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ORCA

ORCA

ORCA is an ab initio, DFT, and semi-empirical SCF-MO package developed by Frank Neese et al. at the Max Planck Institut für Kohlenforschung.

Orbital and density plots

If you run a calculation using !LARGEPRINT on the main input and Save output to a file, you can visualize the orbitals by opening the basename.out file in Avogadro.

Useful references:

ORCA input library
ORCA Tutorials by FAccTs

Citation

Published works based on the usage of ORCA must contain appropriate citation. The generic reference for ORCA are:
Neese, F. (2012) The ORCA program system, Wiley Interdiscip. Rev.: Comput. Mol. Sci., 2, 73-78.
Neese, F. (2017) Software update: the ORCA program system, version 4.0, Wiley Interdiscip. Rev.: Comput. Mol. Sci., 8, e1327.

This post is licensed under CC BY 4.0 by the author.