: 1 * Revision: 2 * Parallelization: process level for intra- and internode jobs Credits and Citation 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. Hilgenber… text/html 2019-10-21T16:54:01+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/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 2019-07-26T17:26:43+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:hpc_tubit:module_package:quantenchemie_group:intel_parallel-studio-xe_composer&rev=1564162003&do=diff Parallel Studio XE Composer * Documentation will follow soon... date of revision: 07-26-2019 © kraus text/html 2019-07-25T13:15:39+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:hpc_tubit:module_package:quantenchemie_group:respect&rev=1564060539&do=diff ReSpect Current installation * Versions: 5.1.0 beta * Parallelization: OpenMP threads Credits and Citation ReSpect 5.1.0 (2019), relativistic spectroscopy DFT program. Authors M. Repisky, S. Komorovsky, V. G. Malkin, O. L. Malkina, M. Kaupp, K. Ruud, with contributions from R. Bast, R. Di Remigio, U. Ekstrom, M. Kadek, S. Knecht, L. Konecny, E. Malkin, I. Malkin Ondik. (see http://www.respectprogram.org) text/html 2019-07-25T13:15:00+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/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 2019-07-24T13:20:45+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:hpc_tubit:module_package:quantenchemie_group:start&rev=1563974445&do=diff Software for Quantenchemie Group quantenchemie_group index text/html 2019-01-29T14:44:05+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:hpc_tubit:module_package:quantenchemie_group:mrcc:citing&rev=1548773045&do=diff Citing & Credits * The users must be informed that any published work arising from use of “MRCC” must include the following citation: “Mrcc, a quantum chemical program suite written by M. Kállay, Z. Rolik, J. Csontos, P. Nagy, G. Samu, D. Mester, J. Csóka, B. Szabó, I. Ladjánszki, L. Szegedy, B. Ladóczki, K. Petrov, M. Farkas, P. D. Mezei, and B. Hégely. See also. Z. Rolik, L. Szegedy, I. Ladjánszki, B. Ladóczki, and M. Kállay, J. Chem. Phys. 139, 094105 (2013), as well as: <html>… text/html 2019-01-18T11:48:54+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:hpc_tubit:module_package:quantenchemie_group:mrcc:start&rev=1547812134&do=diff MRCC mrcc index text/html 2019-01-18T11:48:28+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:hpc_tubit:module_package:mrcc&rev=1547812108&do=diff text/html 2019-01-18T11:48:11+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:hpc_tubit:module_package:mrcc:start&rev=1547812091&do=diff text/html 2019-01-18T11:48:11+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:hpc_tubit:module_package:mrcc:links&rev=1547812091&do=diff text/html 2019-01-18T11:48:11+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:hpc_tubit:module_package:quantenchemie_group:mrcc:links&rev=1547812091&do=diff Sites of support * For questions about this installation: it@chemie.tu-berlin.de * General support via official forum: <https://mrcc.hu/index.php/forum> date of revision: 11-18-2018 © kraus text/html 2019-01-18T11:48:11+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:hpc_tubit:module_package:mrcc:citing&rev=1547812091&do=diff text/html 2019-01-18T11:44:45+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:hpc_tubit:module_package:quantenchemie_group&rev=1547811885&do=diff Software for Quantenchemie group quantenchemie_group index