Orca

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Description

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.

Availability

Version 2.6.4 and 3.0.1. Available for every academic user after registration. Modules:

orca-2.6.4
orca-3.0.1
orca-4.0.2 – licence change, new application is required, see link below
orca-4.1.1 – same EULA rules as for version 4.0.2

Notice: To use the application you first need to accept it's licence.

Licence

https://orcaforum.kofo.mpg.de/app.php/privacypolicy/policy

Use

Example of environment initialization:

module add orca-3.0.1

or

module add orca-4.1.1

Notice: You should always run the Orca program with it's full path because it's finding the program parts according to the run path. Example:

$(which orca) input

or directly

/software/orca-3.0.1/bin/orca input
/software/orca/4.1.1/bin/orca input

Notice: This application supports parallel computing (MPI, OpenMP) which can have weird consequences. For more details about parallel computing visit the page How to compute/Parallelization.

orca 4.1.1

module add orca-4.1.1
orca --help
orca input

Documentation

Dokumentation is available at https://sites.google.com/site/orcainputlibrary/home or in file /software/orca-3.0.1/doc/OrcaManual.pdf or /software/orca/4.1.1/orca_manual_4_1_1.pdf

Program manager

meta@cesnet.cz

Homepage

https://orcaforum.kofo.mpg.de/app.php/portal