The ORCA program system

TLDR

ORCA is a general‑purpose quantum chemistry package that implements virtually all modern electronic‑structure methods and targets large molecules, transition‑metal complexes, and their spectroscopic properties. The program is intended to be general, extendable, efficient, and user‑friendly, and the article reviews its capabilities and performance. ORCA employs standard Gaussian basis sets and is fully parallelized. © 2011 John Wiley & Sons, Ltd.; article categorized under Software > Quantum Chemistry.

Abstract

Abstract ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis functions and is fully parallelized. The article provides an overview of its current possibilities and documents its efficiency. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Software > Quantum Chemistry