Sulphur Basis-Sets:
16 6 0 0 8 2.0 1.0 109211.0 0.0002520 16235.206 0.0019934 3573.0286 0.0111177 943.23811 0.0498945 287.26179 0.1661455 99.914226 0.3627018 38.602137 0.4108787 15.531224 0.1457875 0 1 6 8.0 1.0 281.22171 -0.0057780 0.0081427 67.106575 -0.0665855 0.0565570 21.794135 -0.1203552 0.2039582 8.2097646 0.2741310 0.3973328 3.4178289 0.6463829 0.3946313 1.5452225 0.2925792 0.1544345 0 1 3 6.0 1.0 4.3752432 -0.1750000 -0.0613439 1.8096201 -0.5938952 0.1272251 0.6833985 0.8298996 1.2215893 0 1 1 0.0 1.0 0.2413 1.0 1.0 0 1 1 0.0 1.0 0.106 1.0 1.0 0 3 1 0. 1. 0.383 1.0 A. Lichanot, E. Aprà and R. Dovesi, ``Quantum mechanical Hartree-Fock study of the elastic properties of Li2S and Na2S'', Phys. Stat. Sol. (b) 177, 157-163 (1993). Comments: the BS as it is refers to Li2S. recently used in: Homann T, Hotje U, Binnewies M, Borger A, Becker KD, Bredow T, "Composition-dependent band gap in ZnSxSe1-x: a combined experimental and theoretical study", SOLID STATE SCIENCES 8, 44-49 (2006). Maslyuk V, Tegenkamp C, Pfnur H, Bredow T, "Adsorption of functionalized benzoic acids on MgSO4 center dot H2O(100)", CHEMPHYSCHEM 7, 1055-1061 (2006).
16 8 0 0 8 2.0 1.0 109211.0 0.0002520 16235.206 0.0019934 3573.0286 0.0111177 943.23811 0.0498945 287.26179 0.1661455 99.914226 0.3627018 38.602137 0.4108787 15.531224 0.1457875 0 1 6 8.0 1.0 281.22171 -0.0057780 0.0081427 67.106575 -0.0665855 0.0565570 21.794135 -0.1203552 0.2039582 8.2097646 0.2741310 0.3973328 3.4178289 0.6463829 0.3946313 1.5452225 0.2925792 0.1544345 0 1 3 6.0 1.0 4.3752432 -0.1750000 -0.0613439 1.8096201 -0.5938952 0.1272251 0.6833985 0.8298996 1.2215893 0 1 1 0.0 1.0 0.541 1.0 1.0 0 1 1 0.0 1.0 0.260 1.0 1.0 0 1 1 0.0 1.0 0.091 1.0 1.0 0 3 1 0. 1. 1.705 1.0 0 3 1 0. 1. 0.354 1.0 Bredow T., Heitjans P., Wilkening M., "Electric field gradient calculations for LixTiS2 and comparison with Li-7 NMR results", Phys. Rev. B 70, Art. No. 115111 (2004)
216 3 DURAND 0 1 3 6.0 1.0 2.827768 -0.354607 -0.056186 2.093537 0.688656 0.0456255 0.491587 -0.656475 0.537546 0 1 1 0.0 1.0 0.13 1.0 1.0 0 3 1 0.0 1.0 0.21 1.0 T. Ouazzani, A. Lichanot, C. Pisani and C. Roetti, ``Relaxation and electronic structure of surfaces in lithium sulphide: a Hartree-Fock ab initio approach'', J. Phys. Chem. Solids 54, 1603-1611 (1993).
16 10 0 0 7 2.0 1.0 60700.928104 0.00054695944225 9102.6106854 0.00422972245570 2071.4166009 0.02174782415900 586.02476821 0.08510005358900 190.55395021 0.24799128459000 67.630384260 0.46703640406000 25.127306905 0.36434587550000 0 0 3 2.0 1.0 112.57463010 0.02167004024000 34.795554217 0.09360230176000 6.5115556215 -0.26068001422000 0 0 2 2.0 1.0 3.2399032261 1.28420894350000 1.5477160881 0.66036416584000 0 0 1 0.0 1.0 0.2887335200 1.00000000000000 0 0 1 0.0 1.0 0.1153457200 1.00000000000000 0 2 5 6.0 1.0 564.36716027 0.00247967963170 133.42624379 0.01967793025000 42.468271189 0.08998000825800 15.616527580 0.25705880575000 6.1093988469 0.43515167292000 0 2 1 4.0 1.0 2.0359436000 1.00000000000000 0 2 1 0.0 1.0 0.3337928300 1.00000000000000 0 2 1 0.0 1.0 0.1155009100 1.00000000000000 0 3 1 0.0 1.0 0.5207010100 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
16 12
0 0 6 2. 1.
93413.4000 0.743000000E-03
13961.7000 0.579300000E-02
3169.91000 0.299540000E-01
902.456000 0.119028000
297.158000 0.368432000
108.702000 0.577299000
0 0 3 2. 1.
108.702000 0.143186000
43.1553000 0.624465000
18.1079000 0.283366000
0 0 1 2. 1.
5.56009000 1.00000000
0 0 1 0. 1.
2.13183000 1.00000000
0 0 1 0. 1.
0.420403000 1.00000000
0 0 1 0. 1.
0.136045000 1.00000000
0 2 4 6. 1.
495.040000 0.830900000E-02
117.221000 0.640240000E-01
37.7749000 0.277614000
14.0584000 0.745076000
0 2 2 4. 1.
5.56574000 0.613712000
2.26297000 0.443818000
0 2 1 0. 1.
0.807994000 1.00000000
0 2 1 0. 1.
0.277460000 1.00000000
0 2 1 0. 1.
0.120000000 1.00000000
0 3 1 0. 1.
0.650000000 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
16 8 0 0 5 2 1 9184.9303010 -0.0022294387756 1381.5105503 -0.0166830299370 313.87147580 -0.0752624361160 88.053870623 -0.1937682703800 27.039914905 -0.1771802080300 0 0 3 2 1 45.648731303 -0.1073606257300 4.9664522326 0.6506629301800 2.0116242047 0.5971215535400 0 0 1 2 1 0.3846557700 1.0000000000000 0 0 1 0 1 0.1485543300 1.0000000000000 0 2 5 6 1 261.98233439 -0.0092729929822 61.306894736 -0.0665476692410 19.103729887 -0.2482859590300 6.6567720378 -0.4870384740200 2.3959635161 -0.3933785031200 0 2 1 4 1 0.6742097700 1.0000000000000 0 2 1 0 1 0.1697373600 1.0000000000000 0 3 1 0 1 0.1500000000 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
16 10 0 0 7 2.0 1.0 60700.928104 0.00054695944225 9102.6106854 0.00422972245570 2071.4166009 0.02174782415900 586.02476821 0.08510005358900 190.55395021 0.24799128459000 67.630384260 0.46703640406000 25.127306905 0.36434587550000 0 0 3 2.0 1.0 112.57463010 0.02167004024000 34.795554217 0.09360230176000 6.5115556215 -0.26068001422000 0 0 2 2.0 1.0 3.2399032261 1.28420894350000 1.5477160881 0.66036416584000 0 0 1 0.0 1.0 0.4487335200 1.00000000000000 0 0 1 0.0 1.0 0.1553457200 1.00000000000000 0 2 5 6.0 1.0 564.36716027 0.00247967963170 133.42624379 0.01967793025000 42.468271189 0.08998000825800 15.616527580 0.25705880575000 6.1093988469 0.43515167292000 0 2 1 4.0 1.0 2.0359436000 1.00000000000000 0 2 1 0.0 1.0 0.4337928300 1.00000000000000 0 2 1 0.0 1.0 0.1305009100 1.00000000000000 0 3 1 0.0 1.0 0.4107010100 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