ORCA
This software is under support tier 3!
Software description
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.
Homepage: orcaforum.cec.mpg.de/
Available Modules
6.0.1-hpc1
Load with:
[user@system ~]$ module load ORCA/6.0.1-hpc1
6.0.0-hpc1
Load with:
[user@system ~]$ module load ORCA/6.0.0-hpc1
5.0.4-nsc1
This is the currently recommended module!
Load with:
[user@system ~]$ module load ORCA/5.0.4-nsc1