Orca¶

General information¶

Installed versions¶

Read information about how to load this software in your environment by searching for Lmod module.

ORCA is an ab initio quantum chemistry program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. https://orcaforum.kofo.mpg.de/

Running ORCA in parallel¶

Note that for using multiple cores, the following must be included in the .inp:

%pal nprocs X end

Please consult the official ORCA documentation for more details