The ORCA quantum chemistry program package

• Published in: The Journal of chemical physics Vol. 152; no. 22; pp. 224108 - 224125
• Main Authors: Neese, Frank, Wennmohs, Frank, Becker, Ute, Riplinger, Christoph
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 14.06.2020
• Subjects: Chemistry; Density functional theory; Magnetic properties; Quantum chemistry; Quantum mechanics; Solvation; Spectroscopy; Transition metals; Wave functions

In this contribution to the special software-centered issue, the ORCA program package is described. We start with a short historical perspective of how the project began and go on to discuss its current feature set. ORCA has grown into a rather comprehensive general-purpose package for theoretical r...