Ruthenium Basis-Sets:
244 7 HAYWSC 0 0 3 2.0 1.0 2.565 -1.043106 1.508 1.331479 0.5129 0.5613065 0 0 4 1.0 1.0 2.565 0.8770128 1.508 -1.263466 0.5129 -0.8384987 0.1362 1.063777 0 2 3 6.0 1.0 4.859 -0.0945755 1.219 0.7434798 0.4413 0.3668144 0 2 3 0.0 1.0 4.859 0.02740523 1.219 -0.2772674 0.4413 -0.01280913 0 2 1 0.0 1.0 0.1301 1.0 0 3 3 7.0 1.0 4.195 0.0485729 1.377 0.5105223 0.4828 0.5730028 0 3 1 0.0 1.0 0.1329 1.0 Š. Masys, V. Jonauskas, S. Grebinskij, S. Mickevicius, V. Pakštas, and M. Senulis, "Theoretical and experimental study of non-stoichiometric SrRuO3: a role of oxygen vacancies in electron correlation effects", Lith. J. Phys. 53, 150 (2013).
44 9 0 0 9 2. 1. 3166277 0.00004 482609.1875 0.00037 105231.7031 0.00219 26313.60547 0.0112 7459.587891 0.0469 2360.604004 0.1563 833.39624 0.3526 326.658875 0.4256 134.861252 0.1722 0 1 7 8. 1. 9112.118164 -0.000365 0.00102 2105.316895 -0.00667 0.00942 637.714905 -0.0568 0.0565 222.595306 -0.1476 0.2188 87.473663 0.1814 0.4567 38.763508 0.6558 0.4141 18.197332 0.338 0.1416 0 1 6 8. 1. 198.43043 0.0057 -0.0145 74.031459 -0.0379 -0.0729 31.257783 -0.336 0.0624 13.428948 0.0911 0.9371 6.114899 0.9727 1.2605 2.837471 0.3545 0.3796 0 3 6 10. 1. 302.699 0.00952 90.0461 0.0687 33.4152 0.2419 13.6072 0.4398 5.7385 0.3871 2.3658 0.1007 0 1 3 8. 1. 4.8237 -3.7531 -0.0844 2.2638 1.209 0.53 0.9834 9.1158 0.9781 0 1 1 1. 1. 0.4137 1.0 1.0 0 1 1 0. 1. 0.2 1.0 0 3 3 7. 1. 3.5258 0.1719 1.3399 0.4625 0.5788 0.4814 0 3 1 0. 1. 0.25 1.0 Khushboo Sharma, Jagrati Sahariyaand B.L. Ahuja "Electronic structure, optical properties and Compton profiles of RuO2: Performance of PBEsol exchange-correlation approximation", in press
244 8 INPUT 16. 0 2 4 4 2 0 11.500590 209.786493 0 5.068575 30.214307 0 10.532634 48.751244 0 10.192010 97.496529 0 4.734892 7.860188 0 4.509065 15.329751 0 8.877977 26.967506 0 8.766122 40.432303 0 3.170196 3.340758 0 3.228851 5.256352 0 7.820249 -8.847525 0 7.839647 -11.835518 0 0 0 3 2 1.0 7.93657000000 -1.177208335000 5.98424500000 1.619705959200 4.88222000000 0.510658075560 0 0 1 2 1.0 1.03584845000 1.000000000000 0 0 1 0 1.0 0.38064423000 1.000000000000 0 2 4 6 1.0 3.75460900000 -0.707778735630 2.91657100000 0.749543914840 1.03222095680 0.646606096450 0.45249553774 0.270290868160 0 2 1 0 1.0 0.26604397000 1.000000000000 0 3 4 6 1.0 5.73418466190 -0.035266111560 2.24836862940 0.218025022220 0.98376978359 0.447095650130 0.40379445583 0.403717325080 0 3 1 0 1.0 0.15000102000 1.000000000000 0 4 1 0 1.0 0.94314000000 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
244 11 INPUT 16. 0 2 4 4 2 0 11.500590 209.786493 0 5.068575 30.214307 0 10.532634 48.751244 0 10.192010 97.496529 0 4.734892 7.860188 0 4.509065 15.329751 0 8.877977 26.967506 0 8.766122 40.432303 0 3.170196 3.340758 0 3.228851 5.256352 0 7.820249 -8.847525 0 7.839647 -11.835518 0 0 0 2 2 1.0 16.0000000000 -0.206340029190 13.9105816940 0.335504377250 0 0 1 2 1.0 4.91760343000 1.000000000000 0 0 1 0 1.0 1.05023798000 1.000000000000 0 0 1 0 1.0 0.42567096000 1.000000000000 0 2 4 6 1.0 11.1872086710 0.053225073263 6.24776887340 -0.227316620500 1.62794728590 0.478694860560 0.79326493538 0.502133115670 0 2 1 0 1.0 0.72729552000 1.000000000000 0 2 1 0 1.0 0.39101713000 1.000000000000 0 3 3 6 1.0 5.73418466190 -0.035266111560 2.24836862940 0.218025022220 0.98376978359 0.447095650130 0 3 1 0 1.0 0.38873952000 1.000000000000 0 3 1 0 1.0 0.15001631000 1.000000000000 0 4 1 0 1.0 0.94314000000 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
244 11 INPUT 16. 0 2 4 4 2 0 11.500590 209.786493 0 5.068575 30.214307 0 10.532634 48.751244 0 10.192010 97.496529 0 4.734892 7.860188 0 4.509065 15.329751 0 8.877977 26.967506 0 8.766122 40.432303 0 3.170196 3.340758 0 3.228851 5.256352 0 7.820249 -8.847525 0 7.839647 -11.835518 0 0 0 2 2 1.0 16.0000000000 -0.206340029190 13.9105816940 0.335504377250 0 0 1 2 1.0 4.99907995000 1.000000000000 0 0 1 0 1.0 0.80110331000 1.000000000000 0 0 1 0 1.0 0.12159163000 1.000000000000 0 2 4 6 1.0 11.1872086710 0.053225073263 6.24776887340 -0.227316620500 1.62794728590 0.478694860560 0.79326493538 0.502133115670 0 2 1 0 1.0 0.45221559000 1.000000000000 0 2 1 0 1.0 0.19888221000 1.000000000000 0 3 3 6 1.0 5.73418466190 -0.035266111560 2.24836862940 0.218025022220 0.98376978359 0.447095650130 0 3 1 0 1.0 0.39654230000 1.000000000000 0 3 1 0 1.0 0.20001560000 1.000000000000 0 4 1 0 1.0 0.67553182000 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
244 11 STUTSC 0 0 2 2 1.0 16.0000000000 -0.206340029190 13.9105816940 0.335504377250 0 0 1 2 1.0 4.99907995000 1.000000000000 0 0 1 0 1.0 0.80110331000 1.000000000000 0 0 1 0 1.0 0.12159163000 1.000000000000 0 2 4 6 1.0 11.1872086710 0.053225073263 6.24776887340 -0.227316620500 1.62794728590 0.478694860560 0.79326493538 0.502133115670 0 2 1 0 1.0 0.45221559000 1.000000000000 0 2 1 0 1.0 0.19888221000 1.000000000000 0 3 3 6 1.0 5.73418466190 -0.035266111560 2.24836862940 0.218025022220 0.98376978359 0.447095650130 0 3 1 0 1.0 0.39654230000 1.000000000000 0 3 1 0 1.0 0.20001560000 1.000000000000 0 4 1 0 1.0 0.67553182000 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