Hydrogen Basis-Sets:
1 4 0 0 5 1.0 1.0 120.0 0.000267 40.0 0.002249 12.8 0.006389 4.0 0.032906 1.2 0.095512 0 0 1 0.0 1.0 0.5 1.0 0 0 1 0.0 1.0 0.13 1.0 0 2 1 0.0 1.0 0.3 1.0 R. 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).
1 3 0 0 3 1.0 1.0 .1873113696D+02 .3349460434D-01 .2825394365D+01 .2347269535D+00 .6401216923D+00 .8137573262D+00 0 0 1 0.0 1.0 .1612777588D+00 .1000000000D+01 0 2 1 0.0 1.0 .1100000000D+01 .1000000000D+01 C. Gatti, V.R. Saunders,C. Roetti, "Crystal-field effects on the topological properties of the electron-density in molecular-crystals - the case of urea", J. Chem. Phys. 101, 10686-10696 (1994). also used in: - B. Civalleri, S. Casassa, E. Garrone, C. Pisani, P. Ugliengo, "Quantum mechanical ab initio characterization of a simple periodic model of the silica surface", J. Phys. Chem. B 103, 2165-2171 (1999). - 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). - M. Corno, C. Busco, B. Civalleri and P. Ugliengo, ``Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca10(PO4)6(OH)2'' Physical Chemistry Chemical Physics 8, 2464-2472 (2006). R. 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).
1 4 0 0 3 1.0 1.0 34.061341000 0.00602519780 5.1235746000 0.04502109400 1.1646626000 0.20189726000 0 0 1 0.0 1.0 0.4157455100 1.00000000000 0 0 1 0.0 1.0 0.1795111000 1.00000000000 0 2 1 0.0 1.0 0.8000000000 1.00000000000 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
1 3 0 0 3 1 1 24.62344998 0.01857031 3.640664800 0.14010862 0.773177290 0.55558583 0 0 1 0 1 0.196065500 1.00000000 0 2 1 0 1 0.184819860 1.00000000 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
1 4 0 0 3 1.0 1.0 34.061341000 0.00602519780 5.1235746000 0.04502109400 1.1646626000 0.20189726000 0 0 1 0.0 1.0 0.5157455100 1.00000000000 0 0 1 0.0 1.0 0.1795111000 1.00000000000 0 2 1 0.0 1.0 0.5000000000 1.00000000000 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