https://it.chem.wiki.tu-berlin.de/ 2026-10-18T08:19:57+00:00 https://it.chem.wiki.tu-berlin.de/ https://it.chem.wiki.tu-berlin.de/lib/tpl/bootstrap3/images/favicon.ico text/html 2020-02-17T19:53:22+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:quantenchemie_group:cfour:executing&rev=1581969202&do=diff Running CFOUR * module use /net/projects/kaupp/modules && module load cfour/1.2 * Basis file named GENBAS and input file named ZMAT must be present in current working directory: * ln -sr /projects/kaupp/prog/cfour/1.2/basis/GENBAS * In SGE batch jobs invoke via: text/html 2019-02-05T19:07:03+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:quantenchemie_group:q-chem&rev=1549393623&do=diff Q-Chem 5.1 * Features of Q-Chem 5.x: [ presentation_features] date of revision: 02-05-2019 © kraus text/html 2019-01-29T14:44:42+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:quantenchemie_group:mrcc:citation_requirements&rev=1548773082&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 2019-01-29T14:39:23+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:quantenchemie_group:cfour:copyright&rev=1548772763&do=diff Citing & Credits The following citations are requested by the licensing agreement to be included in any publication including results based on calculations with CFOUR: * The users must be informed that any published work arising from use of ”CFOUR” must include the following citation: CFOUR, a quantum chemical program package written 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. Ber… text/html 2019-01-29T14:08:01+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:quantenchemie_group:cfour:start&rev=1548770881&do=diff CFOUR cfour index text/html 2019-01-29T13:57:32+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:quantenchemie_group:cfour&rev=1548770252&do=diff CFOUR cfour index text/html 2019-01-18T11:46:49+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:quantenchemie_group:mrcc:start&rev=1547812009&do=diff MRCC mrcc index text/html 2019-01-18T11:36:03+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:quantenchemie_group:mrcc:support&rev=1547811363&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 2019-01-18T11:33:17+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:quantenchemie_group:start&rev=1547811197&do=diff Software for Quantenchemie group quantenchemie_group index