Phosphorus Basis-Sets:
215 3 DURAND 0 1 2 5.0 1.0 1.085341 -0.440209 -0.050750 0.438259 0.695685 0.524692 0 1 1 0.0 1.0 0.13 1.0 1.0 0 3 1 0.0 1.0 0.50 1.0 M. Causa', R. Dovesi and C. Roetti, ``Pseudopotential Hartree-Fock study of seventeen III-V and IV-IV semiconductors'', Phys. Rev. B 43, 11937-11943 (1991).
15 5 0 0 8 2. 1. 202703. 0.0001 22413.1 0.0013 4625.08 0.0068 1312.41 0.0275 425.149 0.0951 146.409 0.2667 51.8363 0.4781 18.5913 0.2971 0 1 5 8. 1. 339.375 0.00089 0.00287 94.9248 -0.03549 0.02778 23.125 -0.153 0.172 6.9753 0.355 0.4215 2.275 0.9102 0.4109 0 1 2 5. 1. 1.219 -0.3715 0.09158 0.48105 1.271 0.9349 0 1 1 0. 1. 0.135 1. 1. 0 3 1 0. 1. 0.74583 1. Zicovich-Wilson CM, Bert A, Roetti C, Dovesi R, Saunders VR, "Characterization of the electronic structure of crystalline compounds through their localized Wannier functions", J. Chem. Phys. 116,1120-1127 (2002) Also used in: - 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).
15 10 0 0 7 2.0 1.0 52426.999233 0.0005520716410 7863.2660552 0.0042678595308 1789.5227333 0.0219315291860 506.27300165 0.0856671683730 164.60698546 0.2484068660500 58.391918722 0.4633675397100 21.643663201 0.3535055815600 0 0 3 2.0 1.0 99.013837620 0.0218956799580 30.550439817 0.0956504702950 5.4537087661 -0.2945427018600 0 0 2 2.0 1.0 2.6503362563 1.3294381200000 1.2726688867 0.6610939647300 0 0 1 0.0 1.0 0.3072409700 1.0000000000000 0 0 1 0.0 1.0 0.1102708300 1.0000000000000 0 2 5 6.0 1.0 472.27219248 0.0025710623052 111.58882756 0.0202502979990 35.445936418 0.0915807167870 12.990776875 0.2574945401400 5.0486221658 0.4286289975800 0 2 1 3.0 1.0 1.8889755200 1.0000000000000 0 2 1 0.0 1.0 0.4424064200 1.0000000000000 0 2 1 0.0 1.0 0.1573225300 1.0000000000000 0 3 1 0.0 1.0 0.5061295000 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
15 12
0 0 6 2. 1.
77492.4000 0.781000000E-03
11605.8000 0.606800000E-02
2645.96000 0.311600000E-01
754.976000 0.123431000
248.755000 0.378209000
91.1565000 0.563262000
0 0 3 2. 1.
91.1565000 0.160255000
36.2257000 0.627647000
15.2113000 0.263849000
0 0 1 2. 1.
4.79417000 1.00000000
0 0 1 0. 1.
1.80793000 1.00000000
0 0 1 0. 1.
0.356816000 1.00000000
0 0 1 0. 1.
0.114783000 1.00000000
0 2 4 6. 1.
384.843000 0.920600000E-02
90.5521000 0.698740000E-01
29.1339000 0.292470000
10.8862000 0.728103000
0 2 2 3. 1.
4.35259000 0.628349000
1.77706000 0.428044000
0 2 1 0. 1.
0.697005000 1.00000000
0 2 1 0. 1.
0.253532000 1.00000000
0 2 1 0. 1.
0.120000000 1.00000000
0 3 1 0. 1.
0.550000000 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
15 8 0 0 5 2 1 8002.4795106 0.0057503489302 1203.6813590 0.0430076289590 273.44227031 0.1936398625200 76.655541517 0.4965169339900 23.516927435 0.4498326247900 0 0 3 2 1 39.791683439 0.0951881297890 4.2770343323 -0.5764984036800 1.6940256888 -0.5423958386500 0 0 1 0 1 0.8995735800 1.0000000000000 0 0 1 2 1 0.2876874300 1.0000000000000 0 2 5 6 1 219.50755823 0.0092100565257 51.274155030 0.0654097657450 15.921595892 0.2403373027900 5.5069913481 0.4631832178800 1.9537719426 0.3739256338200 0 2 1 3 1 0.5526276500 1.0000000000000 0 2 1 0 1 0.1635434500 1.0000000000000 0 3 1 0 1 0.4500000000 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
15 10 0 0 7 2.0 1.0 52426.999233 0.0005520716410 7863.2660552 0.0042678595308 1789.5227333 0.0219315291860 506.27300165 0.0856671683730 164.60698546 0.2484068660500 58.391918722 0.4633675397100 21.643663201 0.3535055815600 0 0 3 2.0 1.0 99.013837620 0.0218956799580 30.550439817 0.0956504702950 5.4537087661 -0.2945427018600 0 0 2 2.0 1.0 2.6503362563 1.3294381200000 1.2726688867 0.6610939647300 0 0 1 0.0 1.0 0.3072409700 1.0000000000000 0 0 1 0.0 1.0 0.1202708300 1.0000000000000 0 2 5 6.0 1.0 472.27219248 0.0025710623052 111.58882756 0.0202502979990 35.445936418 0.0915807167870 12.990776875 0.2574945401400 5.0486221658 0.4286289975800 0 2 1 3.0 1.0 1.8889755200 1.0000000000000 0 2 1 0.0 1.0 0.4424064200 1.0000000000000 0 2 1 0.0 1.0 0.1573225300 1.0000000000000 0 3 1 0.0 1.0 0.5061295000 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