JUSTUS2/Software/Orca

Name
module load	category/name
License	e.g. GPL
Citing
Links	Homepage; Documentation
Graphical Interface	No (Yes)
Included in module

1 Description

ORCA is a modern electronic structure program package. It is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules.

ORCA is able to carry out geometry optimizations and to predict a large number of spectroscopic parameters at different levels of theory. Besides the use of Hartee Fock theory, density functional theory (DFT) and semiempirical methods, high level ab initio quantum chemical methods, based on the configuration interaction and coupled cluster methods, are included into ORCA to an increasing degree.

Implemented Methods:

• Semiempirical INDO/S, MNDO, AM1, PM3, NDDO/1
• Hartee Fock theory (RHF, UHF, ROHF and CASSCF) all in direct, semidirect, or conventional mode, different RI approximations
• DFT including a reasonably large number of exchange and correlation functionals including hybrid DFT and the most recent double hybrid functionals (see below).
• High level single reference correlation models: CCSD(T), QCISD(T), CEPA, CPF (with and without RI, Local)
• High level ab-initio individual selecting multireference methods (MRCI, MRMP2, MRMP3, MRMP4, MRACPF, MRAQCC, SORCI, DDCI) for ground- and excited-states.
• Geometry optimization in redundant internal coordinates using analytical gradient techniques for all SCF methods as well as MP2.
• Excited state calculations via TD-DFT and CI-singles (CIS). For CIS an analytic gradient is also available. The doubles correction is available for CIS(D) in an efficient implementation.
• Scalar relativistic ZORA, IORA and Douglas-Kroll-Hess (DKH) approaches, picture change effects, all-electron basis sets, effective core potentials
• The COSMO model is available throughout the package for continuum dielectric modeling of the environment.
• QM/MM interface to GROMACS
• Double hybrid functionals including a fraction of nonlocal correlation. Analytic gradients are also available (these methods were invented by the Grimme group).
• Van der Waals correct density functionals.

For more information on features please visit the ORCA-Portal The ORCA Portal of the Max-Planck Institute web page.

2 Versions and Availability

A list of versions currently available on the bwUniCluster and bwForCluster Chemistry can be obtained from the

Cluster Information System (CIS)

{{#widget:Iframe |url=https://cis-hpc.uni-konstanz.de/prod.cis/bwUniCluster/chem/orca |width=99% |height=200 |border=1 }}

On the command line interface of any bwHPC cluster, a list of the available i versions using

$ module avail chem/orca

2.1 License

The ORCA license is considered as a "Research group" license. Thus anyone who directly associated with your research group is covered by the license and may share your copy of ORCA on all computer resources of your group.

This license only applies to academic users. Commercial use of ORCA is prohibited under the terms of this license.

Complete ORCA Users License Agreement

2.2 Usage

2.2.1 Loading the module

You can load the default version of ORCA with the command

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

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

2.2.3 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 $(ws_find calc_repo)
kn_pop123456-calc_repo-0]$ pwd
/work/workspace/scratch/kn_pop123456-calc_repo-0
kn_pop123456-calc_repo-0]$ 

2.3 Examples

You can copy a simple interactive example to your home directory and run it, using:

$ 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

2.4 ORCA-Specific Environments

To see a list of all ORCA environments set by the 'module load'-command use:

$ 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
$ 

2.5 Version-Specific Information

For information specific to a specific ORCA version, see the information available via the module system with the command

$ module help category/softwarename

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