Nitrogen Basis-Sets:
7 4 0 0 6 2.0 1.0 4150.0 0.001845 620.1 0.01416 141.7 0.06863 40.34 0.2286 13.03 0.4662 4.47 0.3657 0 1 2 5.0 1.0 5.425 -0.4133 0.238 1.149 1.224 0.859 0 1 1 0.0 1.0 0.2832 1.0 1.0 0 3 1 0.0 1.0 0.8 1.0 1.0 R. Dovesi, M. Causa', R. Orlando, C. Roetti, "Ab initio approach to molecular crystals: a periodic Hartree-Fock study of crystalline urea", J. Chem. Phys. 92, 7402-7411 (1990).
7 4 0 0 6 2. 1. 0.417351E+04 0.183477D-02 0.627458E+03 0.139946D-01 0.142902E+03 0.685866D-01 0.402343E+02 0.232241E+00 0.128202E+02 0.469070E+00 0.439044E+01 0.360455E+00 0 1 3 5. 1. 0.116264E+02 -.114961E+00 0.675797D-01 0.271628E+01 -.169117E+00 0.323907E+00 0.772218E+00 0.114585E+01 0.740895E+00 0 1 1 0. 1. 0.212031E+00 0.100000E+01 0.100000E+01 0 3 1 0. 1. 0.800000E+00 0.100000E+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: M.A. Spackman, A.S. Mitchell, "Basis set choice and basis set superposition error (BSSE) in periodic Hartree-Fock calculations on molecular crystals", Phys. Chem. Chem. Phys. 3, 1518-1523 (2001).
7 8 0 0 6 2.0 1.0 19730.800647 0.00021887984991 2957.8958745 0.00169607088030 673.22133595 0.00879546035380 190.68249494 0.03535938260500 62.295441898 0.11095789217000 22.654161182 0.24982972552000 0 0 2 2.0 1.0 8.9791477428 0.4062389614800 3.6863002370 0.2433821717600 0 0 1 0.0 1.0 0.7865398200 1.0000000000000 0 0 1 0.0 1.0 0.2677997200 1.0000000000000 0 2 4 3.0 1.0 49.200380510 0.0055552416751 11.346790537 0.0380523797230 3.4273972411 0.1495367102900 1.1785525134 0.3494930523000 0 2 1 0.0 1.0 0.3780331700 1.0000000000000 0 2 1 0.0 1.0 0.1473661500 1.0000000000000 0 3 1 0.0 1.0 0.3612294900 1.0000000000000 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
7 5 0 0 6 2. 1. 6293.48000 0.196979000E-02 949.044000 0.149613000E-01 218.776000 0.735006000E-01 63.6916000 0.248937000 18.8282000 0.602460000 2.72023000 0.256202000 0 1 3 5. 1. 30.6331000 0.111906000 0.383119000E-01 7.02614000 0.921666000 0.237403000 2.11205000 -0.256919000E-02 0.817592000 0 1 1 0. 1. 0.684009000 1.00000000 1.00000000 0 1 1 0. 1. 0.200878000 1.00000000 1.00000000 0 3 1 0. 1. 0.913000000 1.00000000 For calculations with HF and hybrid functionals, it is strongly suggested to use: TOLINTEG 7 7 7 9 30 Heyd, J.; Peralta, J. E.; Scuseria, G. E.; Martin, R. L. Energy Band Gaps and Lattice Parameters Evaluated with the Heyd-Scuseria-Ernzerhof Screened Hybrid Functional. J. Chem. Phys. 2005, 123, 174101 Recently used: P. Pernot, B. Civalleri, D. Presti, A. Savin Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry J. Phys. Chem. A 119 (2015) 5288-5304
7 6 0 0 5 2 1 1712.8415853 -0.0053934125305 257.64812677 -0.0402215811180 58.458245853 -0.1793114499000 16.198367905 -0.4637631782300 5.0052600809 -0.4417142266200 0 0 1 2 1 0.6348591000 1.0000000000000 0 0 1 0 1 0.2108223500 1.0000000000000 0 2 3 3 1 13.571470233 -0.0400723988520 2.9257372874 -0.2180704502800 0.7992775075 -0.5129446604900 0 2 1 0 1 0.2391884400 1.0000000000000 0 3 1 0 1 0.5119810200 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
7 8 0 0 6 2.0 1.0 19730.800647 0.00021887984991 2957.8958745 0.00169607088030 673.22133595 0.00879546035380 190.68249494 0.03535938260500 62.295441898 0.11095789217000 22.654161182 0.24982972552000 0 0 2 2.0 1.0 8.9791477428 0.4062389614800 3.6863002370 0.2433821717600 0 0 1 0.0 1.0 0.7865398200 1.0000000000000 0 0 1 0.0 1.0 0.2677997200 1.0000000000000 0 2 4 3.0 1.0 49.200380510 0.0055552416751 11.346790537 0.0380523797230 3.4273972411 0.1495367102900 1.1785525134 0.3494930523000 0 2 1 0.0 1.0 0.3780331700 1.0000000000000 0 2 1 0.0 1.0 0.1473661500 1.0000000000000 0 3 1 0.0 1.0 0.3612294900 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