Ruthenium Basis-Sets:

 


Ru_mLANL2DZ_Masys_2013

244 7
HAYWSC
0 0 3 2.0 1.0
2.565      -1.043106 
1.508       1.331479 
0.5129      0.5613065 
0 0 4 1.0 1.0
2.565       0.8770128 
1.508      -1.263466 
0.5129     -0.8384987 
0.1362      1.063777 
0 2 3 6.0 1.0
4.859      -0.0945755 
1.219       0.7434798 
0.4413      0.3668144
0 2 3 0.0 1.0
4.859       0.02740523 
1.219      -0.2772674 
0.4413     -0.01280913 
0 2 1 0.0 1.0
0.1301      1.0
0 3 3 7.0 1.0
4.195       0.0485729 
1.377       0.5105223 
0.4828      0.5730028
0 3 1 0.0 1.0 
0.1329      1.0

Š. Masys, V. Jonauskas, S. Grebinskij, S. Mickevicius, V. Pakštas, and  M. Senulis, 
"Theoretical and experimental study of non-stoichiometric  SrRuO3: a role of oxygen 
vacancies in electron correlation effects",  Lith. J. Phys. 53, 150 (2013).

Ru_9763-11d631G_Sharma_2015

44 9
0 0 9 2. 1.
 3166277   0.00004
 482609.1875   0.00037
 105231.7031   0.00219
 26313.60547   0.0112
 7459.587891   0.0469
 2360.604004   0.1563
 833.39624   0.3526
 326.658875   0.4256
 134.861252   0.1722
0 1 7 8. 1.
 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. 1.
 198.43043   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. 1.
 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. 1.
 4.8237   -3.7531   -0.0844
 2.2638   1.209   0.53
 0.9834   9.1158   0.9781
0 1 1 1. 1.
 0.4137   1.0   1.0
0 1 1 0. 1.
 0.2   1.0
0 3 3 7. 1.
 3.5258   0.1719
 1.3399   0.4625
 0.5788   0.4814
0 3 1 0. 1.
 0.25    1.0

Khushboo Sharma, Jagrati Sahariyaand B.L. Ahuja
"Electronic structure, optical properties and Compton profiles of RuO2: 
Performance of PBEsol exchange-correlation approximation", in press


Ru_POB_DZVP_2018

244 8
INPUT
16. 0 2 4 4 2 0
  11.500590 209.786493 0
   5.068575  30.214307 0
  10.532634  48.751244 0
  10.192010  97.496529 0
   4.734892   7.860188 0
   4.509065  15.329751 0
   8.877977  26.967506 0
   8.766122  40.432303 0
   3.170196   3.340758 0
   3.228851   5.256352 0
   7.820249  -8.847525 0
   7.839647 -11.835518 0
0 0 3 2 1.0
  7.93657000000     -1.177208335000
  5.98424500000      1.619705959200
  4.88222000000      0.510658075560
0 0 1 2 1.0
  1.03584845000      1.000000000000
0 0 1 0 1.0
  0.38064423000      1.000000000000
0 2 4 6 1.0
  3.75460900000     -0.707778735630
  2.91657100000      0.749543914840
  1.03222095680      0.646606096450
  0.45249553774      0.270290868160
0 2 1 0 1.0
  0.26604397000      1.000000000000
0 3 4 6 1.0
  5.73418466190     -0.035266111560
  2.24836862940      0.218025022220
  0.98376978359      0.447095650130
  0.40379445583      0.403717325080
0 3 1 0 1.0
  0.15000102000      1.000000000000
0 4 1 0 1.0
  0.94314000000      1.000000000000


J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem.  (2018), 
" Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195


Ru_POB_TZVP_2018

244 11
INPUT
16. 0 2 4 4 2 0
  11.500590 209.786493 0
   5.068575  30.214307 0
  10.532634  48.751244 0
  10.192010  97.496529 0
   4.734892   7.860188 0
   4.509065  15.329751 0
   8.877977  26.967506 0
   8.766122  40.432303 0
   3.170196   3.340758 0
   3.228851   5.256352 0
   7.820249  -8.847525 0
   7.839647 -11.835518 0
0 0 2 2 1.0
  16.0000000000     -0.206340029190
  13.9105816940      0.335504377250
0 0 1 2 1.0
  4.91760343000      1.000000000000
0 0 1 0 1.0
  1.05023798000      1.000000000000
0 0 1 0 1.0
  0.42567096000      1.000000000000
0 2 4 6 1.0
  11.1872086710      0.053225073263
  6.24776887340     -0.227316620500
  1.62794728590      0.478694860560
  0.79326493538      0.502133115670
0 2 1 0 1.0
  0.72729552000      1.000000000000
0 2 1 0 1.0
  0.39101713000      1.000000000000
0 3 3 6 1.0
  5.73418466190     -0.035266111560
  2.24836862940      0.218025022220
  0.98376978359      0.447095650130
0 3 1 0 1.0
  0.38873952000      1.000000000000
0 3 1 0 1.0
  0.15001631000      1.000000000000
0 4 1 0 1.0
  0.94314000000      1.000000000000


J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem.  (2018), 
" Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195