ORCA: Difference between revisions
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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. | 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. | ||
* Project site: https://orcaforum.kofo.mpg.de/app.php/portal | |||
* Installation Manual: https://www.orcasoftware.de/tutorials_orca/first_steps/install.html | |||
== Licensing == | == Licensing == | ||
If you wish to use prebuilt ORCA executables: | If you wish to use '''centrally installed''' prebuilt ORCA executables: | ||
# You have to register at https://orcaforum.kofo.mpg.de/ | # You have to register at https://orcaforum.kofo.mpg.de/ | ||
Revision as of 18:23, 1 March 2023
General
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.
- Project site: https://orcaforum.kofo.mpg.de/app.php/portal
- Installation Manual: https://www.orcasoftware.de/tutorials_orca/first_steps/install.html
Licensing
If you wish to use centrally installed prebuilt ORCA executables:
- You have to register at https://orcaforum.kofo.mpg.de/
- You will receive a first email to verify the email address and activate the account. Follow the instructions in that email.
- Once the registration is complete, you will get a second email stating that the "registration for ORCA download and usage has been completed".
- Contact us requesting access to ORCA with a copy of the second email at support@hpc.ucalgary.ca.