Iodine Basis-Sets:
253 2 HAYWLC 0 1 3 7. 1. 1.520 0.5606 -0.0300 1.252 -1.0108 -0.0719 0.295 0.9297 0.6278 0 1 1 0. 1. 0.083 1.0 1.0 M. Prencipe, Laurea Thesis (pages 87-89) (1990).
253 8 INPUT 7. 0 2 2 2 1 0 3.511200 83.113863 0 1.755600 5.201876 0 2.968800 82.811109 0 1.484400 3.379682 0 1.906600 10.304277 0 0.953300 7.588032 0 2.307500 -21.477936 0 0 0 1 2. 1 2.122765 1. 0 0 1 0. 1 1.770481 1. 0 0 1 0. 1 0.327 1. 0 0 1 0. 1 0.122 1. 0 2 1 5. 1 2.432887 1. 0 2 1 0. 1 2.137249 1. 0 2 1 0. 1 0.322 1. 0 2 1 0. 1 0.101 1. used in: K. Doll, H. Stoll, Phys. Rev. B 57, 4327 (1998) good for I-
253 9 INPUT 25. 0 3 4 4 4 0 40.033376 49.989649 0 17.300576 281.006556 0 8.851720 61.416739 0 15.720141 67.416239 0 15.208222 134.807696 0 8.294186 14.566548 0 7.753949 28.968422 0 13.817751 35.538756 0 13.587805 53.339759 0 6.947630 9.716466 0 6.960099 14.977500 0 18.522950 -20.176618 0 18.251035 -26.088077 0 7.557901 -0.220434 0 7.597404 -0.221646 0 0 0 6 2 1.0 445.904891760 0.002003729039 23.3368424120 -0.149893973240 19.5834461040 0.364364749130 8.51120891860 -0.755381381990 2.19961618610 0.828163593560 1.06689704540 0.421610481100 0 0 2 2 1.0 11.7205475720 -0.016160234511 1.76259864490 0.352715251930 0 0 1 0 1.0 0.22063941000 1.000000000000 0 2 4 6 1.0 20.4990272540 0.077159335656 10.5587545760 -0.383703727800 1.50158954850 0.835541747190 0.64597173095 0.167872594880 0 2 1 5 1.0 2.97381309000 1.000000000000 0 2 1 0 1.0 0.21032497000 1.000000000000 0 3 5 10 1.0 51.2353549200 0.004034513035 15.6162394820 -0.005076810888 4.52660021390 0.291510653560 2.05298087660 0.511457836050 0.87640281623 0.312320252970 0 3 1 0 1.0 2.30751375000 1.000000000000 0 3 1 0 1.0 0.75587879000 1.000000000000 J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem. 39 (2018) 1285-1290 " 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
253 12 INPUT 25. 0 3 4 4 4 0 40.033376 49.989649 0 17.300576 281.006556 0 8.851720 61.416739 0 15.720141 67.416239 0 15.208222 134.807696 0 8.294186 14.566548 0 7.753949 28.968422 0 13.817751 35.538756 0 13.587805 53.339759 0 6.947630 9.716466 0 6.960099 14.977500 0 18.522950 -20.176618 0 18.251035 -26.088077 0 7.557901 -0.220434 0 7.597404 -0.221646 0 0 0 5 2 1.0 5899.5791533 0.000241882693 898.54238765 0.001547404174 200.37237912 0.004283668446 31.418053840 -0.039417936275 15.645987838 0.960866919920 0 0 2 2 1.0 11.815741857 0.759615240910 6.4614458287 0.424955018350 0 0 1 0 1.0 1.7933192200 1.000000000000 0 0 1 0 1.0 0.2228922900 1.000000000000 0 2 3 6 1.0 197.30030547 0.000739512269 20.061411349 0.066168450008 9.7631460485 -0.285546623480 0 2 4 5 1.0 12.984316904 -0.049096186164 3.6199503008 0.389144324820 2.0232273090 0.656108172620 1.0367490559 0.318035516470 0 2 1 0 1.0 0.4757919900 1.000000000000 0 2 1 0 1.0 0.1500000000 1.000000000000 0 3 6 10 1.0 119.12671745 0.000825960396 33.404240134 0.006837767577 17.805918203 -0.010308158997 4.8990510353 0.226704576580 2.4516753106 0.441801139370 1.1820693432 0.367754722250 0 3 1 0 1.0 2.5367766300 1.000000000000 0 3 1 0 1.0 0.6886907200 1.000000000000 0 3 1 0 1.0 0.2068443800 1.000000000000 J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem. 39 (2018) 1285-1290 " 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
253 12 INPUT 25. 0 3 4 4 4 0 40.033376 49.989649 0 17.300576 281.006556 0 8.851720 61.416739 0 15.720141 67.416239 0 15.208222 134.807696 0 8.294186 14.566548 0 7.753949 28.968422 0 13.817751 35.538756 0 13.587805 53.339759 0 6.947630 9.716466 0 6.960099 14.977500 0 18.522950 -20.176618 0 18.251035 -26.088077 0 7.557901 -0.220434 0 7.597404 -0.221646 0 0 0 5 2 1.0 5899.5791533 0.000241882693 898.54238765 0.001547404174 200.37237912 0.004283668446 31.418053840 -0.039417936275 15.645987838 0.960866919920 0 0 2 2 1.0 11.815741857 0.759615240910 6.4614458287 0.424955018350 0 0 2 0 1.0 2.2210057600 0.701255197000 1.0420511800 0.298744803000 0 0 1 0 1.0 0.2321271300 1.000000000000 0 2 3 6 1.0 197.30030547 0.000739512269 20.061411349 0.066168450008 9.7631460485 -0.285546623480 0 2 4 5 1.0 12.984316904 -0.049096186164 3.6199503008 0.389144324820 2.0232273090 0.656108172620 1.0367490559 0.318035516470 0 2 1 0 1.0 0.3995601300 1.000000000000 0 2 1 0 1.0 0.1221941700 1.000000000000 0 3 6 10 1.0 119.12671745 0.000825960396 33.404240134 0.006837767577 17.805918203 -0.010308158997 4.8990510353 0.226704576580 2.4516753106 0.441801139370 1.1820693432 0.367754722250 0 3 1 0 1.0 1.0035336200 1.000000000000 0 3 1 0 1.0 0.5277932300 1.000000000000 0 3 1 0 1.0 0.2009869100 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
253 12 STUTSC 0 0 5 2 1.0 5899.5791533 0.000241882693 898.54238765 0.001547404174 200.37237912 0.004283668446 31.418053840 -0.039417936275 15.645987838 0.960866919920 0 0 2 2 1.0 11.815741857 0.759615240910 6.4614458287 0.424955018350 0 0 2 0 1.0 2.2210057600 0.701255197000 1.0420511800 0.298744803000 0 0 1 0 1.0 0.2321271300 1.000000000000 0 2 3 6 1.0 197.30030547 0.000739512269 20.061411349 0.066168450008 9.7631460485 -0.285546623480 0 2 4 5 1.0 12.984316904 -0.049096186164 3.6199503008 0.389144324820 2.0232273090 0.656108172620 1.0367490559 0.318035516470 0 2 1 0 1.0 0.3995601300 1.000000000000 0 2 1 0 1.0 0.1221941700 1.000000000000 0 3 6 10 1.0 119.12671745 0.000825960396 33.404240134 0.006837767577 17.805918203 -0.010308158997 4.8990510353 0.226704576580 2.4516753106 0.441801139370 1.1820693432 0.367754722250 0 3 1 0 1.0 1.0035336200 1.000000000000 0 3 1 0 1.0 0.5277932300 1.000000000000 0 3 1 0 1.0 0.2009869100 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 CRYSTAL23See also: