Tantalum Basis-Sets:
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)
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
273 11 STUTSC 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 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
273 13 STUTSC 0 0 5 2. 1. 24.473650944 0.48239461915E-01 18.721372549 -0.11130803862 11.500000000 -4.3871385439 10.350000000 14.773276225 9.7732783383 -10.295986879 0 0 1 0. 1. 3.8125414615 1.0000000000 0 0 1 0. 1. 1.0507430630 1.0000000000 0 0 1 0. 1. 0.49732275755 1.0000000000 0 0 1 0. 1. 0.15602650970 1.0000000000 0 2 4 6. 1. 23.290413736 0.13565200450E-01 17.000000000 -0.74349450243E-01 12.008186536 0.14135027656 5.0278760583 -0.29185231563 0 2 1 0. 1. 1.1937124184 0.52092880326 0 2 1 0. 1. 0.57889707053 1.0000000000 0 2 1 0. 1. 0.27225198801 1.0000000000 0 2 1 0. 1. 0.10000000000 1.0000000000 0 3 3 2. 1. 6.4242952246 0.94769104117E-01 5.1122245125 -0.18492990619 1.2009867996 0.44048238003 0 3 1 0. 1. 0.51923142085 1.0000000000 0 3 1 0. 1. 0.21323328623 1.000000000 cite Bodo, F., Desmarais, J. K., & Erba, A. (2022). Spin current density functional theory of Weyl semimetals. Phys. Rev. B, 105(12), 125108 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