Information
Purpose: electronic Structure Calculations
Latest version: 4.0.0
License: Mixed - Free for academics; forbidden for commercial.
Website: https://orcaforum.cec.mpg.de/
ORCA is a program that implements HF, DFT, semi-empirical, and high level ab initio (CI and CC) methods with gaussian basis sets for electronic structure calculations.
ORCA implements a variety of standard quantum chemistry methods, but is especially tailored at geometry optimisation and prediction of spectroscopic parameters in open-shell molecular systems. It can be coupled to Gromacs for QM/MM calculations.
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