ORCA is a multi-purpose quantum-chemical software package. It features a wide variety of methods ranging from semi-empirical methods to density functional theory to correlated single- and multi-reference wave-function based methods. Environmental as well as relativistic effects can be taken into account. ORCA is the leading software tool in the calculation of spectroscopic properties of open-shell molecules.
Availability:
Available on managed Windows workstations via WPKG.
Available on managed Linux workstations as an environment module.
Licence Details:
Orca may be used in academia for academic purposes.
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