PALLADIUM BASIS SETS FOR THE CRYSTAL PROGRAM
============================================

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

Title:    Palladium Pd/Pd2+
Author:   M.D. Towler
When:     June 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 
Pd atom (3F)        -4937.7161395    +4937.2158095    -2.0001013385
(Roetti/Clementi)   -4937.7709       +4937.6619       -2.0000221
difference           +0.0548 Hartree
 
Pd2+ ion            -4936.9534873    +4936.7724005    -2.0000366812

Notes:
======
(1) Atomic energies refer to 5s2,4d8 configuration
(2) Pd2+ basis is same as atom with last three free Gaussian functions removed
(3) In semi-ionic situations it is possibly better to remove only the
    last two Gaussians from the atomic basis, leaving the shell with
    exponent 0.1603.

Pd 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
46 11
0 0 9 2.0 1.0
 3475401.5       0.0000487
  524113.46875   0.000378
  113577.703125  0.00224
   28654.646484  0.0112
    8199.809570  0.0467
    2600.280762  0.156
     918.663635  0.3522
     361.790894  0.426
     150.383759  0.1791
0 1 7 8.0 1.0
   10065.269531 -0.000332 0.00103
    2326.912354 -0.0064   0.00951
     706.701660 -0.0552   0.0569
     248.409164 -0.1472   0.219
      98.364975  0.1631   0.4579
      44.253586  0.6367   0.4239
      20.932655  0.3724   0.1596
0 1 6 8.0 1.0
     217.914291  0.00609 -0.0148
      83.071999 -0.0363  -0.0717
      35.081699 -0.3303   0.0507
      15.384928  0.0551   0.9055
       7.080385  0.9509   1.2842
       3.305444  0.3805   0.3963
0 3 6 10.0 1.0
     317.395     0.0109 
      94.6159    0.0775 
      35.223     0.2641 
      14.41      0.4564 
       6.1175    0.3681 
       2.4836    0.078 
0 1 3 8.0 1.0
       5.6089   -4.0915  -0.0681 
       2.5566    1.4512   0.5443 
       1.1125    9.8104   0.9438 
0 1 1 0.0 1.0
       0.4607    1.0      1.0 
0 3 3 8.0 1.0
       4.0458    0.1819 
       1.5547    0.4948 
       0.6024    0.4779 
0 3 1 0.0 1.0
       0.2315    1.0 
0 1 1 2.0 1.0
       0.1603    1.0      1.0 
0 1 1 0.0 1.0
       0.0627    1.0      1.0 
0 1 1 0.0 1.0
       0.0264    1.0      1.0