MANGANESE BASIS SETS FOR THE CRYSTAL PROGRAM
============================================

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

Title:     manganese 
Author:    M.D. Towler
When:      1992
Comments:  valence shells optimized in MnO (Mn 2+)
Use:       (see the references for modifications made to this basis set for
            different materials)
           MnO [F, AF1, AF2] - Refs. 1,3,11,12
           MnO at high pressure - Ref. 7
           KMnF3 - Ref. 2
           Mn0/MgO solutions - Refs. 4,5
           MnO2 - Ref. 9
           Li doped MnO2 - Ref. 6
           MnCr2O4 spinel - Ref. 8
           MnS - Ref. 10
           CaMnO3 - Ref. 13
Refs:  
(see https://vallico.net/mike_towler/crystal_refs.html for more details)
(1)  Ab initio study of MnO and NiO, M.D. Towler et al. 
     Phys. Rev. B, 50, 5041 (1994)
(2)  KMnF3 - R. Dovesi et al Faraday discussions 106 p.173 (1997)
(3)  MnO, W.C. Mackrodt et al., Phil. Mag. A 68, 653 (1993)
(4)  K.D. Heath et al., J. Mater. Chem. 4, 825 (1994)
(5)  M.D. Towler et al., J. Phys.:Cond. Matter, 7, 6231 (1995)
(6)  WC Mackrodt EA Williamson, Phil. Mag. B 77(4) p.1077 (1998)
(7)  WC Mackrodt et al, Phil. Mag. B 77, p1063 (1998)
(8)  FF Fava et al, J Phys: Cond Mat 9(48) p. 10715 (1997)
(9)  WC Mackrodt EA Williamson, J Chem Soc - Far Trans 93 p.3295 (1997)
(10) RI Hines et al, J Phys: Cond Mat 9(34) p. 7105 (1997)
(11) WC Mackrodt EA Williamson, Ber. Bunsen. Gesellshaft 101 p.1215 (1997)
(12) WC Mackrodt EA Williamson J Phys: Cond Mat 9 p. 6591 (1997)
(13) FF Fava et al J Phys: Cond Mat 9, p. 489 (1997)

25 7
0 0 8 2.0 1.0
   292601.0     0.000227
    42265.0     0.0019
     8947.29    0.0111
     2330.32    0.0501
      702.047   0.1705
      242.907   0.3691
       94.955   0.4035
       39.5777  0.1437
0 1 6 8.0 1.0
      732.14   -0.0053  0.0086
      175.551  -0.0673  0.0612
       58.5093 -0.1293  0.2135
       23.129   0.2535  0.4018
        9.7536  0.6345  0.4012
        3.4545  0.2714  0.2222
0 1 4 8.0 1.0
       38.389   0.0157 -0.0311
       15.4367 -0.2535 -0.0969
        6.1781 -0.8648  0.2563
        2.8235  0.9337  1.6552
0 1 1 0.0 1.0
        1.2086  1.0     1.0
0 1 1 0.0 1.0
        0.4986  1.0     1.0
0 3 4 5.0 1.0
        22.5929 0.0708
        6.1674  0.3044
        2.0638  0.5469
        0.7401  0.5102
0 3 1 0.0 1.0
        0.249   1.0


Title:	Mn [HAYWSC pp]
Author: F Freyria Fava, R Dovesi
When:	1996
Refs:   Unpublished

225 5
HAYWSC
0 1 3 8.0 1.0
 22.9512   -0.00189  0.02872 
  5.135427 -0.66108  0.24531 
  3.61422   0.42947 -0.52347
0 1 1 0.0 1.0
  1.283     1.0      1.0    
0 1 1 0.0 1.0
  0.5058    1.0      1.0    
0 3 4 8.0 1.0                       
 35.3511    0.02748     
  9.6888    0.14835     
  3.2186    0.36932     
  1.09526   0.47933     
0 3 1 0.0 1.0
  0.3562    1.0