RUTHENIUM BASIS SETS FOR THE CRYSTAL PROGRAM
============================================

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


Title:    Ruthenium 
Author:   M.D. Towler
When:     Jan 2000 (based on 1995 atomic set given below)
Use:      RuSr2GdCu2O8
Ref:      to be published

44 9
0 0 9 2.0 1.0
 3166277.0       0.0000488
  482609.1875    0.00037
  105231.703125  0.00219
   26313.605469  0.0112
    7459.587891  0.0469
    2360.604004  0.1563
     833.396240  0.3526
     326.658875  0.4256
     134.861252  0.1722
0 1 7 8.0 1.0
    9112.118164 -0.000365 0.00102
    2105.316895 -0.00667  0.00942
     637.714905 -0.0568   0.0565
     222.595306 -0.1476   0.2188
      87.473663  0.1814   0.4567
      38.763508  0.6558   0.4141
      18.197332  0.338    0.1416
0 1 6 8.0 1.0
     198.430430  0.0057  -0.0145
      74.031459 -0.0379  -0.0729
      31.257783 -0.336    0.0624
      13.428948  0.0911   0.9371
       6.114899  0.9727   1.2605
       2.837471  0.3545   0.3796
0 3 6 10.0 1.0
     302.699     0.00952
      90.0461    0.0687
      33.4152    0.2419
      13.6072    0.4398
       5.7385    0.3871
       2.3658    0.1007
0 1 3 8.0 1.0
       4.8237   -3.7531  -0.0844
       2.2638    1.209    0.53
       0.9834    9.1158   0.9781
0 1 1 0.0 1.0
       0.4137    1.0      1.0
0 1 1 0.0 1.0
       0.2    1.0      1.0
0 3 3 5.0 1.0
       3.5258    0.1525
       1.3399    0.4625
       0.5147    0.4814
0 3 1 0.0 1.0
       0.25    1.0


Title:    Ruthenium Ru/Ru2+
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 
Ru atom (5D)        -4441.43053762   4441.1167642     -2.0000706516
(Roetti/Clementi)   -4441.4746       4441.3952        -2.0000179
difference           +0.04406 Hartree

Ru2+ ion            -4440.708788     4440.608249      -2.0000226408

NB: Atomic energies refer to 5s2,4d6 configuration
NB: Ru2+ basis is same as atom with last three free Gaussian functions removed
NB: In semi-ionic situations it is possibly better to remove only the
    last two Gaussians from the atomic basis, leaving the shell with
    exponent 0.1514.

Ru 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
44 11
0 0 9 2.0 1.0
 3166277.0       0.0000488
  482609.1875    0.00037
  105231.703125  0.00219
   26313.605469  0.0112
    7459.587891  0.0469
    2360.604004  0.1563
     833.396240  0.3526
     326.658875  0.4256
     134.861252  0.1722
0 1 7 8.0 1.0
    9112.118164 -0.000365 0.00102
    2105.316895 -0.00667  0.00942
     637.714905 -0.0568   0.0565
     222.595306 -0.1476   0.2188
      87.473663  0.1814   0.4567
      38.763508  0.6558   0.4141
      18.197332  0.338    0.1416
0 1 6 8.0 1.0
     198.430430  0.0057  -0.0145
      74.031459 -0.0379  -0.0729
      31.257783 -0.336    0.0624
      13.428948  0.0911   0.9371
       6.114899  0.9727   1.2605
       2.837471  0.3545   0.3796
0 3 6 10.0 1.0
     302.699     0.00952 
      90.0461    0.0687 
      33.4152    0.2419 
      13.6072    0.4398 
       5.7385    0.3871 
       2.3658    0.1007 
0 1 3 8.0 1.0
       4.8237   -3.7531  -0.0844 
       2.2638    1.209    0.53 
       0.9834    9.1158   0.9781 
0 1 1 0.0 1.0
       0.4137    1.0      1.0 
0 3 3 6.0 1.0
       3.5258    0.1525 
       1.3399    0.4625 
       0.5147    0.4814 
0 3 1 0.0 1.0
       0.1983    1.0 
0 1 1 2.0 1.0
       0.1514    1.0      1.0 
0 1 1 0.0 1.0
       0.0627    1.0      1.0 
0 1 1 0.0 1.0
       0.0274    1.0      1.0