CAESIUM BASIS SETS FOR THE CRYSTAL PROGRAM
==========================================

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

Title:   caesium [HAYWSC pp]
Author:  I Bush, N.M. Harrison
When:    July 1994
Comment: optimized in Cs+ ion then in  CsCl (good for Cs+)
Use:     CsCl
Refs:    unpublished

255 3
HAYWSC
0 1 4 8. 0.9992 
    0.4777   -0.54505    0.48373
    1.6224    0.81397   -0.19333
    2.5942   -0.36686    0.05920
    6.7116    0.03171   -0.01008
0 1 1 0. 1.0074 
    0.2186    1.0        1.0 
0 1 1 0. 0.9907 
    0.1012    1.0        1.0 


Title:    caesium
Author:   M.D. Towler
When:     May 1996
Use:      Never used - optimization in Cs+ ion only
Comment:  Reoptimize valence functions in crystals
Results:
                  TOTAL HF ENERGY   KINETIC ENERGY   VIRIAL THEOREM 
Cs+ ion            -7553.694116      7553.399984      -2.000038940
(no HF limit calcs to compare with)

Cs+ ion
=======
THIS BASIS SET HAS BEEN DEVELOPED FOR THE FREE ION CASE AND SHOULD BE
CONSIDERED A *STARTING POINT* FOR SOLID-STATE CALCULATIONS. REMOVE
ANY DIFFUSE FUNCTIONS (EXPONENTS LESS THAN AROUND 0.1) AND REOPTIMIZE THE
REMAINING EXPONENTS/CONTRACTION COEFFICIENTS OF THE VALENCE FUNCTIONS IN
THE SITUATION OF INTEREST USING e.g. BILLY or LOPTCG. PLEASE SUMMARIZE
RESULTS TO mdt26 at phy.cam.ac.uk
55 10
0 0 9 2.0 1.0
 5091567.0     0.0000487 
  738658.0     0.000401 
  160308.0     0.002290 
   41490.2     0.011130 
   12040.1     0.046000 
    3845.22    0.153500 
    1368.4     0.348 
     545.478   0.4323 
     229.8491  0.2042 
0 1 7 8.0 1.0
   14926.078  -0.000349 0.001090 
    3459.0    -0.00632  0.00995 
    1071.0    -0.0518   0.057600 
     386.043  -0.1462   0.2171 
     158.325   0.0889   0.457600 
      73.9081  0.617    0.4702 
      36.2394  0.5006   0.2275 
0 1 6 8.0 1.0
     363.971   0.00632 -0.0129 
     137.485  -0.0238  -0.0733 
      56.6146 -0.3172   0.00223 
      25.8734 -0.0706   0.8454 
      12.3291  0.9066   1.3707 
       5.978   0.4774   0.4984 
0 3 6 10.0 1.0
     426.715   0.0145 
     127.457   0.1005 
      47.9214  0.3177 
      20.0956  0.4689 
       9.1352  0.2873 
       4.0878  0.0496 
0 1 3 8.0 1.0
       9.7098  0.488   -0.109 
       5.69    0.1631   0.2356 
       2.7177  0.0711  -0.0248 
0 3 3 10.0 1.0        
       7.9974  0.2128 
       3.2744  0.5687 
       1.3821  0.4271 
0 3 1 0.0 1.0
       0.5496  1.0 
0 1 3 8.0 1.0
       4.8272  0.1174   0.3367 
       2.4442  1.0941   1.3927 
       1.1623  0.6078   0.5449 
0 1 1 0.0 1.0
       0.4725  1.0      1.0 
0 1 1 0.0 1.0
       0.1789  1.0      1.0