Thallium Basis-Sets:


Tl_HAYWLC-2121d31G_Bachhuber_2011

281 6
INPUT
13. 6 5 6 6 6 0 0
373.9710783  -0.1746222 -2
 99.0222044 -24.5858057 -1
 17.6844640 -28.5214719 -1
  8.6281221 -47.9977348 0
  3.0353877 -13.1733337 0
  1.1191950  -1.1972529 0
169.8812365   2.7960747 -2
 58.2434958  74.9062731 -1
 21.7281484 264.3323823 0
  6.6359251 102.3427683 0
  1.4615973  30.3054582 0
248.9438809   1.9719244 -2
 84.6601414  71.0368448 -1
 33.9674109 286.7645766 0
 11.5239104 141.4003647 0
  3.5354358  45.0490130 0
  0.9812915  16.4655317 0
 86.2036829   3.0725115 -2
 76.0280558  43.1809603 -1
 26.2846764 302.7696484 0
  3.3191097 116.3041971 0
  2.7009368 -59.3066449 0
  0.5492105  -.2462594  0
115.9461675   3.9888161 -2
 43.7443988  54.4481186 -1
 46.4937231  89.8756016 0
 13.2848999 187.3744788 0
  2.5347097  15.3552927 0
  0.7670500  -0.6439303 0
0 0 2  2.  1.
 0.535500   -0.8008350
 0.3082000   0.9220130
0 2 2  1.  1.
 0.7977000  -0.0690671
 0.1498000   0.5109710
0 3 3  10.  1.
 8.655000  0.0156029
 1.415000  0.6226510
 0.444200  0.4994810
0 0 1 0. 1
   0.12   1.0
0 2 1 0. 1
   0.12   1.0
0 3 1 0. 1
   0.25   1.0

used in: 
F. Bachhuber, I. Anusca, J. Rothballer, F. Pielnhofer, P. Peter, R. Weihrich: Is Tl2Ni3S2 a mixed valent compound? Crystal and electronic structure invetigations. Solid State Sci.13 (2011) 337-343


Tl_HAYWLC-3131d31G_Bachhuber_2011

281 6
INPUT
13. 6 5 6 6 6 0 0
373.9710783  -0.1746222 -2
 99.0222044 -24.5858057 -1
 17.6844640 -28.5214719 -1
  8.6281221 -47.9977348 0
  3.0353877 -13.1733337 0
  1.1191950  -1.1972529 0
169.8812365   2.7960747 -2
 58.2434958  74.9062731 -1
 21.7281484 264.3323823 0
  6.6359251 102.3427683 0
  1.4615973  30.3054582 0
248.9438809   1.9719244 -2
 84.6601414  71.0368448 -1
 33.9674109 286.7645766 0
 11.5239104 141.4003647 0
  3.5354358  45.0490130 0
  0.9812915  16.4655317 0
 86.2036829   3.0725115 -2
 76.0280558  43.1809603 -1
 26.2846764 302.7696484 0
  3.3191097 116.3041971 0
  2.7009368 -59.3066449 0
  0.5492105  -.2462594  0
115.9461675   3.9888161 -2
 43.7443988  54.4481186 -1
 46.4937231  89.8756016 0
 13.2848999 187.3744788 0
  2.5347097  15.3552927 0
  0.7670500  -0.6439303 0
0 0 3  2.  1.
 0.535500   -0.8008350
 0.3082000   0.9220130
 0.08500  0.7480820
0 2 3  1.  1.
 0.7977000  -0.0690671
 0.1498000   0.5109710
 0.08500     0.6114320
0 3 3  10.  1.
 8.655000  0.0156029
 1.415000  0.6226510
 0.444200  0.4994810
0 0 1 0. 1
   0.15   1.0
0 2 1 0. 1
   0.15   1.0
0 3 1 0. 1
   0.25   1.0

used in: 
F. Bachhuber, I. Anusca, J. Rothballer, F. Pielnhofer, P. Peter, R. Weihrich: Is Tl2Ni3S2 a mixed valent compound? Crystal and electronic structure invetigations. Solid State Sci.13 (2011) 337-343


Tl_pob_TZVP_rev2

281 12
INPUT
21. 0 2 4 4 4 4
 12.167805 281.284663 0
  8.294909  62.434251 0
  7.151492   4.633408 0
  5.172865   9.341756 0
  9.891072  72.299253 0
  9.003391 144.558037 0
  7.130218  35.943039 0
  6.926906  53.909593 0
  5.417570  10.381939 0
  5.138681  15.583822 0
  5.626399  15.825488 0
  5.548952  21.104021 0
  2.874946   2.915127 0
  2.821451   3.896903 0
  6.679057  -7.494534 0
  6.706835  -9.540575 0
  7.209284  -7.797992 0
  7.070964  -9.259524 0
0 0 4 2 1.0
  729.650381450       0.000136728298
  46.6655487070       0.006044343995
  20.9704487260      -0.200220666970
  14.1495886770       0.408016784880
0 0 2 2 1.0
  20.7301342850      -0.071861135918
  6.15276313090       0.980575084450
0 0 2 0 1.0
  1.52213990000       0.757226530531
  0.60808142000       0.242773469468
0 0 1 0 1.0
  0.19536816000       1.000000000000
0 2 3 6 1.0
  15.3838526160       0.617179491800
  14.8149295440      -0.728592351510
  6.72612536580       0.404381953640
0 2 3 1 1.0
  1.96261821490       0.431576611600
  1.03318578510       0.392304038530
  0.53837445996       0.140074068200
0 2 1 0 1.0
  0.51586349000       1.000000000000
0 2 1 0 1.0
  0.15756134000       1.000000000000
0 3 6 10 1.0
  57.6068199280       0.000160548111
  9.73688666670       0.024456562496
  6.92562016790      -0.069914775031
  2.13962307310       0.194962694900
  1.08361871100       0.297316297050
  0.52356298209       0.237287081020
0 3 1 0 1.0
  0.99500000000       1.000000000000
0 3 1 0 1.0
  0.30021654000       1.000000000000
0 3 1 0 1.0
  0.15000166000       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