Zinc Basis-Sets:
30 8 0 0 8 2.0 1.0 417016.5 0.00023 60504.2 0.00192 12907.9 0.01101 3375.74 0.04978 1018.11 0.16918 352.55 0.36771 138.19 0.40244 57.851 0.14386 0 1 6 8.0 1.0 1079.2 -0.00620 0.00889 256.52 -0.07029 0.06384 85.999 -0.13721 0.22039 34.318 0.26987 0.40560 14.348 0.59918 0.41370 4.7769 0.32239 0.34974 0 1 4 8.0 1.0 60.891 0.00679 -0.00895 25.082 -0.08468 -0.03333 10.620 -0.34709 0.08119 4.3076 0.40633 0.56518 0 1 1 2.0 1.0 1.6868 1.0 1.0 0 1 1 0.0 1.0 0.62679 1.0 1.0 0 1 1 0.0 1.0 0.15033 1.0 1.0 0 3 4 10.0 1.0 57.345 0.02857 16.082 0.15686 5.3493 0.38663 1.7548 0.47766 0 3 1 0.0 1.0 0.51592 1.0 J. E. Jaffe and A. C.Hess, "Hartree-Fock Study of Phase Changes in ZnO at High Pressure", Phys. Rev. B 48, 7903 (1993). 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).
30 14 0 0 8 2.0 1.0 405924.31028 0.00022442017483 60846.955735 0.00174020866260 13847.343092 0.00905133395650 3919.6158551 0.03681734144500 1276.3594167 0.12004850256000 458.67254435 0.28576057621000 178.28725246 0.41087462062000 70.612192837 0.21816962456000 0 0 4 2.0 1.0 443.88077950 -0.02493427498400 137.55875267 -0.11817955766000 22.268083479 0.55367318468000 9.5217310606 0.52628934936000 0 0 2 2.0 1.0 14.874114065 -0.22929955254000 2.4647517612 0.71135484742000 0 0 1 2.0 1.0 1.0113272200 1.00000000000000 0 0 1 0.0 1.0 0.322980200 1.00000000000000 0 0 1 0.0 1.0 0.1016731100 1.00000000000000 0 2 6 6.0 1.0 2205.3508534 0.00233562404480 522.35300699 0.01903102263400 167.73055542 0.08995575867500 62.670045373 0.26113248631000 25.109749456 0.42348448173000 10.225142681 0.24618926885000 0 2 3 6.0 1.0 40.713442521 -0.03002966759200 5.6247090696 0.55575254864000 2.2279949116 0.95581013442000 0 2 1 0.0 1.0 1.1601141800 1.00000000000000 0 2 1 0.0 1.0 0.2624550000 1.00000000000000 0 3 4 10.0 1.0 88.554315311 0.01272817001500 25.721525557 0.07939449984300 9.1278367624 0.24491506805000 3.4312364064 0.40390526479000 0 3 1 0.0 1.0 1.1861283200 1.00000000000000 0 3 1 0.0 1.0 0.4308920600 1.00000000000000 0 4 1 0.0 1.0 2.6140000000 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
Zn_m-S-RSC_Heyd_2005_Heyd_2005
230 13
INPUT
20. 0 2 2 2 0 0
34.150000 399.987282 0
14.590000 85.485655 0
39.780000 277.148960 0
14.950000 69.052205 0
43.800000 -34.149349 0
14.980000 -3.291831 0
0 0 3 2. 1.
30.3241270 0.219143000
16.3166820 -0.232556000
11.4081480 -0.954685000
0 0 1 2. 1.
2.56949200 1.00000000
0 0 1 0. 1.
1.06259500 1.00000000
0 0 1 0. 1.
0.250000000 1.00000000
0 0 1 0. 1.
0.120000000 1.00000000
0 2 2 6. 1.
111.824980 0.232770000E-01
19.1319100 -1.00953900
0 2 2 0. 1.
5.46883800 0.320151000
2.50567500 0.718085000
0 2 1 0. 1.
0.941868000 1.00000000
0 2 1 0. 1.
0.250000000 1.00000000
0 2 1 0. 1.
0.120000000 1.00000000
0 3 4 10. 1.
44.6456290 0.472490000E-01
13.4383770 0.218926000
4.68200000 0.452512000
1.60321100 0.518576000
0 3 1 0. 1.
0.482766000 1.00000000
0 3 1 0. 1.
0.110000000 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
30 11 0 0 6 2 1 82000.711629 0.001421076400 12312.471777 0.010891499487 2801.3944193 0.054057188059 790.99424302 0.188474639040 257.56551079 0.383465493460 88.814933400 0.297237941970 0 0 3 2 1 171.86353716 -0.110518495230 20.302534785 0.646077169840 8.3464123068 0.442201173220 0 0 3 2 1 14.847536940 -0.227053092780 2.4495029507 0.724332179350 0.9984582182 0.448364955920 0 0 1 2 1 0.4816363300 1.000000000000 0 0 1 0 1 0.1957354600 1.000000000000 0 2 5 6 1 1071.5185372 0.009276779724 252.69712152 0.069541149430 80.100829126 0.271567725640 28.903393172 0.534013555730 10.768899879 0.345013234460 0 2 3 6 1 5.6446212530 0.341296001640 2.1678291347 0.563905219730 0.8054089834 0.236761097350 0 2 1 0 1 0.2717229500 1.000000000000 0 3 4 10 1 56.088939191 0.029588869140 15.751908917 0.158725714040 5.3115812367 0.379762291590 1.7737904917 0.468989591720 0 3 1 0 1 0.5008942200 1.000000000000 0 4 1 0 1 2.6140000000 1.000000000000 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
30 14 0 0 8 2.0 1.0 405924.31028 0.00022442017483 60846.955735 0.00174020866260 13847.343092 0.00905133395650 3919.6158551 0.03681734144500 1276.3594167 0.12004850256000 458.67254435 0.28576057621000 178.28725246 0.41087462062000 70.612192837 0.21816962456000 0 0 4 2.0 1.0 443.88077950 -0.02493427498400 137.55875267 -0.11817955766000 22.268083479 0.55367318468000 9.5217310606 0.52628934936000 0 0 2 2.0 1.0 14.874114065 -0.22929955254000 2.4647517612 0.71135484742000 0 0 1 2.0 1.0 1.0113272200 1.00000000000000 0 0 1 0.0 1.0 0.322980200 1.00000000000000 0 0 1 0.0 1.0 0.1516731100 1.00000000000000 0 2 6 6.0 1.0 2205.3508534 0.00233562404480 522.35300699 0.01903102263400 167.73055542 0.08995575867500 62.670045373 0.26113248631000 25.109749456 0.42348448173000 10.225142681 0.24618926885000 0 2 3 6.0 1.0 40.713442521 -0.03002966759200 5.6247090696 0.55575254864000 2.2279949116 0.95581013442000 0 2 1 0.0 1.0 1.1601141800 1.00000000000000 0 2 1 0.0 1.0 0.2624550000 1.00000000000000 0 3 4 10.0 1.0 88.554315311 0.01272817001500 25.721525557 0.07939449984300 9.1278367624 0.24491506805000 3.4312364064 0.40390526479000 0 3 1 0.0 1.0 1.1861283200 1.00000000000000 0 3 1 0.0 1.0 0.3308920600 1.00000000000000 0 4 1 0.0 1.0 2.6140000000 1.00000000000000 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