Orca

Search Software

ORCA is a quantum chemistry tool 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 correlated ab initio methods. It can also treat environmental and relativistic effects.

SW Documentation: 

To run this software interactively in a Linux environment run the commands:

module load orca
orca

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

Short Name: 
Orca
SW Module: 
orca
Service Level: 
Minimal