ORCA

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. It can also treat environmental and relativistic effects.

More information

• Homepage: https://orcaforum.kofo.mpg.de

Availability

Module	Manneback	Lemaitre4
ORCA/5.0.3-gompi-2021b	√	√
ORCA/6.0.0-gompi-2023b	√	√