LITHIUM BASIS SETS FOR THE CRYSTAL PROGRAM
==========================================

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

Title:    Li
Author:   Mike Towler
When:     May 1998
Comments: Currently being tested by Dr. J.S. Tse (as of 13/5/98)
Use:      Metallic lithium 
          (lattice constant: 3.455 A with Perdew Wang GGA - expt 3.478 A)
Refs:     None

3 5
0 0 6 2.0 1.0
 1280.97   0.000895
  244.302  0.00404
   73.1005 0.018
   19.1803 0.0911
    5.1863 0.3
    1.5641 0.5015
0 0 1 1.0 1.0
    0.5045 1.0    
0 2 1 0.0 1.0
    0.569  1.0    
0 0 1 0.0 1.0
    0.1208 1.0    
0 2 1 0.0 1.0
    0.0676 1.0    

Title:    lithium "6-1G*"   
Author:   unknown
When:     unknown
Comments: optimised in LiF (Li+)
Uses:     LiF - Ref. 1
          LiCl - Ref. 1
          Li2O (2sp exponent 0.53) - Ref. 2, 4
          Li2S (2sp exponent 0.519) - Ref. 3
Refs:     (1) M. Prencipe et al. Phys. Rev. B 51, 3391 (1995) 
          (2) R. Dovesi et al. Chemical Physics 156, 11 (1991)
          (3) A. Lichanot et al., Phys. Stat. Sol(b) 177, 157 (1993)
          (4) R. Dovesi et al., Phil. Trans. R. Soc. Lond. A 341, 203 (1992)

3 2
0 0 6 2.0 1.0
 840.0   0.00264
 217.5   0.00850
  72.3   0.0335
  19.66  0.1824
   5.044 0.6379
   1.5   1.0
0 1 1 0.0 1.0
   0.514 1.0 1.0


Title:    lithium "6-11G"    
Author:   Modification of above by L. Ojamae et al.
When:     1994
Comments: outer exponent optimized in LiOH.H2O
Use:      LiOH.H2O
Refs:     L. Ojamae et al., Acta. cryst. B 50, 268 (1994)

3 3
0 0 6 2.0 1.0
 840.0   0.00264
 217.5   0.00850
  72.3   0.0335
  19.66  0.1824
   5.044 0.6379
   1.5   1.0
0 1 1 0.0 1.0
   0.514 1.0 1.0
0 1 1 0.0 1.0
   0.216 1.0 1.0


Title:    lithium "6-11G"
Author:   R.Dovesi
When:     1984
Comments: optimized in LiH 
Use:    LiH - Ref. 1
        LiH surfaces (2s 0.51 2p 0.65) - Ref.2
        LiF (2s 0.51 2p 0.65) - Ref. 3
        Li2O (outer s and p combined in single sp at 0.5) - Ref. 5
Refs:   (1) Hartree-Fock study of lithium hydride with a polarizable basis set
            R. Dovesi et al., Phys. Rev. B 29, 3591 (1984)
        (2) Ab initio Hartree-Fock investigation of the surface features of LiH
            slabs of different thickness.
            M. Causa et al., Surf. Sci. 237, 312 (1990) 
        (3) Regular adsorption of CO molecules on LiF(001)
            M. Causa et al., Surf. Sci. 280, 1 (1993)
        (4) Comparison of quasi Hartree-Fock wave funcctions for lithium hydride
            T. Asthalter et al., Solid State Communications 83, 725 (1992)
        (5) Ab initio Hartree-Fock extended basis set calculation of the 
            electronic structure of crystalline lithium oxide
            R. Dovesi, Solid State Communications 54, 183 (1985)

3 3
0 0 6 2.0 1.0
 700.0 0.001421
 220.0 0.003973
  70.0 0.01639
  20.0 0.089954
   5.0 0.315646
   1.5 0.494595
0 0 1 0.0 1.0
   0.5 1.0 1.0
0 2 1 0.0 1.0
   0.6 1.0 1.0

Title: 		DURAND "+ valence DZP" 
Author: 	Marie-Bernadette LEPETIT
When:		1995

DURAND
0 0 4 0.0 1.0                
 2.464158 -0.0164          
 1.991405  0.0358
 0.581880  0.1321
 0.070935 -0.6071
0 0 1 1.0 1.0  
 0.06      1.0
0 2 1 0.0 1.0    
 0.12      1.0