Caesium Basis-Sets:


Cs_SC_HAYWSC-31G_prencipe_1990

255 2
HAYWSC
0 1  3  8.  1.
  0.986  -1.1924  -0.8737
  0.833   0.8133   0.9449
  0.330   0.9076   0.5185
0 1  1   1. 1.
  0.147   1.0      1.0

M. Prencipe, Laurea Thesis (pages 91-92) (1990).


Cs_SC_HAYWSC-31(1d)G_baranek_2013_CsTaO3

255 3
HAYWSC
0 1 3  8.  1.
2.7869668567 0.0406474598702 -0.0165526980724
1.15910578043 -0.555331349468 -0.156354595401
0.444885148239 0.790078910046 0.653388515688
0 1 1 1. 1.
0.152606321165 1. 1.
0 3 1 0. 1.
0.599990264849 1.

Developed for CsTaO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites"
(2014)


Cs_pob_TZVP_rev2

255 8
INPUT
9. 0 2 4 4 4 2
  4.081119213  84.547722330 0
  2.421522383  16.654034970 0
  5.533972644  52.349630743 0
  5.506794384 104.699413178 0
  2.280961580   8.806557725 0
  2.103490505  17.616611106 0
  1.813149410   5.268985513 0
  1.807721684   7.903641922 0
  0.872904031   1.336431281 0
  0.858720279   2.005651328 0
  5.217083860 -16.497654298 0
  5.148196479 -23.308131339 0
  1.580599469  -2.236827346 0
  1.347895923  -2.226941952 0
  1.807739822  -2.504198722 0
  1.805061309  -3.138244524 0
0 0 3 2 1.0
  5.877811344300       0.128599949830
  4.363153828600      -0.346325697250
  1.804847515500       0.699306370510
0 0 1 1 1.0
  0.666409630000       1.000000000000
0 0 1 0 1.0
  0.300557260000       1.000000000000
0 0 1 0 1.0
  0.150401350000       1.000000000000
0 2 4 6 1.0
  4.275185615400       0.045723074174
  1.965666336000      -0.250199619760
  0.476891952120       0.556608500660
  0.215297495880       0.582185534060
0 2 1 0 1.0
  0.301612360000       1.000000000000
0 2 1 0 1.0
  0.150000770000       1.000000000000
0 3 1 0 1.0
  0.159720620000       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 
See also:

Caesium