CHLORINE BASIS SETS FOR THE CRYSTAL PROGRAM =========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: chlorine Author: unknown When: unknown Comments: optimised in NaCl - good for Cl- situations Use: NaCl - Refs. 2, 3 LiCl (0.332, 0.116) outer sp - Ref. 2 KCl (0.333, 0.117) - Ref. 2 MgCl2 (Cl -0.5) outer sp(0.15) add d(0.5) - Ref. 1 Ref: (1) N.M. Harrison et al., J. Phys.: Cond. Mat. 4, 3873 (1992) (2) M. Prencipe et al. Phys. Rev. B. 51, 3391 (1995) (3) E. Apra et al. J. Phys.: Cond. Mat. 5, 2969 (1993) 17 5 0 0 8 2.0 1.0 135320.0 0.000225 19440.0 0.00191 4130.0 0.01110 1074.0 0.04989 323.4 0.1703 111.1 0.3683 43.4 0.4036 18.18 0.1459 0 1 6 8.0 1.0 324.8 -0.00763 0.00820 73.00 -0.0829 0.0605 23.71 -0.1046 0.2115 9.138 0.2540 0.3765 3.930 0.695 0.3967 1.329 0.399 0.186 0 1 3 8.0 1.0 4.755 -0.3740 -0.0340 1.756 -0.4754 0.1617 0.785 1.3400 0.9250 0 1 1 0.0 1.0 0.320 1.0 1.0 0 1 1 0.0 1.0 0.125 1.0 1.0 Title: chlorine [HAYWLC pp] Author: E. Apra When: 1991 Use: AgCl Ref: E. Apra et al., Chem. Phys. Lett. 186, 329 (1991) 217 2 HAYWLC 0 1 3 7.0 1.0 4.221 -0.0338 -0.0657 1.769 -0.3131 0.090 0.498 0.8138 0.5776 0 1 1 0.0 1.0 0.16018 1.0 1.0