The National Institute of Standards and Technology (NIST) has published a comprehensive set of atomic reference data for electronic structure calculations. The data is presented in a standardized format that includes:
1. Atomic number, chemical symbol, and ground electronic configuration for each element
2. Total energy and its decomposition into kinetic, electron-electron interaction, electron-nucleus interaction, and exchange-correlation energies
3. Orbital eigenvalues for each element
The data is provided in Hartree energy units, with a specific notation and file format. The data files are organized into directories based on approximation method (e.g., RLDA, ScRLDA) and charge state (neutral, cation).
The standardized format and data organization facilitate easy retrieval and analysis using standard Unix commands. The data is available in compressed archive format for convenient distribution and storage.
This comprehensive atomic reference data set will be valuable for researchers working on electronic structure calculations and quantum chemistry simulations. The standardized format and organization will enable consistent comparison and integration of data from different sources and methods.
Keywords: Eigenvalues, Hartree, Orbital, Electron, Configuration
