YTTRIUM BASIS SETS FOR THE CRYSTAL PROGRAM
==========================================

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


Title:    Yttrium Y/Y3+ all electron
Author:   M.D. Towler
When:     May 1995
Use:      Never used - optimization in atom only
Comment:  Remove outer diffuse Gaussian(s) and reoptimize valence functions 
          for crystals
Results:
              TOTAL HF ENERGY   KINETIC ENERGY   VIRIAL THEOREM
Y atom (2D)       -3331.6284065    3331.775308      -1.999955909
Roetti/Clementi   -3331.6712       3331.5421        -2.0000387
difference           +0.042794 Hartree

Y3+ ion           -3330.304967     3330.340509      -1.999989328 
NB: Y3+ basis is the same as the atomic one with the last 3 free Gaussians
    deleted, and the single electron removed from the outer 4d shell.

Y atom
======
THIS BASIS SET HAS BEEN DEVELOPED FOR THE FREE ATOM 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
39 11
0 0 9 2.0 1.0
3280464.5       0.000034
 453001.4687    0.000311
  89053.5       0.00207
  20962.40625   0.0112
   5758.650391  0.0477
   1811.57605   0.1571
    640.057678  0.3524
    248.1996    0.4237
    100.238243  0.1556
 0 1 7 8.0 1.0
   7398.068837 -0.000331 0.000888
   1665.152924 -0.00645  0.00874
    487.597884 -0.0585   0.0554
    165.171516 -0.1466   0.2187
     63.556459  0.2315   0.4481
     27.003295  0.6992   0.3949
     11.550614  0.2405   0.0952
0 1 6 8.0 1.0
    186.194323  0.00277 -0.011
     58.136799 -0.0338  -0.0761
     22.372907 -0.3426   0.084
      9.191214  0.2332   1.0027
      3.835208  1.0111   1.2353
      1.430871  0.1981   0.2452
0 3 6 10.0 1.0 
    326.68      0.00436     
     92.5137    0.03966     
     31.6247    0.18309     
     11.8247    0.41924
      4.555     0.45366
      1.7097    0.16560
0 1 3 8.0 1.0
      3.671    -1.3385  -0.1192 
      1.6014   -0.4197   0.5188 
      0.6884    4.5422   1.585 
0 1 1 0.0 1.0
      0.2905    1.0      1.0      
0 3 3 1.0 1.0
       2.7858   0.05102  
       1.0279   0.26788  
       0.3691   0.51180  
0 3 1 0.0 1.0
       0.1149   1.0 
0 1 1 2.0 1.0
      0.1446    1.0      1.0  <-- remove these three functions for Y3+
0 1 1 0.0 1.0
      0.0607    1.0      1.0  <--
0 1 1 0.0 1.0
      0.0255    1.0      1.0  <--
99 0