Published December 12, 2015
| Version v1
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Basis sets for the 1s2 ground states of two-electron rare gas ions
Description
This file contains the exponents of Gaussian basis functions optimized in the Dirac-Coulomb approximation for the two-electron ions of the rare gases, He, Ne, Ar, Kr, Rn, and Og. The basis sets are of double-zeta (2z) to septuple-zeta (7z) quality, and include correlating sets:1p (2z), 2p1d (3z), 3p2d1f (4z), 4p3d2f1g (5g), 5p4d3f2g1h (6z), and 6p5d4f3g2h1i (7z). The basis sets are included with the DIRAC program.
Files
1s2_basis.txt
Additional details
Related works
- Is documented by
- 10.1063/1.4959452git (DOI)
References
- A. Almoukhalalati, S. Knecht, H. J. Aa. Jensen, K. G. Dyall and T. Saue, Electron correlation within the relativistic no-pair approximation. J. Chem. Phys. 145, 074104 (2016).