Polonium Basis-Sets:
284 12 INPUT 24. 0 2 4 4 4 2 13.277227 283.244706 0 8.399518 62.396461 0 10.665682 71.991716 0 9.283753 143.971871 0 6.872749 4.949615 0 6.326150 9.740499 0 8.214866 36.378383 0 8.008696 54.562715 0 5.055227 9.889499 0 4.782553 14.693877 0 5.013270 17.428295 0 4.984640 23.380353 0 1.326760 0.163392 0 1.528758 0.324566 0 6.771526 -11.563294 0 6.777925 -14.509788 0 0 0 5 2 1.0 6744.82117650 0.000076891556 744.418925320 0.000712848274 131.040293090 0.002205758396 19.6620210300 -0.643647137440 16.6230256090 0.919971505460 0 0 2 2 1.0 23.0940029650 -0.070404410177 6.97073983810 0.978865400860 0 0 2 0 1.0 1.84973776000 0.675853246983 0.93082999000 0.324146753017 0 0 1 0 1.0 0.26927938000 1.000000000000 0 2 3 6 1.0 253.990244970 0.000083876362 9.87127187480 0.245727104580 7.44898934960 -0.442977636610 0 2 4 4 1.0 8.90273954070 -0.137982504450 5.74146674650 0.263040053260 1.98963298230 0.662258461610 0.94703210822 0.395470518920 0 2 1 0 1.0 0.35554706000 1.000000000000 0 2 1 0 1.0 0.15021472000 1.000000000000 0 3 6 10 1.0 67.9430770460 0.000489191253 14.9142198940 0.010157120776 7.29739483050 -0.069943263066 2.68267844000 0.262447306800 1.43741430090 0.427023614940 0.73903797417 0.325024354770 0 3 1 0 1.0 0.66169712000 1.000000000000 0 3 1 0 1.0 0.34810921000 1.000000000000 0 3 1 0 1.0 0.15370703000 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
284 12 STUTSC 0 0 5 2 1.0 6744.82117650 0.000076891556 744.418925320 0.000712848274 131.040293090 0.002205758396 19.6620210300 -0.643647137440 16.6230256090 0.919971505460 0 0 2 2 1.0 23.0940029650 -0.070404410177 6.97073983810 0.978865400860 0 0 2 0 1.0 1.84973776000 0.675853246983 0.93082999000 0.324146753017 0 0 1 0 1.0 0.26927938000 1.000000000000 0 2 3 6 1.0 253.990244970 0.000083876362 9.87127187480 0.245727104580 7.44898934960 -0.442977636610 0 2 4 4 1.0 8.90273954070 -0.137982504450 5.74146674650 0.263040053260 1.98963298230 0.662258461610 0.94703210822 0.395470518920 0 2 1 0 1.0 0.35554706000 1.000000000000 0 2 1 0 1.0 0.15021472000 1.000000000000 0 3 6 10 1.0 67.9430770460 0.000489191253 14.9142198940 0.010157120776 7.29739483050 -0.069943263066 2.68267844000 0.262447306800 1.43741430090 0.427023614940 0.73903797417 0.325024354770 0 3 1 0 1.0 0.66169712000 1.000000000000 0 3 1 0 1.0 0.34810921000 1.000000000000 0 3 1 0 1.0 0.15370703000 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
284 8 STUTLC 0 0 3 2. 1 2.549831 -0.093655 1.856210 0.874894 1.374970 -1.246453 0 0 1 0. 1 0.310166 1.0 0 0 1 0. 1 0.149667 1.0 0 2 3 4. 1 2.490870 -0.045917 1.843336 0.285716 1.365434 -0.407404 0 2 1 0. 1 0.296807 1.0 0 2 1 0. 1 0.128541 1.0 0 3 1 0. 1. 0.9 1.0 0 3 1 0. 1. 0.3 1. cite Desmarais, J. K., Boccuni, A., Flament, J. P., Kirtman, B., & Erba, A. (2023). Perturbation Theory Treatment of Spin–Orbit Coupling. III: Coupled Perturbed Method for Solids. Journal of Chemical Theory and Computation, 19(6), 1853-1863 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