NIST Atomic Reference Data for Electronic Structure Calculations - SRD 141
Description
Atomic Reference Data for Electronic Structure Calculations contains total energies, partial energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several standard variants of density-functional theory, both non-relativistic and relativistic. This data has been calculated to micro-Hartree accuracy to provide a benchmark for electronic structure calculations.
Resources
| Name |
Format |
Description |
Link |
|
21 |
DOI Access to NIST Atomic Reference Data for Electronic Structure Calculations - SRD 141 |
https://dx.doi.org/10.18434/T4ZP4F |
Tags
- density-functional
- differentials
- orbitals
- periodic-tables
- eigen-value
- coulombs
- chemicals
- physical
- electronics
- dirac
- gases
- computational-physics
- atoms
- electronic-structures
- condensed-matters
- local-densities
- atomic-structures
- clusters
- relativistics
- solid-states
- molecule
- theoretical-physics