################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2009
#
#  Suggested "light" defaults for Cl atom (to be pasted into control.in file)
#  Be sure to double-check any results obtained with these settings for post-processing,
#  e.g., with the "tight" defaults and larger basis sets.
#
#  2020/09/08 Added f function to "light" after reinspection of Delta test outcomes.
#             This was done for all of Al-Cl and is a tricky decision since it makes
#             "light" calculations measurably more expensive for these elements.
#             Nevertheless, outcomes for P, S, Cl (and to some extent, Si) appear
#             to justify this choice.
#
################################################################################
  species        Cl
#     global species definitions
    nucleus             17
    mass                35.453
#
    l_hartree           4
#
    cut_pot             3.5          1.5  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         45 5.0
    radial_multiplier   1
    angular_grids       specified
      division   0.4412  110
      division   0.5489  194
      division   0.6734  302
#      division   0.7794  434
#      division   0.9402  590
#      division   1.0779  770
#      division   1.1792  974
#      outer_grid  974
      outer_grid  302
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      3  s   2.
    valence      3  p   5.
#     ion occupancy
    ion_occ      3  s   1.
    ion_occ      3  p   4.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.65 A, 2.0 A, 2.5 A, 3.25 A, 4.0 A
#
################################################################################
#  "First tier" - improvements: -429.57 meV to -15.03 meV
     ionic 3 d auto
     hydro 2 p 1.9
     hydro 4 f 7.4
     ionic 3 s auto
#     hydro 5 g 10.4
#  "Second tier" - improvements: -7.84 meV to -0.48 meV
#     hydro 3 d 3.3
#     hydro 5 f 9.8
#     hydro 1 s 0.75
#     hydro 5 g 11.2
#     hydro 4 p 10.4
#  "Third tier" - improvements: -1.00 meV to -0.12 meV
#     hydro 4 d 12.8
#     hydro 4 f 4.6
#     hydro 4 d 10.8
#     hydro 2 s 1.8
#     hydro 3 p 3
#  Further functions that fell out - improvements: -0.10 meV and below
#     hydro 5 f 14.4
#     hydro 4 s 12.8
#     hydro 3 d 11.6
#     hydro 4 s 4.1
