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

Anything specific to the licensing model goes here. If the Program is GPL or one of the over very common free software licenses, you can probably remove this section. Things that should be mentioned here (if they apply) - does the software use a license server - if yes, how many concurrent licenses can we use - are there other restrictions on the license (most proprietary software run on Universitiescan only be used for non-commercial research or teaching purposes) - Do any other restrictions apply

2.2 Usage

2.2.1 Loading the module

You can load the default version of software name with the command

$ module load category/softwarename

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 category/softwarename/0.0.0

to load the version 0.0.0.

2.2.3 Disk Usage

Scratch files are written to the current directory by default. Please change to a local directory before starting your calculations. For example

$ mkdir -p /tmp/$USER/job_sub_dir 
$ cd /tmp/$USER/job_sub_dir 

In case of multi-node parallel jobs, you might need to create the directory on all nodes used.

2.3 Examples

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

$ mkdir ~/SOFTWARENAME-examples/
$ cp -r $SOFTWARENAME_EXA_DIR/ ~/SOFTWARENAME-examples/
$ cd ~/SOFTWARENAME-examples/
$ blabla

2.4 Version-Specific Information

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

$ module help category/softwarename

---