Sodium Basis-Sets:
11 4 0 0 8 2. 1. 56700. 0.000225 8060. 0.00191 1704. 0.0105 443.6 0.05006 133.1 0.1691 45.8 0.3658 17.75 0.3998 7.38 0.1494 0 1 5 8. 1. 119.0 -0.00673 0.00803 25.33 -0.0798 0.0639 7.80 -0.0793 0.2074 3.00 0.3056 0.3398 1.289 0.5639 0.3726 0 1 1 1. 1. 0.548 1. 1. 0 1 1 0. 1. 0.273 1. 1. R. Dovesi, C. Roetti, C. Freyria Fava, M. Prencipe and V.R. Saunders, ``On the elastic properties of lithium, sodium an potassium oxide. An ab initio study'', Chem. Phys. 156, 11-19 (1991). also used in: B. Civalleri, A.M. Ferrari, M. Llunell, R. Orlando, M. Merawa, P. Ugliengo, ``Cation selectivity in alkali-exchanged chabazite: an ab-initio periodic study'', Chem. Mater. 15, 3996-4004 (2003).
11 9 0 0 7 2.0 1.0 26041.1099270 0.00061806342811 3906.12685480 0.00477486044140 888.974549930 0.02447168482900 251.454979610 0.09475539497700 81.6501435120 0.26867496920000 28.9041584010 0.47925475440000 10.6257829320 0.33248591469000 0 0 3 2.0 1.0 53.7694101790 0.01952773187200 16.3082430250 0.09264801079400 2.37303841250 -0.39938670172000 0 0 2 1.0 1.0 0.95730772603 1.64285953910000 0.40806460959 0.55692596966000 0 0 1 0.0 1.0 0.67460191000 1.00000000000000 0 0 1 0.0 1.0 0.10055549000 1.00000000000000 0 2 5 6.0 1.0 138.079799890 0.00579518919290 32.2327003930 0.04162084625100 9.98160753600 0.16281916885000 3.48220339280 0.36011784647000 1.22991346200 0.44858979889000 0 2 1 0.0 1.0 0.40094322000 1.00000000000000 0 2 1 0.0 1.0 0.10067345000 1.00000000000000 0 3 1 0.0 1.0 1.04630000000 1.00000000000000 M. F. Peintinger, D. Vilela Oliveira, and T. Bredow "Consistent Gaussian Basis Sets of Triple-Zeta Valence with Polarization Quality for Solid-State Calculations", Journal of Computational Chemistry 2012, DOI: 10.1002/jcc.23153
Na_8-511(1d)G_baranek_2013_NaNbO3
11 5 0 0 8 2. 1. 56700. 0.000225 8060. 0.00191 1704. 0.0105 443.6 0.05006 133.1 0.1691 45.8 0.3658 17.75 0.3998 7.38 0.1494 0 1 5 8. 1. 119.0 -0.00673 0.00803 25.33 -0.0798 0.0639 7.80 -0.0793 0.2074 3.00 0.3056 0.3398 1.289 0.5639 0.3726 0 1 1 1. 1. 0.543731341992 1. 1. 0 1 1 0. 1. 0.215680639594 1. 1. 0 3 1 0. 1. 0.778535164031 1. Developed for NaNbO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)
Na_8-511(1d)G_baranek_2013_NaTaO3
11 4 0 0 8 2. 1. 56700. 0.000225 8060. 0.00191 1704. 0.0105 443.6 0.05006 133.1 0.1691 45.8 0.3658 17.75 0.3998 7.38 0.1494 0 1 5 8. 1. 119.0 -0.00673 0.00803 25.33 -0.0798 0.0639 7.80 -0.0793 0.2074 3.00 0.3056 0.3398 1.289 0.5639 0.3726 0 1 1 1. 1. 0.512995326507 1. 1. 0 3 1 0. 1. 0.47781727884 1. Developed for NaTaO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)
11 7 0 0 5 2 1 4098.2003908 -0.0058535911879 616.49374031 -0.0436471618720 139.96644001 -0.1943146588400 39.073441051 -0.4868506573100 11.929847205 -0.4188170513700 0 0 3 2 1 20.659966030 0.0859496898540 1.9838860978 -0.5635914404100 0.6483632394 -0.5195400904800 0 0 1 1 1 0.2501479300 1.0000000000000 0 0 1 0 1 0.1200013100 1.0000000000000 0 2 5 6 1 75.401862017 0.0154353625320 17.274818978 0.0997382931840 5.1842347425 0.3120959396600 1.6601211973 0.4929567480700 0.5123252896 0.3242039831800 0 2 1 0 1 0.1500052600 1.0000000000000 0 3 1 0 1 0.2522706400 1.0000000000000 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013
11 9 0 0 7 2.0 1.0 26041.1099270 0.00061806342811 3906.12685480 0.00477486044140 888.974549930 0.02447168482900 251.454979610 0.09475539497700 81.6501435120 0.26867496920000 28.9041584010 0.47925475440000 10.6257829320 0.33248591469000 0 0 3 2.0 1.0 53.7694101790 0.01952773187200 16.3082430250 0.09264801079400 2.37303841250 -0.39938670172000 0 0 2 1.0 1.0 0.95730772603 1.64285953910000 0.40806460959 0.55692596966000 0 0 1 0.0 1.0 0.42460191000 1.00000000000000 0 0 1 0.0 1.0 0.12055549000 1.00000000000000 0 2 5 6.0 1.0 138.079799890 0.00579518919290 32.2327003930 0.04162084625100 9.98160753600 0.16281916885000 3.48220339280 0.36011784647000 1.22991346200 0.44858979889000 0 2 1 0.0 1.0 0.40094322000 1.00000000000000 0 2 1 0.0 1.0 0.12067345000 1.00000000000000 0 3 1 0.0 1.0 0.30530000000 1.00000000000000 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013