Platinum Basis-Sets:


Pt_kokalj_1999

278 5                                    
INPUT                                    
18. 1 3 3 2 0 0
 3.90813   -9.79854    -1
 1.36279    5.79843    -2
 3.34227 -187.51594     0
 3.91136  247.96906     0
 1.07586    3.67055    -2
 2.80443  -93.02055     0
 3.52491  151.55915     0
42.63116   13.09353    -2
 4.74468   80.29385     0
0 1 4 8.0 1.00                            
 6.653000    0.282256    0.036575 
 3.995000   -1.075967   -0.284606 
 1.541000    1.131255    0.752346 
 0.559900    0.478241    0.476585 
0 1 1 1.0 1.00                            
 1.200000    1.000000    1.000000
0 1 1 1.0 1.00                            
 0.127700    1.000000    1.000000 
0 3 3 9.0 1.00                            
 4.658000   -0.026327                
 1.487000    0.495995                
 0.609300    0.594877                
0 3 1 0.0 1.00                            
 0.252700    1.000000           

A. Kokalj, M.  Causa'
"Periodic Density Functional theory study of Pt(111): surface features of slabs of different thickness"
J. Phys. Cond. Matter 11, 7463-7480 (1999).

A. Kokalj, A. Lesar, M. Hodoschek, M. Causa'
"Periodic DFT study of the PT(111): A p(1x1) atomic oxygen interaction with the surface"
J. Phys. Chem. B 103, 7222-7232 (1999). 


Pt_doll_2004
278 9
INPUT
18. 1 3 3 3 0 0
   3.309569  24.314376 0
  13.428651 579.223861 0
   6.714326  29.669491 0
   3.309569 -24.314376 0
  10.365944 280.860774 0
   5.182972  26.745382 0
   3.309569 -24.314376 0
   7.600479 120.396444 0
   3.800240  15.810921 0
   3.309569 -24.314376 0
0  0  3  2.0  1.0
  16.5595630   -0.8849447
  13.8924400    1.5011228
   5.8536080   -1.5529012
0  0  1  1.0  1.0
   1.2873200 1.
0  0  1  0.0  1.0
   0.59  1.
0  1  1  0.0  1.0
   0.11  1.0 1.0
0  2  2  6.0  1.0
   7.9251750   4.9530757
   7.3415380  -5.8982100
0  2  2  0.0  1.0
   1.9125150   0.3047425
   1.0715450   0.7164894
0  2  1  0.0  1.0
   0.4379170   1.0
0  3  4 9.0  1.0
   3.9395310  -0.5826439  
   3.5877770   0.5922576
   1.2862310   0.4736921
   0.5198140   0.5765202
0  3  1  0.0  1.0
   0.167   1.0

K. Doll 
"CO adsorption on the Pt(111) surface: a comparison of a gradient corrected functional and a hybrid functional"
Surface Science 573, 464-473 (2004).


Pt_pob_TZVP_rev2

278 11 
INPUT
18. 0 2 4 4 2 2
 14.604500 429.646087 0
  7.218287  73.156884 0
 11.577162  88.022917 0
 10.883843 175.998196 0
  6.424403  13.682274 0
  5.224198  27.414651 0
  7.699610  43.557852 0
  7.550808  65.369108 0
  3.961164   7.018596 0
  3.872777  11.391733 0
  3.379869  10.710220 0
  3.326255  14.278125 0
  5.452020 -11.651749 0
  5.412585 -14.375525 0
0 0 3 2 1.0
  30.0000000000       0.271482639000
  27.0000000000      -0.422267587740
  14.4083185640       0.443615819950
0 0 1 2 1.0
  5.76260815000       1.000000000000
0 0 1 0 1.0
  1.06835871000       1.000000000000
0 0 1 0 1.0
  0.15368971000       1.000000000000
0 2 4 6 1.0
  15.5000000000      -0.156727186290
  14.0000000000       0.238534129890
  6.11612123390      -0.310413797330
  1.57155863850       0.564735250890
0 2 1 0 1.0
  0.77232013000       1.000000000000
0 2 1 0 1.0
  0.25285881000       1.000000000000
0 3 4 8 1.0
  8.32079376110       0.062945798646
  7.42072265200      -0.090271847072
  1.65704106390       0.168125264160
  0.73943569960       0.250454169700
0 3 1 0 1.0
  1.12524984000       1.000000000000
0 3 1 0 1.0
  0.27562365000       1.000000000000
0 4 1 0 1.0
  0.56813000000       1.000000000000

J. Laun, T. Bredow
"BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization 
quality of the sixth period for solid-state calculations", 
J. Comput. Chem. (2021) https://doi.org/10.1002/jcc.26521

Pt_pob_TZVP_rev2_SOC

278 11 
STUTSC
0 0 3 2 1.0
  30.0000000000       0.271482639000
  27.0000000000      -0.422267587740
  14.4083185640       0.443615819950
0 0 1 2 1.0
  5.76260815000       1.000000000000
0 0 1 0 1.0
  1.06835871000       1.000000000000
0 0 1 0 1.0
  0.15368971000       1.000000000000
0 2 4 6 1.0
  15.5000000000      -0.156727186290
  14.0000000000       0.238534129890
  6.11612123390      -0.310413797330
  1.57155863850       0.564735250890
0 2 1 0 1.0
  0.77232013000       1.000000000000
0 2 1 0 1.0
  0.25285881000       1.000000000000
0 3 4 8 1.0
  8.32079376110       0.062945798646
  7.42072265200      -0.090271847072
  1.65704106390       0.168125264160
  0.73943569960       0.250454169700
0 3 1 0 1.0
  1.12524984000       1.000000000000
0 3 1 0 1.0
  0.27562365000       1.000000000000
0 4 1 0 1.0
  0.56813000000       1.000000000000


J. Laun, T. Bredow J. Comput. Chem.  (2022), 43:839-846
"BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculation", DOI: 10.1002/jcc.26839
Desmarais, J. K., Flament, J. P., Erba, A. (2020). Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects. Physical Review B, 101(23), 235142.

Note: To be used with CRYSTAL23