JUSTUS2/Software/Orca

The main documentation is available via module help chem/orca on the cluster. Most software modules for applications provide working example batch scripts.

Description	Content
module load	chem/orca/5.0.4
Availability	bwUniCluster | JUSTUS2
License	EULA
Citing	As described in the manual. Refer to Chapter 'Publications Related to ORCA' for guidance on citation.
Links	Main ORCA Forum Portal | Documentation
Graphical Interface	No

1 Description

ORCA is a comprehensive, fully parallelized quantum chemistry package designed for advanced electronic structure methods. It encompasses density functional theory, many-body perturbation theory, coupled cluster methods, multireference methods, and semi-empirical quantum chemistry approaches. ORCA is capable of computing a wide range of molecular properties and serves as a fully integrated system for multi-level calculations, including QM/MM, ONIOM, and embedded crystals.

Additionally, ORCA offers several advanced features to improve computational efficiency and accuracy. These include local correlation methods, starting with PNOs and expanded to DLPNO to reduce the computational cost of coupled cluster calculations. It also incorporates RIJCOSX for efficient handling of Hartree-Fock based methods.

Furthermore, ORCA provides NEB-TS for studying reaction pathways and offers various methods for accurately calculating excited states, such as TD-DFT, EOM-CCSD, STEOM-CCSD, CASSCF with NEVPT2 or CASPT2, as well as molecular dynamics and multi-scale QM-MM models.

Please refer to documentation provided by the ORCA developers in the first place for more detailed information.

Orca Manual 5.0.4 Article Overview by Frank Nesse Article about main improvement in the version 5.0

2 Versions and Availability

On the command line interface of any bwHPC cluster you'll get a list of available versions by using the command
'module avail chem/orca'.

$ module avail chem/orca               # JUSTUS 2
------------------------------                 /opt/bwhpc/common/modulefiles/Core --------------------------------------------------------
   chem/orca/4.2.1-xtb-6.3.3    chem/orca/5.0.1-xtb-6.4.1    chem/orca/5.0.2              chem/orca/5.0.3              chem/orca/5.0.4 (D)
   chem/orca/4.2.1              chem/orca/5.0.1              chem/orca/5.0.3-xtb-6.5.1    chem/orca/5.0.4_xtb-6.6.0

3 Usage

3.1 Loading the module

You can load the default version of ORCA with the command 'module load chem/orca'.

$ module load chem/orca
module avail chem/orca
------------------------ /opt/bwhpc/common/modulefiles ----------------------
chem/orca/3.0.3    chem/orca/3.0.3-openmpi-1.6.5(default)
$ module load chem/orca

The module will try to load modules it needs to function (e.g. compiler/intel). If loading the module fails, check if you have already loaded one of those modules, but not in the version needed for Orca.

If you wish to load a specific (older) version, you can do so using e.g.
'module load chem/orca/version' to load the version you desires.

$ module load chem/orca/3.0.1    # bwUniCluster example
Please do not use this module if you do not own a valid ORCA group license.
Please cite ORCA in your publications according to ORCA documentation.
Please read 'module help chem/orca/3.0.1' before using ORCA.

Orca 3.0.3 mit OpenMPI 1.6.5 läuft stabiler! Einige MPI-Abstürze sind nachweislich (gleicher Job) damit durchgelaufen.
This version is known to be more stable with bigger jobs. Try this one if you get problems with other versions of Orca!
This version is the default now. Only available on the Chemical Cluster 'Justus'!

3.2 Program Binaries

You can find the ORCA binaries in the main folder of the ORCA system.
After loading the ORCA module (module load chem/orca/'version') this path is also set to the local $PATH- and $ORCA_BIN_DIR environments.

$ ls -x $ORCA_BIN_DIR
bwhpc-examples    manual           modulefiles   orca           orca_2aim         orca_2mkl
orca_anoint       orca_anoint_mpi  orca_asa      orca_casscf    orca_casscf_mpi   orca_chelpg
orca_ciprep       orca_cis         orca_cis_mpi  orca_cleanup   orca_cleanup_mpi  orca_cpcasscf
orca_cpscf        orca_cpscf_mpi   orca_eca      orca_ecplib    orca_eprnmr       orca_eprnmr_mpi
orca_euler        orca_fci         orca_fitpes   orca_gstep     orca_gtoint       orca_gtoint_mpi
orca_loc          orca_mapspc      orca_md       orca_mdci      orca_mdci_mpi     orca_mergefrag
orca_mp2          orca_mp2_mpi     orca_mrci     orca_mrci_mpi  orca_ndoint       orca_numfreq
orca_pc           orca_pc_mpi      orca_plot     orca_pltvib    orca_pop          orca_rel
orca_rocis        orca_rocis_mpi   orca_scf      orca_scfgrad   orca_scfgrad_mpi  orca_scfhess
orca_scfhess_mpi  orca_scf_mpi     orca_soc      orca_soc_mpi   orca_vib          orca_vpot
otool_cosmo       otool_gcp        otool_smd
$ 

Only the programs with the suffix _mpi are compiled including OPENMPI functionality.

3.3 Disk Usage

Scratch files are written to the current directory by default.
Please change to a local directory or to your local workspace (preferred) before starting your calculations.

'calc_repo' is an example name of a repository you created by using the command 'ws_allocate'.

$ cd $(ws_find calc_repo)
['your-id'-calc_repo-0]$ pwd
/work/workspace/scratch/'your-id'-calc_repo-0
['your-id'-calc_repo-0]$ 

3.4 Examples

You can copy a simple interactive example to your workspace and run it, using 'msub'

$ cd $(ws_find calc_repo)
$ cp $ORCA_EXA_DIR/bwhpc-orca-example.moab .
$ cp bwhpc-orca-example.moab myorcajob.moab 
§ vi myorcajob.moab         # do your own modifications
$ msub myorcajob.moab       # start job submission

4 ORCA-Specific Environments

To see a list of all ORCA environments set by the 'module load chem/orca/version'-command, use 'env | grep ORCA'
Or try the command 'module show 'chem/orca/version'.

$ module load chem/orca/3.0.3
$ env | grep ORCA
ORCA_VERSION=3.0.3
ORCA_MAN_DIR=/opt/bwhpc/common/chem/orca/3.0.3/manual
ORCA_EXA_DIR=/opt/bwhpc/common/chem/orca/3.0.3/bwhpc-examples
ORCA_BIN_DIR=/opt/bwhpc/common/chem/orca/3.0.3
ORCA_HOME=/opt/bwhpc/common/chem/orca/3.0.3

5 Version-Specific Information

For a more detailed information specific to a specific ORCA version, see the information available via the module system with the command 'module help chem/orca'.
For a small abstract what ORCA is about use the command 'module whatis chem/orca'.

Examples

$ module avail chem/orca
----------------------- /opt/bwhpc/common/modulefiles ---------------------------
chem/orca/3.0.1 chem/orca/3.0.3

$ module whatis chem/orca/3.0.1
chem/orca/3.0.1      : Quantum chemistry package ORCA, version 3.0.1
    (command '/opt/bwhpc/common/chem/orca/3.0.1/orca')

$ module help chem/orca/3.0.1
----------- Module Specific Help for 'chem/orca/3.0.1' ------------
This module provides the quantum chemistry package ORCA version 3.0.1
via command '/opt/bwhpc/common/chem/orca/3.0.1/orca' 
[...] 
Documentation: 
*  Max-Planck-Institut fuer Chemische Energiekonversion  
   https://cec.mpg.de/forum/portal.php
*  New features for version 3.0.1
   https://cec.mpg.de/forum/portal.php#a3
*  Manuals in pdf format:
   /opt/bwhpc/common/chem/orca/3.0.1/manual
*  Example data and a Moab example script can be found here:
   /opt/bwhpc/common/chem/orca/3.0.1/bwhpc-examples
[...]

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