HYDROGEN BASIS SETS FOR THE CRYSTAL PROGRAM
===========================================

TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html

Title:    hydrogen "5-11G*"
Author:   R. Dovesi 
When:     1983
Comments: optimised in LiH (H-)
Use:      LiH - Ref. 1 
          LiH (001) surface - (3s 0.13 3p 0.18) - Ref. 2
          MgH2 - Ref. 3
Refs:     (1) Hartree-Fock study of lithium hydride with a polarizable basis set
              R. Dovesi et al., Phys. Rev. B 29, 3591 (1984)
          (2) M. Causa et al., Ab initio Hartree-Fock investigation of the
              surface features of LiH slabs of different thickness,
              Surf. Sci. 237, 312 (1990)
          (3) An ab initio Hartree-Fock study of electronic and structural
              properties of MgH2
              I. Baraille et al., Chem. Phys. 179, 39 (1994)

1 4
0 0 5 2.0 1.0
 120.0	   0.000267
  40.0 	   0.002249
  12.8     0.006470
   3.98    0.03291
   1.21    0.09551
0 0 1 0.0 1.0
   0.47    1.0
0 0 1 0.0 1.0
   0.14    1.0
0 2 1 0.0 1.0
   0.30    1.0


Title:    hydrogen atom
Author:   M.D. Towler
When:     1997
Comments: Completely over the top for most purposes.
          Don't forget to reoptimize the outer functions for use in
          solid/molecular calcs.
Use:      High quality basis set designed to reproduce hyperfine parameters
          and for use in quantum Monte Carlo calculations.
          FREE ATOM
          Total HF energy: -0.49993 
          Hyperfine coupling constant: 1419.3 MHz (expt 1420 MHz)
Refs:     used in  "Muonium as a hydrogen analogue in silicon and
          germanium; quantum effects and hyperfine parameters", by
          A.R. Porter, M.D. Towler and R.J. Needs, submitted to PRB (Feb 1999)

1 12
0 0 1 1.0 1.0
50362.3    1.0
0 0 1 0.0 1.0
29510.2    1.0
0 0 1 0.0 1.0
 4251.44   1.0
0 0 1 0.0 1.0
  827.084  1.0
0 0 1 0.0 1.0
  193.406  1.0
0 0 1 0.0 1.0
   50.0397 1.0
0 0 1 0.0 1.0
   13.7402 1.0
0 0 1 0.0 1.0
    3.9009 1.0
0 0 1 0.0 1.0
    1.1397 1.0
0 0 1 0.0 1.0
    0.346  1.0
0 0 1 0.0 1.0
    0.109  1.0
Extra p polarization function for use in non-atomic environments.
0 2 1 0.0 1.0
    0.1098   1.0

WHICH, WHEN CONTRACTED, BECOMES         

1 5
0 0 8 1.0 1.0
50362.3    0.00000020
29510.2    0.00000104
 4251.44   0.00001154
  827.084  0.00007679
  193.406  0.00043129
   50.0397 0.00219849
   13.7402 0.01055974
    3.9009 0.04760939
0 0 1 0.0 1.0
    1.1397 1.0
0 0 1 0.0 1.0
    0.346  1.0
0 0 1 0.0 1.0
    0.109  1.0
0 2 1 0.0 1.0
    0.1098   1.0

OR EVEN

1 4
0 0 8 1.0 1.0
50362.3    0.00000020
29510.2    0.00000104
 4251.44   0.00001154
  827.084  0.00007679
  193.406  0.00043129
   50.0397 0.00219849
   13.7402 0.01055974
    3.9009 0.04760939
0 0 2 0.0 1.0
    1.1397 0.18487289
    0.346  0.47812170
0 0 1 0.0 1.0
    0.109  1.0
0 2 1 0.0 1.0
    0.1098 1.0



Title:  hydrogen 6-31G*
Author: Pople
Comment:
Ref:    Mechanical and molecular properties of Ice VIII from
        crystal-orbial ab initio calculations.
        L. Ojamae et al., J. Chem. Phys 100, 2128 (1994)
        (see this paper for basis set, results and discussion)


Title:  hydrogen 3-1G*
Author: Pople
Comment:
Ref:    Structural, vibrational and electronic properties of a crystalline
        hydrate from ab initio periodic Hartree-Fock calculations
        (LiOH.H2O in fact)
        L. Ojamae et al., Acta. Cryst B 50, 268 (1994)
        (see this paper for basis set, results and discussion)