| Hilfe-Text | This module provides the quantum chemistry package ORCA version 4.0.1
via command '/opt/bwhpc/common/chem/orca/4.0.1/orca'
IMPORTANT: Read this license agreement: 'https://orcaforum.cec.mpg.de/license.html'
if you plan to use it for research.
The program ORCA is a modern electronic structure program package
written by F. Neese, with contributions from many current and former
coworkers and several collaborating groups. The binaries of ORCA are
available free of charge for academic users for a variety of platforms.
ORCA is a flexible, efficient and easy-to-use general purpose tool for
quantum chemistry with specific emphasis on spectroscopic properties of
open-shell molecules. It features a wide variety of standard quantum
chemical methods ranging from semiempirical methods to DFT to
single- and multireference correlated ab initio methods.
It can also treat environmental and relativistic effects.
Due to the user-friendly style, ORCA is considered to be a helpful
tool not only for computational chemists, but also for chemists,
physicists and biologists that are interested in developing the
full information content of their experimental data with help of
calculations.
MPI-PARALLELISM
To calculate an MPI job on 8 cores, simply add '! PAL8' at the beginning
of your orca input file.
If you are going to use up to 8 MPI processes, then in your input file,
you can use the PALn header option to specify the number of MPI
processes to use. In the example.inp file below, 8 MPI processes
are requested.
! BP86 def2-SVP Opt PAL8
or - inside a *.moab submit script -
! BP86 def2-SVP Opt PAL${MOAB_PROCCOUNT}
Only some orca modules are parallelized. They end with the suffix '_mpi'.
Even for these, orca scales well only up to 8 cores (on 1 node) in
most cases! See documentation and bwhpc-examples/*.moab
($ORCA_EXA_DIR) file for details.
DOCUMENTATION
* Orca Forum (main point to get informations)
https://orcaforum.cec.mpg.de/portal.php
* Online
https://orcaforum.cec.mpg.de/OrcaManual.pdf
* Local
/opt/bwhpc/common/chem/orca/4.0.1/manual
* bwHPC Examples for Justus Cluster
/opt/bwhpc/common/chem/orca/4.0.1/bwhpc-examples
For the new ORCA 4.0 input formats, please read:
/opt/bwhpc/common/chem/orca/4.0.1/README-Basis-Sets.txt
ORCA 4.0.1 is a bugfix version of 4.0. See Orca Release Notes:
https://orcaforum.cec.mpg.de/viewtopic.php?f=20&t=3120
In case of problems, please contact 'rainer.rutka (at) uni-konstanz.de'.
This module is not mandatory. |