ORCA is an ab initio, DFT and semiempirical SCF-MO package. 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.

http://www.mpibac.mpg.de/bac/logins/neese/description.php

Usage

 module load orca-dft/2.9

Reference

1. http://www.mpibac.mpg.de/bac/logins/neese/description.php
2. http://www.mpibac.mpg.de/bac/logins/neese/downloads/OrcaManual_2_9.pdf