Consistent Gaussian basis sets for solid-state calculations

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

Please cite as following:

• Elements: H-Br
  
  • Version: pob-DZVP and pob-TZVP:
    Peintinger, M. F., Vilela Oliveira, D.,  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)
  • Version: pob-DZVP-rev2 and pob-TZVP-rev2:
    Vilela Oliveira, D., Laun, J., Peintinger, M. F., Bredow, T.,  J. Comput. Chem. (2019), 40, 2364-2376. DOI: 10.1002/jcc.26013
• Elements: Rb-I
  
  • Version: pob-DZVP and pob-TZVP:
    Laun, J., Vilela Oliveira, D., Bredow, T., J. Comput. Chem. (2018), 39, 1285– 1290. DOI: 10.1002/jcc.25195>
  • Version: pob-TZVP-rev2:
    Laun, J., Bredow, T., J. Comput. Chem. (2022) 43, 839-846. DOI: https://doi.org/10.1002/jcc.26839
• Elements: Cs-Po (exluding Lanthanides)
  
  • Version: pob-TZVP-rev2:
    Laun, J., Bredow, T., J. Comput. Chem. (2021), 42, 1064-1072. DOI: 10.1002/jcc.26521
• Elements: La-Lu
  • Version: pob-TZV-rev2
    Seidler, L. M., Laun, J., Bredow, T., J. Comput. Chem. (2023), 44, 1418-1425. DOI: 10.1002/jcc.27097

For further information please contact Joachim Laun ( joachim.laun@thch.uni-bonn.de).

 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

pob-TZVP-ref2-Rb-I.tar.gz pob-TZVP-ref2-Rb-I.zip

Basis sets for elements Cs, Ba and Hf - Po:

pob-TZVP-rev2-Cs-Po.tar.gz     pob-TZVP-rev2-Cs-Po.zip

Basis sets for elements La-Lu:

pob-TZV-rev2-La-Lu.tar.gz      pob-TZV-rev2-La-Lu.zip 

For all quantum-chemical programs except CRYSTAL, the r exponent of the ECPs has to be increased by 2.