SODIUM BASIS SETS FOR THE CRYSTAL PROGRAM ========================================= TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: sodium "8-511G" Author: unknown When: unknown Comment: optimized in NaCl Use: NaCl - Ref. 1, 2 Na2O (3sp and 4sp exponents 0.548, 0.273) - Ref. 3, 5 Na2S (4sp 0.215, add d 0.4) - Ref. 4 Refs: (1) M. Prencipe et al. Phys. Rev. B 51, 3391 (1995) (2) E. Apra et al., J. Phys. Condens. Matter 5, 2969 (1993) (3) R. Dovesi et al., Chem. Phys. 156, 11 (1991) (4) A. Lichanot et al., Phys. Stat. Solidi (b) 177, 157 (1993) (5) R. Dovesi et al., Phil. Trans. R. Soc. Lond. A 341, 203 (1992) 11 4 0 0 8 2.0 1.0 56700.0 0.000225 8060.0 0.00191 1704.0 0.01105 443.6 0.05006 133.1 0.1691 45.8 0.3658 17.75 0.3998 7.38 0.1494 0 1 5 8.0 1.0 119.0 -0.00673 0.00803 25.33 -0.0798 0.0639 7.80 -0.0793 0.2074 3.00 0.3056 0.3398 1.289 0.5639 0.3726 0 1 1 0.0 1.0 0.578 1.0 1.0 0 1 1 0.0 1.0 0.323 1.0 1.0