Rubidium Basis-Sets:


Rb_SC_HAYWSC-31_prencipe_1990

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).

Rb_SC_schoenes_2008

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)


Rb_POB_DZVP_2018

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.  (2018), 
" 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


Rb_POB_TZVP_2018

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.  (2018), 
" 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
See also:

Rubidium