Tantalum Basis-Sets:


Ta_cora_unpub

273 4 
INPUT 
5. 6 6 5 6 0 0
 438.9654138      -0.1418323  -2 
 112.8894389     -44.6105104  -1 
  39.0300509    -230.6825998   0 
  10.5663985    -100.8703657   0 
   3.1450008     -24.4967372   0 
   0.9962317      -3.9862338   0 
  88.7976994       2.7695489  -2 
  29.9605388      63.8012063  -1 
  10.1122075     154.0916202   0 
   2.9034296      42.8001245   0 
   0.6314816      18.2668021   0 
   0.5171641      -7.6317151   0 
  82.8488496       1.9022608  -2 
  26.2097320      55.8292082  -1 
   8.2687456     121.9975284   0 
   2.1411005      28.5395818   0 
   0.5300236       7.5403200   0 
  80.2483832       2.9426083  -2 
  28.8958219      52.5314003  -1 
  10.2668935     127.4437340   0 
   2.7589509      39.0662845   0 
   1.6942558      -4.8954047   0 
   0.3198755      -0.2876030   0 
0  1  1  2.  1. 
      0.5942   1.00000  1.00000 
0  1  1  0.  1. 
      0.200     1.        1. 
0  3  3  3.  1. 
     21.3176  -0.0138 
      1.2386    2.8724 
      0.4222    4.3807 
0  3  1  0.  1. 
      0.2060       1.00000 



Ta_ECP60MDF-31(51df)G_baranek_2013

Several basis sets have been developed by Philippe Baranek for Ta in CsTaO3, KTaO3, NaTaO3, RbTaO3. They are grouped in a separate page: Ta_ECP60MDF-31(51df)G_baranek_2013

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)


Ta_pob_TZVP_rev2

273 11
INPUT
13. 0 3 6 6 2 2
 10.318069 454.600649 0
 10.540267   2.837975 2
  2.574726  -0.814736 0
  8.743342  96.910783 0
  7.916223 195.850432 0
  9.275736   4.812524 2
  8.101675   6.338512 2
  2.077127  -0.459173 0
  2.750372  -0.644586 0
  5.447314  45.969976 0
  5.212545  69.638972 0
  5.884358   0.802933 2
  5.649579   0.429595 2
  1.388180  -0.307227 0
  1.294398  -0.461560 0
  2.161275   5.757773 0
  2.125939   7.678167 0
  3.145920  -5.684066 0
  3.127942  -7.062313 0
0 0 4 2 1.0
  24.4736509440       0.205903224880
  18.7213725490      -0.746707955140
  11.5000000000       3.407136389700
  10.3500000000      -2.817548760900
0 0 1 2 1.0
  3.54142726000       1.000000000000
0 0 1 0 1.0
  1.04824462000       1.000000000000
0 0 1 0 1.0
  0.42845553000       1.000000000000
0 2 4 6 1.0
  17.0000000000      -0.032577305616
  12.0081865360       0.103362873650
  5.02787605830      -0.285265216960
  1.19371241840       0.517901411550
0 2 1 0 1.0
  0.61019100000       1.000000000000
0 2 1 0 1.0
  0.25240065000       1.000000000000
0 3 3 3 1.0
  3.97387962780      -0.052799310714
  1.45288848130       0.185583194710
  0.61042908544       0.429590716310
0 3 1 0 1.0
  0.30647046000       1.000000000000
0 3 1 0 1.0
  0.15529436000       1.000000000000
0 4 1 0 1.0
  0.57386000000       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