Rubidium Basis-Sets:
237 2 HAYWSC 0 1 3 8. 1. 7.607 0.0184 -0.0149 1.936 -0.5262 -0.1123 0.709 0.7316 0.5719 0 1 1 1. 1. 0.239 1.0 1.0 M. Prencipe, Laurea Thesis (pages 91-92) (1990).
237 4 INPUT 9. 0 2 2 2 0 0 5.03655181 89.50019822 0 1.97084963 0.49376198 0 4.25834119 58.56897492 0 1.47070961 0.43179108 0 3.02312774 26.22489809 0 0.65038346 0.96283950 0 0 0 3 2. 1 4.727461 0.281329 2.930825 -0.674892 0.601849 0.458779 0 2 3 6. 1 5.608470 0.049805 3.452727 -0.166441 0.754374 0.434834 0 1 1 1. 1 0.336 1. 1. 0 1 1 0. 1 0.136 1. 1. used in:
J. Schoenes, A.-M. Racu, K. Doll, Z. Bukowski, J. Karpinski, Phys. Rev. B 77, 134515 (2008) good for Rb+
Rb_SC_HAYWSC-31(1d)G_baranek_2013_RbNbO3
237 3 HAYWSC 0 1 3 8. 1. 3.79233457436 0.0905331484364 -0.0488562316536 2.15695551939 -0.516828047713 -0.0379877627887 0.631952538801 0.717599279182 0.614962243677 0 1 1 1. 1. 0.222774652862 1. 1. 0 3 1 0 1. 0.599975056898 1. Developed for RbNbO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)
Rb_SC_HAYWSC-31(1d)G_baranek_2013_RbTaO3
237 3 HAYWSC 0 1 3 8. 1. 3.79233457436 0.0905331484364 -0.0488562316536 2.15695551939 -0.516828047713 -0.0379877627887 0.631952538801 0.717599279182 0.614962243677 0 1 1 1. 1. 0.221894932741 1. 1. 0 3 1 0 1. 0.600632372327 1. Developed for RbTaO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)
237 6 INPUT 9. 0 2 4 4 2 0 5.031683377 89.503949586 0 2.015185434 0.437903605 0 4.383544458 19.520470196 0 4.332659280 39.038955357 0 1.374288087 0.170609341 0 1.225772391 0.418499875 0 3.415601371 10.482661239 0 3.412863366 15.724060278 0 1.030504898 0.266082838 0 1.019872163 0.408802184 0 3.574403408 -4.478284427 0 3.565710590 -5.956907509 0 0 0 3 2 1.0 4.66878850710 0.290085267930 2.94424284200 -0.677400904280 0.58171262989 0.457123894870 0 0 1 1 1.0 0.38286556000 1.000000000000 0 0 1 0 1.0 0.15003232000 1.000000000000 0 2 4 6 1.0 5.52341794800 0.051234729472 3.41201496460 -0.173370256460 0.76899021792 0.433396831880 0.33088071786 0.553543327210 0 2 1 0 1.0 0.15000738000 1.000000000000 0 3 1 0 1.0 1.22600000000 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
237 8 INPUT 9. 0 2 4 4 2 0 5.031683377 89.503949586 0 2.015185434 0.437903605 0 4.383544458 19.520470196 0 4.332659280 39.038955357 0 1.374288087 0.170609341 0 1.225772391 0.418499875 0 3.415601371 10.482661239 0 3.412863366 15.724060278 0 1.030504898 0.266082838 0 1.019872163 0.408802184 0 3.574403408 -4.478284427 0 3.565710590 -5.956907509 0 0 0 2 2 1.0 7.47446180400 0.269978663630 6.72961805940 -0.426292518140 0 0 1 1 1.0 1.55101289000 1.000000000000 0 0 1 0 1.0 0.47103032000 1.000000000000 0 0 1 0 1.0 0.15000086000 1.000000000000 0 2 4 6 1.0 5.67206431940 0.048114224135 3.33201839560 -0.184851314260 0.80150054910 0.328118649540 0.36302220227 0.486731654110 0 2 1 0 1.0 0.41612560000 1.000000000000 0 2 1 0 1.0 0.15403522000 1.000000000000 0 3 1 0 1.0 0.15016226000 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
237 8 INPUT 9. 0 2 4 4 2 0 5.031683377 89.503949586 0 2.015185434 0.437903605 0 4.383544458 19.520470196 0 4.332659280 39.038955357 0 1.374288087 0.170609341 0 1.225772391 0.418499875 0 3.415601371 10.482661239 0 3.412863366 15.724060278 0 1.030504898 0.266082838 0 1.019872163 0.408802184 0 3.574403408 -4.478284427 0 3.565710590 -5.956907509 0 0 0 2 2 1.0 7.47446180400 0.269978663630 6.72961805940 -0.426292518140 0 0 1 1 1.0 1.91033355000 1.000000000000 0 0 1 0 1.0 0.46047766000 1.000000000000 0 0 1 0 1.0 0.12311440000 1.000000000000 0 2 4 6 1.0 5.67206431940 0.048114224135 3.33201839560 -0.184851314260 0.80150054910 0.328118649540 0.36302220227 0.486731654110 0 2 1 0 1.0 0.26042034000 1.000000000000 0 2 1 0 1.0 0.13898589000 1.000000000000 0 3 1 0 1.0 0.15913676000 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
237 8 STUTSC 0 0 2 2 1.0 7.47446180400 0.269978663630 6.72961805940 -0.426292518140 0 0 1 1 1.0 1.91033355000 1.000000000000 0 0 1 0 1.0 0.46047766000 1.000000000000 0 0 1 0 1.0 0.12311440000 1.000000000000 0 2 4 6 1.0 5.67206431940 0.048114224135 3.33201839560 -0.184851314260 0.80150054910 0.328118649540 0.36302220227 0.486731654110 0 2 1 0 1.0 0.26042034000 1.000000000000 0 2 1 0 1.0 0.13898589000 1.000000000000 0 3 1 0 1.0 0.15913676000 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: