The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from Ute Becker, Dmytro Bykov, Dmitry Ganyushin, Andreas Hansen, Robert Izsak, Dimitrios G. Liakos, Christian Kollmar, Simone Kossmann, Dimitrios A. Pantazis, Taras Petrenko, Christoph Reimann, Christoph Riplinger, Michael Roemelt, Barbara Sandhöfer, Igor Schapiro, Kantharuban Sivalingam, Frank Wennmohs, Boris Wezisla and contributions from our collaborators: Mihály Kállay, Stefan Grimme, Edward Valeev. 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.
To use ORCA, load the orca module with the command
$ module load orca/5.0.0
For more details on using modules see our software applications guide.
#!/bin/bash #PBS -l mem=48gb #PBS -l ncpus=24 #PBS -l jobfs=100gb #PBS -l walltime=30:00 #PBS -l software=orca #PBS -l wd # Load module, always specify version number. module load orca/5.0.0 # Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job # needs access to `/scratch/ab12/` and `/g/data/yz98/` $ORCA_PATH/orca MyJob.inp >& MyJob.out
MyJob.inp
is an ASCII input file. The job produces at least MyJob.out
and MyJob.gbw
. The latter contains a binary summary of geometry, basis sets and orbitals.
To run in parallel you need the %pal
block in your input deck.
If your job is failed with an error like
... rcache.c:896 UCX ERROR failed to insert region 0x37bdc320 [0x1517ace43180..0x151769af8ac0]: Invalid parameter ...
please modify your job script like the following way to fix the issue:
... export OMPI_MCA_coll_hcoll_enable=0 $ORCA_PATH/orca MyJob.inp >& MyJob.out
The ORCA forum provides many useful resources such as Discussion Forum, FAQs and publications.