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Basis Sets for Solid-State Calculations

Consistent Gaussian basis sets for solid-state calculations

By Michael F. Peintinger, Daniel Vilela Oliveira and Thomas Bredow

 

How to cite:

  • Peintinger, M. F., Oliveira, D. V. and Bredow, T. , Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations. J. Comput. Chem. (2013), 34, 451-459. DOI: 10.1002/jcc.23153  (Bibtex Eintrag)
  • Laun, J., Oliveira, D. V., Bredow, T., J. Comput. Chem. (2018), 39, 1285– 1290. DOI: 10.1002/jcc.25195
  • Vilela Oliveira, D., Laun, J., Peintinger, M. F., Bredow, T.,  J. Comput. Chem. (2019), tba. DOI: 10.1002/jcc.26013

 

For further information please contact Joachim Laun ( [Email protection active, please enable JavaScript.]).

 Basis sets for elements H - Br:

pob-TZVP.tar.gz            pob-TZVP.zip     

pob-DZVP-rev2.tar.gz     

pob-TZVP-ref2.tar.gz

Basis sets for elements Rb - I:

pob-DZVP-Rb-I.tar.gz   pob-DZVP-Rb-I.zip

pob-TZVP-Rb-I.tar.gz   pob-TZVP-Rb-I.zip


 Basis sets for elements H - Br:

pob-TZVP pob-DZVP-rev2 pob-TZVP-rev2
01_H 01_H 01_H
03_Li 03_Li 03_Li
04_Be 04_Be 04_Be
05_B 05_B 05_B
06_C 06_C 06_C
07_N 07_N 07_N
08_O 08_O 08_O
09_F  09_F 09_F
11_Na  11_Na 11_Na
12_Mg  12_Mg 12_Mg
13_Al  13_Al 13_Al
14_Si  14_Si 14_Si
15_P  15_P 15_P
16_S  16_S 16_S
17_Cl  17_Cl 17_Cl
19_K  19_K 19_K
20_Ca  20_Ca 20_Ca
21_Sc  21_Sc 21_Sc
22_Ti  22_Ti 22_Ti
23_V  23_V 23_V
24_Cr  24_Cr 24_Cr
25_Mn  25_Mn 25_Mn
26_Fe  26_Fe 26_Fe
27_Co  27_Co 27_Co
28_Ni  28_Ni 28_Ni
29_Cu  29_Cu 29_Cu
30_Zn  30_Zn 30_Zn
31_Ga  31_Ga 31_Ga
32_Ge  32_Ge 32_Ge
33_As  33_As 33_As
34_Se  34_Se 34_Se
35_Br  35_Br 35_Br

  

Basis sets for elements Rb - I:

pob-DZVP
pob-TZVP
37_Rb 37_Rb
38_Sr 38_Sr
39_Y 39_Y
40_Zr 40_Zr
41_Nb 41_Nb
42_Mo 42_Mo
44_Ru 44_Ru
45_Rh 45_Rh
46_Pd 46_Pd
47_Ag 47_Ag
48_Cd 48_Cd
49_In 49_In
50_Sn 50_Sn
51_Sb 51_Sb
52_Te 52_Te
53_I 53_I

 

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