ORCA
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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.
Licensing
If you wish to use 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.