STRONTIUM BASIS SETS FOR THE CRYSTAL PROGRAM
============================================

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

Title:    Strontium (Hay-Wadt small core pseudo)
Author:   unknown
When:     unknown
Use:      SrTiO3
Ref:      None

238 3            
HAYWSC
0 1 3 8.0 1.0
 3.2429  0.23210 -0.12996
 2.4027 -0.70898  0.050457
 0.69328 0.83095  0.63717
0 1 1 0.0 1.0
 0.26214 1.0      1.0
0 3 3 0.0 1.0
 3.922   0.00002362
 1.095  -0.0003429
 0.380   0.004471

Data for cubic SrTiO3
             PSEUDO HWSC     AE (see below)
a(A)=           3.928      3.936
B(GPa)=         213.0      212.0
BE(hartree)=    0.785      0.7733


Title:    Strontium all-electron
Author:   Federica Freyria-Fava
When:     1995
Use:      SrTiO3
Ref:      unpublished
Results:
E(Sr2+)              = -3130.908424 KE=             virial coeff.=
E(Sr) 1S             = -3131.464765 KE=             virial coeff.= 1.999883004
E(Sr Roetti-Clementi)= -3131.5379   KE=3131.4765    virial coeff.= 2.0000196
                          +0.073135
NB: Sr2+ basis is same as atom with last three Gaussian functions removed.

Sr 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
38 9
0 0 9 2.0 1.0 
3157750.0      0.000033 
 464133.0      0.000278 
  87835.4      0.00205 
  19947.7      0.0112 
   5452.905    0.04785 
   1711.1015   0.15718 
    604.84021  0.3528 
    233.51261  0.42354 
     93.860247 0.1516 
0 1 7 8.0 1.0 
   6659.11    -0.000356    0.000925 
   1626.7     -0.0058      0.00796 
    465.556   -0.059       0.056 
    154.606   -0.1463      0.2201 
     59.5408   0.2408      0.4475 
     24.9617   0.7104      0.3959 
     10.4938   0.2152      0.0837 
0 1 6 8.0 1.0 
    207.892   -0.000163   -0.0113 
     58.656   -0.0266     -0.0791 
     20.9652  -0.3622      0.064 
      8.5333   0.3015      1.0275 
      3.3564   1.1306      1.2333 
      1.2045   0.1213      0.1236 
0 3 5 10.0 1.0 
    362.124    0.00287 
     98.4568   0.0305 
     31.6779   0.1628 
     11.2938   0.3948 
      4.2463   0.4279 
0 3 1 0.0 1.0
      1.5807   1.0 
0 1 4 8.0 1.0
      4.8242  -0.2373     -0.2512 
      1.8089  -0.7268      0.4074 
      0.6653   2.3155      3.3474 
      0.2385   0.9771      1.8135 
0 1 1 2.0 1.0
      0.3627   1.0         1.0  
0 1 1 0.0 1.0
      0.0559   1.0         1.0  <--- Remove these functions in crystalline case
0 1 1 0.0 1.0
      0.025    1.0         1.0  <---