ORCA is a versatile ab-initio quantum chemistry software package for electronic structure calculations
spectroscopy
and molecular property prediction. We present an overview of recent ORCA developments with emphasis on performance
scalability
and practical applications for large-scale compound space exploration.
Recent releases introduce substantial performance improvements
including optimized parallel efficiency
improved memory management
and enhanced tools for high-throughput calculations. ORCA’s methodological capabilities have been extended across electronic structure model types
molecular properties
and multi-scale approaches
enabling accurate and efficient simulations for systems of increasing size and complexity. Advances in spectroscopic methods further support reliable simulations of electronic
vibrational
and magnetic spectra.
We highlight application-driven developments such as improved solvation modeling with explicit solvent treatments
containerized ORCA deployments via Docker
integration with GOAT for efficient conformer search
and a brief overview of the OPI as a streamlined interface for ORCA workflows.
Christoph Plett and Anneke Dittmer