| Hilfe-Text | This module provides the quantum chemistry package ORCA version 3.0.3
via command '/opt/bwhpc/common/chem/orca/3.0.3/orca'
IMPORTANT: Read this license agreement: 'https://orcaforum.cec.mpg.de/license.html'
if you plan to use it for research.
If results obtained with ORCA package are published in scientific
literature, you will reference the program as Neese, F. ORCA – an
ab initio, Density Functional and Semiempirical program package, Version 3.0.
Max-Planck-Insitut fuer Bioanorganische Chemie, Muelheim and der Ruhr, 2004.
Using specific methods included in ORCA may require citing additional articles,
as described in the manual. You agree to honor the request to cite additional
papers as appropriate.
MPI-parallelism: To calculate an MPI job on 8 cores, simply add '! PAL8'
at the beginning of your orca input file.
Only some orca modules are parallelized. Even for these, orca scales well
only up to 8 core (1 node) in most cases! See documentation for details.
Documentation:
* Max-Planck-Institut fuer Chemische Energiekonversion
https://cec.mpg.de/forum/portal.php
* Manuals in pdf format:
/opt/bwhpc/common/chem/orca/3.0.3/manual
* Example data and a Moab example script can be found here:
/opt/bwhpc/common/chem/orca/3.0.3/bwhpc-examples
WARNING: Do not execute '/usr/bin/orca'!
This is _not_ our software! See: rpm -qi orca
In case of problems, please contact 'rainer.rutka (at) uni-konstanz.de'.
This module is not mandatory. |