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.
Please note that ORCA does not currently support GPU acceleration. Therefore, when utilizing ORCA on our HPC cluster, it is essential to optimize job scripts and resource allocation for CPU-based calculations to achieve optimal performance.