Lithium Basis-Sets:
3 3 0 0 6 2. 1. 700.0 0.001421 220.0 0.003973 70.0 0.01639 20.0 0.089954 5.0 0.315646 1.5 0.494595 0 0 1 1. 1. 0.5 1.0 0 2 1 0. 1. 0.6 1.0 . Dovesi, E. Ermondi, E. Ferrero, C. Pisani and C. Roetti, ``Hartree-Fock study of lithium hydride with the use of a polarizable basis set'', Phys. Rev. B 29, 3591-3600 (1983). recently used in: Islam MM, Bredow T, Minot C, "Theoretical analysis of structural, energetic, electronic, and defect properties of Li2O", JOURNAL OF PHYSICAL CHEMISTRY B 110, 9413-9420 (2006).
3 3 0 0 6 2. 1. 840.0 0.00264 217.5 0.00850 72.3 0.0335 19.66 0.1824 5.044 0.6379 1.5 1.0 0 1 1 1. 1. 0.514 1.0 1.0 0 1 1 0. 1. 0.216 1.0 1.0 L. Ojamäe, K. Hermansson, C. Pisani, M. Causà and C. Roetti, ``Structural, vibrational and electronic properties of a crystalline hydrate from ab initio Hartree-Fock calculations'', Acta Cryst. B 50, 268-279 (1994). recently used in: Maslyuk V.V., Islam M.M., Bredow T., "Electronic properties of compounds of the Li2O-B2O3 system", Phys. Rev. B 72, Art. No. 125101 (2005). Islam MM, Maslyuk VV, Bredow T, Minot C, "Structural and electronic properties of Li2B4O7", J. Phys. Chem. B 109, 13597-13604 (2005).
3 4 0 0 5 2. 1. 840.0 0.00264 217.5 0.00850 72.3 0.0335 19.66 0.1824 5.044 0.6379 0 1 1 1. 1. 1.478 1.0 1.0 0 1 1 0. 1. 0.479 1.0 1.0 0 3 1 0. 1. 0.600 1. M. Merawa, P. Labeguerie, P. Ugliengo, K. Doll, R. Dovesi, "The structural, electronic and vibrational properties of LiOH and NaOH: an ab initio study", Chem. Phys. Let. 387, 453-459 (2004).
3 2 0 0 6 2. 1. 840.0 0.00264 217.5 0.00850 72.3 0.0335 19.66 0.1824 5.044 0.6379 1.5 1.0 0 1 1 1. 1. 0.510 1.0 1.0 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)
3 5 0 0 6 2.0 1.0 6269.2628010 0.00020540968826 940.31612431 0.00159165540890 214.22107528 0.00828698297070 60.759840184 0.03385637424900 19.915152032 0.11103225876000 7.3171509797 0.27449383329000 0 0 2 1.0 1.0 2.9724674216 0.23792456411000 1.2639852314 0.30765411924000 0 0 1 0.0 1.0 0.5025516200 1.00000000000000 0 0 1 0.0 1.0 0.1000746200 1.00000000000000 0 2 1 0.0 1.0 0.1450713300 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
Li_5-11(1d)G_baranek_2013_LiNbO3
3 4
0 0 5 2. 1.
840.0 0.00264
217.5 0.00850
72.3 0.0335
19.66 0.1824
5.044 0.6379
0 1 1 1. 1.
1.48705859228 1. 1.
0 1 1 0. 1.
0.478198304157 1. 1.
0 3 1 0. 1.
0.746964541877 1.
Developed for LiNbO3
G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites"
(2014)
3 4 0 0 5 2 1.0 266.277855160 0.006492015033 40.0697834470 0.047747863215 9.05599443890 0.202687961110 2.45030090510 0.486065748170 0.72209571855 0.436269779550 0 0 1 1 1 0.39888728000 1.000000000000 0 0 1 0 1 0.15000386000 1.000000000000 0 2 1 0 1 0.20621187000 1.000000000000 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
3 5 0 0 6 2.0 1.0 6269.2628010 0.00020540968826 940.31612431 0.00159165540890 214.22107528 0.00828698297070 60.759840184 0.03385637424900 19.915152032 0.11103225876000 7.3171509797 0.27449383329000 0 0 2 1.0 1.0 2.9724674216 0.23792456411000 1.2639852314 0.30765411924000 0 0 1 0.0 1.0 0.5025516200 1.00000000000000 0 0 1 0.0 1.0 0.1200746200 1.00000000000000 0 2 1 0.0 1.0 0.1320350000 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