Electronic Structure Calculations

This page contains links to evaluated reference data for electronic structure calculations, produced by the Physics Laboratory of the National Institute of Standards and Technology.

- Atomic Reference Data for Electronic Structure Calculations
- Contains total energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several standard variants of density functional theory.

For atomic and molecular spectral data, see the Physical Reference Data page maintained by the NIST Physics Laboratory.

NIST Parallel Applications Development Environment

NIST Physics Laboratory

Comments or questions on this document should be directed to Charles Clark at