Lead Basis-Sets:
282 2 DURAND 0 1 3 4.0 1.0 2.21543 0.16604 0.035015 1.07263 -0.56943 -0.086718 0.20836 0.87371 0.43138 0 1 1 0.0 1.0 0.08599 1.0 1.0 M. Nizam, Y. Bouteiller, B. Silvi, C. Pisani, M. Causa' and R. Dovesi, "A theoretical investigation of electronic structure and some thermodynamical properties of PbF2", J. Phys. C: Solid State Phys. 21, 5351 (1988).
Pb_HAYWLC-211(1d)G_piskunov_2004
282 4 HAYWLC 0 1 2 4. 1. 1.335104 -0.1448789 -0.1070612 0.7516086 1.0 1.0 0 1 1 0. 1. 0.5536686 1.0 1.0 0 1 1 0. 1. 0.1420315 1.0 1.0 0 3 1 0. 1. 0.1933887 1.0 S. Piskunov, E. Heifets, R.I. Eglitis, G. Borstel, "Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study", Comp. Mat. Science 29, 165-178 (2004)
282 10 INPUT 22. 0 2 4 4 2 0 12.296303 281.285499 0 8.632634 62.520217 0 10.241790 72.276897 0 8.924176 144.591083 0 6.581342 4.758693 0 6.255403 9.940621 0 7.754336 35.848507 0 7.720281 53.724342 0 4.970264 10.115256 0 4.563789 14.833731 0 3.887512 12.209892 0 3.811963 16.190291 0 0 0 8 2. 1 570.503390 0.000311 38.320736 0.017429 28.178721 -0.002239 20.873127 -0.284421 15.364793 0.598047 6.355062 -0.973219 1.717877 0.914096 0.865573 0.483431 0 0 8 2. 1 570.503390 -0.000134 38.320736 -0.016619 28.178721 0.047065 20.873127 0.030029 15.364793 -0.184019 6.355062 0.414229 1.717877 -0.567254 0.865573 -0.386722 0 1 1 0. 1 0.37 1.0 1.0 0 1 1 0. 1 0.17 1.0 1.0 0 2 8 6. 1 207.765387 0.000085 27.782277 0.012232 20.389950 -0.074032 15.103619 0.148020 6.719426 -0.357073 2.241566 0.424306 1.293078 0.484544 0.725623 0.249634 0 2 8 2. 1 207.765387 -0.000038 27.782277 -0.001336 20.389950 0.013469 15.103619 -0.034499 6.719426 0.103362 2.241566 -0.156889 1.293078 -0.162116 0.725623 -0.119988 0 3 6 10. 1 142.026523 0.000065 42.053989 0.000450 10.345556 0.035334 7.663305 -0.090005 2.183094 0.322991 1.061022 0.465670 0 3 1 0. 1 0.486787 1.0 0 3 1 0. 1 0.201584 1.0 0 4 1 0. 1 0.3 1.0 Comments: good for Pb2+ used in D. Zagorac, K. Doll, J. C. Schoen, and M. Jansen Ab initio structure prediction for lead sulfide at standard and elevated pressures Phys. Rev. B 84, 045206 (2011) based on the pseudopotential ECP60MDF and basis set from: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000)
Pb_ECP60MDF-6111(51d)G_baranek_2013_PbTiO3
282 6 INPUT 22. 0 2 4 4 2 0 12.296303 281.285499 0 8.632634 62.520217 0 10.241790 72.276897 0 8.924176 144.591083 0 6.581342 4.758693 0 6.255403 9.940621 0 7.754336 35.848507 0 7.720281 53.724342 0 4.970264 10.115256 0 4.563789 14.833731 0 3.887512 12.209892 0 3.811963 16.190291 0 0 1 6 8. 1. 8.55351735988 3.88475299531 3.13503035185 7.35277444701 -5.11944720447 -4.65435922478 2.95283552202 0.359342355194 1.34852524939 1.43101525276 2.0148141461 3.23612718594 0.659101026799 0.477751455641 1.35196984634 0.220157140772 -0.029791382408 0.0649906557872 0 3 5 10. 1 11.1394028684 0.299749731795 7.57317950313 -0.908307739883 2.21243848295 3.44990840575 1.0927431021 5.08865830004 0.517878712738 3.46485836421 0 1 1 4. 1. 1.37 1. 1. 0 1 1 2. 1. 0.521 1. 1. 0 1 1 0. 1. 0.17 1. 1. 0 3 1 0. 1. 0.238 1. Developed for PbTiO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "First-principles study of the mechanisms of the pressure-induced dielectric anomalies in ferroelectric perovskites" Phase Transitions: A Multinational Journal, 2013 81 1069-1084
Pb_ECP60MDF-6111(51d)G_baranek_2013_PbZrO3
282 6 INPUT 22. 0 2 4 4 2 0 12.296303 281.285499 0 8.632634 62.520217 0 10.241790 72.276897 0 8.924176 144.591083 0 6.581342 4.758693 0 6.255403 9.940621 0 7.754336 35.848507 0 7.720281 53.724342 0 4.970264 10.115256 0 4.563789 14.833731 0 3.887512 12.209892 0 3.811963 16.190291 0 0 1 6 8. 1. 8.55351735988 3.88475299531 3.13503035185 7.35277444701 -5.11944720447 -4.65435922478 2.95283552202 0.359342355194 1.34852524939 1.43101525276 2.0148141461 3.23612718594 0.659101026799 0.477751455641 1.35196984634 0.220157140772 -0.029791382408 0.0649906557872 0 3 5 10. 1 11.1394028684 0.299749731795 7.57317950313 -0.908307739883 2.21243848295 3.44990840575 1.0927431021 5.08865830004 0.517878712738 3.46485836421 0 1 1 4. 1. 1.3477254751 1. 1. 0 1 1 0. 1. 0.468564902512 1. 1. 0 1 1 0. 1. 0.16295094818 1. 1. 0 3 1 0. 1. 0.235136505774 1. Developed for PbZrO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "First-principles study of the mechanisms of the pressure-induced dielectric anomalies in ferroelectric perovskites" Phase Transitions: A Multinational Journal, 2013 81 1069-1084
282 12 INPUT 22. 0 2 4 4 2 2 12.296303 281.285499 0 8.632634 62.520217 0 10.241790 72.276897 0 8.924176 144.591083 0 6.581342 4.758693 0 6.255403 9.940621 0 7.754336 35.848507 0 7.720281 53.724342 0 4.970264 10.115256 0 4.563789 14.833731 0 3.887512 12.209892 0 3.811963 16.190291 0 5.691577 -9.096665 0 5.715567 -11.531996 0 0 0 4 2 1.0 591.611243700 0.000221265211 46.7572325590 0.005696195913 20.7464626960 -0.213740638310 14.6107964190 0.405026206160 0 0 2 2 1.0 20.2226376120 -0.083541883299 6.47673248650 0.979108923880 0 0 2 0 1.0 1.79457548000 0.585086349000 0.96331994000 0.414913651000 0 0 1 0 1.0 0.18390382000 1.000000000000 0 2 3 6 1.0 15.1891021180 0.619523035830 14.6931444150 -0.724984970860 6.87058900480 0.376800079840 0 2 3 2 1.0 2.20214261230 0.401962848060 1.22091251190 0.460581318620 0.63367559815 0.193676553970 0 2 1 0 1.0 0.37699185000 1.000000000000 0 2 1 0 1.0 0.15000232000 1.000000000000 0 3 6 10 1.0 61.3153696280 0.000338708008 12.3721958400 0.013788683942 6.92549449830 -0.075979608103 2.33195399390 0.281137842980 1.21087300030 0.444745122690 0.60090478506 0.353268743510 0 3 1 0 1.0 1.46521682000 1.000000000000 0 3 1 0 1.0 0.27112992000 1.000000000000 0 3 1 0 1.0 0.15026464000 1.000000000000 J. Laun, T. Bredow "BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the sixth period for solid-state calculations", J. Comput. Chem. (2021) https://doi.org/10.1002/jcc.26521
282 12 STUTSC 0 0 4 2 1.0 591.611243700 0.000221265211 46.7572325590 0.005696195913 20.7464626960 -0.213740638310 14.6107964190 0.405026206160 0 0 2 2 1.0 20.2226376120 -0.083541883299 6.47673248650 0.979108923880 0 0 2 0 1.0 1.79457548000 0.585086349000 0.96331994000 0.414913651000 0 0 1 0 1.0 0.18390382000 1.000000000000 0 2 3 6 1.0 15.1891021180 0.619523035830 14.6931444150 -0.724984970860 6.87058900480 0.376800079840 0 2 3 2 1.0 2.20214261230 0.401962848060 1.22091251190 0.460581318620 0.63367559815 0.193676553970 0 2 1 0 1.0 0.37699185000 1.000000000000 0 2 1 0 1.0 0.15000232000 1.000000000000 0 3 6 10 1.0 61.3153696280 0.000338708008 12.3721958400 0.013788683942 6.92549449830 -0.075979608103 2.33195399390 0.281137842980 1.21087300030 0.444745122690 0.60090478506 0.353268743510 0 3 1 0 1.0 1.46521682000 1.000000000000 0 3 1 0 1.0 0.27112992000 1.000000000000 0 3 1 0 1.0 0.15026464000 1.000000000000 J. Laun, T. Bredow J. Comput. Chem. (2022), 43:839-846 "BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculation", DOI: 10.1002/jcc.26839 Desmarais, J. K., Flament, J. P., Erba, A. (2020). Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects. Physical Review B, 101(23), 235142. Note: To be used with CRYSTAL23