Difference between revisions of "JUSTUS2/Software/Orca"
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K Siegmund (talk | contribs) (→Miscellaneous Notes to Usage) |
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| + | {{Softwarepage|chem/orca}} |
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| − | <!--{| align="right" {{Table|width=40%}} --> |
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| − | {|{{Softwarebox}} |
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| + | {| width=600px class="wikitable" |
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|- |
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| + | ! Description !! Content |
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| − | ! colspan="2" style="text-align:center" | Name |
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| module load |
| module load |
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| + | | chem/orca/5.0.4 |
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| − | | category/name |
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| − | <!-- Neben CIS auch bereits über Kategorien abgedeckt |
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|- |
|- |
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| Availability |
| Availability |
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| + | | [[bwUniCluster]] | [[JUSTUS2]] |
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| − | | [[bwUniCluster]] [[bwForCluster ENM]], [[bwForCluster MLS/WISO]], [[bwForCluster Theochem]], [[bwForCluster BinAC]] |
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| − | --> |
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|- |
|- |
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| License |
| License |
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| + | | [https://orcaforum.kofo.mpg.de/app.php/privacypolicy/policy EULA] |
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| − | | e.g. GPL |
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|- |
|- |
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|Citing |
|Citing |
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| + | | As described in the [https://www.kofo.mpg.de/970274/orca_manual_5_0_4.pdf manual]. Refer to Chapter 'Publications Related to ORCA' for guidance on citation. |
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| − | | |
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|- |
|- |
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| Links |
| Links |
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| − | | [https:// |
+ | | [https://orcaforum.kofo.mpg.de/app.php/portal Main ORCA Forum Portal] | [https://www.kofo.mpg.de/970274/orca_manual_5_0_4.pdf Documentation] |
| − | | |
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|- |
|- |
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| Graphical Interface |
| Graphical Interface |
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| + | | No |
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| − | | No (Yes) <!-- Yes could link to some x11-forwarding/vnc instructions --> |
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| − | |- |
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| − | | Included in module |
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| − | | <!-- mention if there is more than one software in the module, i.e. icc, ifort and debugger --> |
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| − | |||
| − | == Description == |
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| − | '''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. |
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<br> |
<br> |
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| + | = Description = |
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| + | '''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. |
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| − | 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. |
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| + | 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. |
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| − | Implemented Methods: |
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| − | * Semiempirical INDO/S, MNDO, AM1, PM3, NDDO/1 |
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| − | * Hartee Fock theory (RHF, UHF, ROHF and CASSCF) all in direct, semidirect, or conventional mode, different RI approximations |
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| − | * DFT including a reasonably large number of exchange and correlation functionals including hybrid DFT and the most recent double hybrid functionals (see below). |
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| − | * High level single reference correlation models: CCSD(T), QCISD(T), CEPA, CPF (with and without RI, Local) |
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| − | * High level ab-initio individual selecting multireference methods (MRCI, MRMP2, MRMP3, MRMP4, MRACPF, MRAQCC, SORCI, DDCI) for ground- and excited-states. |
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| − | * Geometry optimization in redundant internal coordinates using analytical gradient techniques for all SCF methods as well as MP2. |
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| − | * 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. |
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| − | * Scalar relativistic ZORA, IORA and Douglas-Kroll-Hess (DKH) approaches, picture change effects, all-electron basis sets, effective core potentials |
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| − | * The COSMO model is available throughout the package for continuum dielectric modeling of the environment. |
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| − | * QM/MM interface to GROMACS |
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| − | * Double hybrid functionals including a fraction of nonlocal correlation. Analytic gradients are also available (these methods were invented by the Grimme group). |
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| − | * Van der Waals correct density functionals. |
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| + | 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. |
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| − | For more information on features please visit the ORCA-Portal [https://orcaforum.cec.mpg.de/ ''The ORCA Portal of the Max-Planck Institute''] web page. |
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| + | Please refer to documentation provided by the ORCA developers in the first place for more detailed information, e.g.: |
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| − | = Versions and Availability = |
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| − | A list of versions currently available on the bwUniCluster and bwForCluster Chemistry can be obtained from the [https://cis-hpc.uni-konstanz.de/prod.cis Cluster Information System (CIS)]: |
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| − | {{#widget:Iframe |
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| − | |url=https://cis-hpc.uni-konstanz.de/prod.cis/bwUniCluster/chem/orca |
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| − | |width=99% |
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| − | |height=200 |
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| − | |border=1 |
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| − | }} |
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| − | <br> |
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| − | <br> |
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| + | [https://www.kofo.mpg.de/970274/orca_manual_5_0_4.pdf Orca Manual 5.0.4] |
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| − | On the command line interface of any bwHPC cluster, a list of the available i versions using |
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| − | <pre> |
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| − | $ module avail chem/orca |
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| − | </pre> |
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<br> |
<br> |
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| + | [https://wires.onlinelibrary.wiley.com/doi/full/10.1002/wcms.1606 Article Overview by Frank Nesse] |
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| − | |||
| − | == License == |
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| − | |||
| − | 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) |
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| − | - does the software use a license server |
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| − | - if yes, how many concurrent licenses can we use |
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| − | - are there other restrictions on the license (most proprietary software run on Universitiescan only be used for non-commercial research or teaching purposes) |
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| − | - Do any other restrictions apply |
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| − | |||
| − | == Usage == |
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| − | === Loading the module === |
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| − | You can load the default version of ''software name'' with the command |
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| − | <pre> |
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| − | $ module load category/softwarename |
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| − | </pre> |
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| − | |||
| − | 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''. |
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| − | If you wish to load a specific (older) version, you can do so using e.g. |
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| − | <pre> |
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| − | $ module load category/softwarename/0.0.0 |
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| − | </pre> |
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| − | to load the version 0.0.0. |
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<br> |
<br> |
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| + | [https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.81 Article about main improvement in the version 5.0] |
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| − | === Program Binaries === |
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| − | === Disk Usage === |
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| − | Scratch files are written to the current directory by default. |
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| − | Please change to a local directory before starting your calculations. For example |
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| − | <pre> |
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| − | $ mkdir -p /tmp/$USER/job_sub_dir |
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| − | $ cd /tmp/$USER/job_sub_dir |
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| − | </pre> |
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| − | |||
| − | In case of multi-node parallel jobs, you might need to create the directory on all nodes used. |
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<br> |
<br> |
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| + | = Miscellaneous Notes to Usage = |
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| − | == Examples == |
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| + | * ORCA utilizes MPI parallelization, specifically backed by OpenMPI. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes and --ntasks-per-node.<br>Avoid using the --cpus-per-task directive. All the ORCA modules load the appropriate OpenMPI module automatically. |
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| − | You can copy a simple interactive example to your home directory and run it, using: |
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| + | * To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>' |
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| − | <pre> |
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| + | * Due to potential large I/O operations, especially for post HF methods, it is advisable to place temporary files a local scratch directory.<br>To learn more about local disk space on [[JUSTUS2]], please refer to the [[JUSTUS2/Hardware#$SCRATCH and $TMPDIR|$SCRATCH and $TMPDIR]] section on the "JUSTUS2 Hardware" page. |
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| − | $ mkdir ~/SOFTWARENAME-examples/ |
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| + | * The most preferable way to load ORCA is with the specific version included, i.e., 'module load chem/orca/<version>'.<br>The default version, which may change over time, can be loaded simply with the command 'module load chem/orca'. |
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| − | $ cp -r $SOFTWARENAME_EXA_DIR/ ~/SOFTWARENAME-examples/ |
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| + | * The module includes the loading of all additional modules, especially an appropriate OpenMPI module in the case of ORCA, necessary for the proper functioning of the program, so there's no need to load additional modules separately. However, loading additional modules may be counterproductive. |
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| − | $ cd ~/SOFTWARENAME-examples/ |
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| − | $ blabla |
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| − | </pre> |
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<br> |
<br> |
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| − | |||
| − | == Version-Specific Information == |
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| − | For information specific to a single version, see the information available via the module system with the command |
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| − | <pre> |
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| − | $ module help category/softwarename |
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| − | </pre> |
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| − | <br> |
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| − | |||
| − | ---- |
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| − | [[Category:Chemistry software]][[Category:bwUniCluster]][[Category:bwForCluster_Chemistry]] |
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Latest revision as of 15:51, 29 February 2024
|
The main documentation is available via |
| 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, e.g.:
Orca Manual 5.0.4
Article Overview by Frank Nesse
Article about main improvement in the version 5.0
2 Miscellaneous Notes to Usage
- ORCA utilizes MPI parallelization, specifically backed by OpenMPI. When configuring parallel jobs in the Slurm sbatch script, use appropriate directives such as --nodes and --ntasks-per-node.
Avoid using the --cpus-per-task directive. All the ORCA modules load the appropriate OpenMPI module automatically. - To ensure successful parallel runs, it is necessary to call ORCA with the full path, i.e. '$ORCA_BIN_DIR/orca <input_file>'
- Due to potential large I/O operations, especially for post HF methods, it is advisable to place temporary files a local scratch directory.
To learn more about local disk space on JUSTUS2, please refer to the $SCRATCH and $TMPDIR section on the "JUSTUS2 Hardware" page. - The most preferable way to load ORCA is with the specific version included, i.e., 'module load chem/orca/<version>'.
The default version, which may change over time, can be loaded simply with the command 'module load chem/orca'. - The module includes the loading of all additional modules, especially an appropriate OpenMPI module in the case of ORCA, necessary for the proper functioning of the program, so there's no need to load additional modules separately. However, loading additional modules may be counterproductive.
