Selenium Basis-Sets:
34 8 0 0 9 2.0 1.0 2275090.0 0.000038 319959.0 0.0003344 64974.1 0.0021238 15718.0 0.011193 4347.15 0.047900 1367.7 0.157400 483.334 0.352332 187.066 0.423303 75.1333 0.153645 0 1 7 8.0 1.0 5241.62 -0.000373 0.0009764 1192.97 -0.0072305 0.0092853 354.263 -0.061887 0.056735 121.56 -0.145788 0.218068 46.765 0.246071 0.447931 19.7469 0.712463 0.395229 8.44148 0.239375 0.09678 0 1 6 8.0 1.0 103.375 0.0039064 -0.014826 36.4438 -0.054067 -0.071387 15.4097 -0.323251 0.116639 6.326 0.264172 0.970063 2.62943 0.954686 1.21262 1.04921 0.236846 0.328426 0 3 5 10.0 1.0 202.635 0.005270 59.7021 0.04036 21.5166 0.162038 8.3345 0.368724 3.15228 0.46438 0 3 1 0.0 1.0 1.09082 1.0 0 1 3 6.0 1.0 2.318094 -0.908900 -0.1759 0.945900 -0.595800 0.5555 0.409815 3.163300 2.8121 0 1 1 0.0 1.0 0.1642 1.0 1.0 0 1 1 0.0 1.0 0.0648 1.0 1.0
34 15 0 0 8 2.0 1.0 531071.66696 0.00024108973168 79603.044117 0.00186964314410 18115.844240 0.00972716165360 5127.8923194 0.03960479303100 1669.9130839 0.12948855136000 600.57534527 0.30959437289000 233.70021247 0.45115769216000 92.672443932 0.24579189033000 0 0 4 2.0 1.0 571.57513675 -0.02689570788100 177.63686375 -0.12670989353000 29.517767052 0.57699001719000 12.824399795 0.56369075408000 0 0 2 2.0 1.0 19.848235841 -0.25132415534000 3.4744018486 0.72905416980000 0 0 1 2.0 1.0 1.1988909800 1.00000000000000 0 0 1 0.0 1.0 0.2102537200 1.00000000000000 0 0 1 0.0 1.0 0.1000000000 1.00000000000000 0 2 6 6.0 1.0 2815.3500566 0.00255690268540 666.92558298 0.02087402690100 214.34213188 0.09877209625000 80.246687942 0.28471821221000 32.251081288 0.45003584934000 13.106432562 0.24416091055000 0 2 4 6.0 1.0 53.366108516 -0.02155845627300 8.1827777195 0.32662310638000 3.6239945672 0.57740499319000 1.6341591401 0.34301320826000 0 2 1 4.0 1.0 0.9841832000 1.00000000000000 0 2 1 0.0 1.0 0.4396626900 1.00000000000000 0 2 1 0.0 1.0 0.1000000000 1.00000000000000 0 3 5 10.0 1.0 151.82910279 0.00939702769880 44.839992523 0.06408650399100 16.328999510 0.21834238004000 6.4305057612 0.40314789649000 2.5048025169 0.41966491490000 0 3 1 0.0 1.0 1.1031689800 1.00000000000000 0 3 1 0.0 1.0 0.4307032000 1.00000000000000 0 3 1 0.0 1.0 0.21535160000 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
234 9
INPUT
24. 0 2 4 6 2 0
30.046990 370.122888 0
6.918688 10.456168 0
45.773014 99.135059 0
45.294642 198.292483 0
20.739648 28.338747 0
20.028601 56.749747 0
50.941768 -18.526556 0
49.594740 -28.334921 0
16.323522 -0.696089 0
14.465196 -1.167891 0
3.775330 0.041443 0
3.501953 0.235583 0
11.950867 -0.766262 0
17.810780 -2.102742 0
0 0 6 2. 1.
2609.72040 0.182900000E-02
391.522800 0.970600000E-02
48.2893000 0.716060000E-01
16.8019000 -0.383980000
3.51490000 0.691926000
1.58940000 0.491893000
0 0 6 2. 1.
2609.72040 -0.694000000E-03
391.522800 -0.386600000E-02
48.2893000 -0.248390000E-01
16.8019000 0.140207000
3.51490000 -0.342280000
1.58940000 -0.364598000
0 0 1 0. 1.
0.383000000 1.00000000
0 0 1 0. 1.
0.139900000 1.00000000
0 2 6 6. 1.
100.019200 0.476100000E-02
25.8909000 -0.848990000E-01
6.20930000 0.428655000
2.66130000 0.543060000
1.09290000 0.149283000
0.359700000 0.107100000E-02
0 2 6 4. 1.
100.019200 -0.105800000E-02
25.8909000 0.217090000E-01
6.20930000 -0.126243000
2.66130000 -0.193545000
1.09290000 0.473730000E-01
0.359700000 0.591806000
0 2 1 0. 1.
0.113700000 1.00000000
0 3 6 10. 1.
128.508000 0.110110000E-01
41.5212000 0.778560000E-01
15.5182000 0.232819000
6.16082000 0.401788000
2.41134000 0.408946000
0.871936000 0.168093000
0 3 1 0. 1.
0.365600000 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
34 12 0 0 6 2 1 106612.20027 0.0014274889113 16007.604701 0.0109435251140 3642.1699707 0.0543741715960 1028.5912993 0.1901809294700 335.30298888 0.3891302169600 115.80129154 0.3062020708800 0 0 3 2 1 222.93325020 -0.1119880800900 26.726257934 0.6475212420700 11.124501923 0.4424197665100 0 0 3 2 1 19.888520061 -0.2285722776200 3.3668473803 0.7359135995100 1.5249277839 0.4433019957700 0 0 1 2 1 0.5304965700 1.0000000000000 0 0 1 0 1 0.2012996100 1.0000000000000 0 2 5 6 1 1455.9068120 0.0088203597043 343.75101831 0.0668758519670 109.29554964 0.2664057808000 39.707711022 0.5383492842200 14.950185232 0.3630328199300 0 2 3 6 1 8.0208962094 0.3415380702500 3.2934649756 0.5725790658300 1.4058602438 0.2554981322200 0 2 1 4 1 0.5015097700 1.0000000000000 0 2 1 0 1 0.1509689200 1.0000000000000 0 3 4 10 1 94.494024044 0.0234901010980 27.188185260 0.1374773576700 9.5091567352 0.3664992912400 3.4170516853 0.4875098988400 0 3 1 0 1 1.0106184400 1.0000000000000 0 3 1 0 1 0.1503429700 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
34 15 0 0 8 2.0 1.0 531071.66696 0.00024108973168 79603.044117 0.00186964314410 18115.844240 0.00972716165360 5127.8923194 0.03960479303100 1669.9130839 0.12948855136000 600.57534527 0.30959437289000 233.70021247 0.45115769216000 92.672443932 0.24579189033000 0 0 4 2.0 1.0 571.57513675 -0.02689570788100 177.63686375 -0.12670989353000 29.517767052 0.57699001719000 12.824399795 0.56369075408000 0 0 2 2.0 1.0 19.848235841 -0.25132415534000 3.4744018486 0.72905416980000 0 0 1 2.0 1.0 1.1988909800 1.00000000000000 0 0 1 0.0 1.0 0.5102537200 1.00000000000000 0 0 1 0.0 1.0 0.1500000000 1.00000000000000 0 2 6 6.0 1.0 2815.3500566 0.00255690268540 666.92558298 0.02087402690100 214.34213188 0.09877209625000 80.246687942 0.28471821221000 32.251081288 0.45003584934000 13.106432562 0.24416091055000 0 2 4 6.0 1.0 53.366108516 -0.02155845627300 8.1827777195 0.32662310638000 3.6239945672 0.57740499319000 1.6341591401 0.34301320826000 0 2 1 4.0 1.0 1.0841832000 1.00000000000000 0 2 1 0.0 1.0 0.4996626900 1.00000000000000 0 2 1 0.0 1.0 0.1500000000 1.00000000000000 0 3 5 10.0 1.0 151.82910279 0.00939702769880 44.839992523 0.06408650399100 16.328999510 0.21834238004000 6.4305057612 0.40314789649000 2.5048025169 0.41966491490000 0 3 1 0.0 1.0 1.1031689800 1.00000000000000 0 3 1 0.0 1.0 0.4307032000 1.00000000000000 0 3 1 0.0 1.0 0.21535160000 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
234 8 STUTLC 0 0 3 2. 1 3.300301 0.385816 2.434170 -0.668512 0.713896 -0.384598 0 0 1 0. 1 0.528812 1.0 0 0 1 0. 1 0.211428 1.0 0 2 3 4. 1 5.153564 0.011117 2.057511 -0.102428 0.604512 0.226377 0 2 1 0. 1 0.291191 1.0 0 2 1 0. 1 0.133145 1.0 0 3 1 0. 1. 0.9 1.0 0 3 1 0. 1. 0.3 1. cite Desmarais, J. K., Boccuni, A., Flament, J. P., Kirtman, B., & Erba, A. (2023). Perturbation Theory Treatment of Spin–Orbit Coupling. III: Coupled Perturbed Method for Solids. Journal of Chemical Theory and Computation, 19(6), 1853-1863 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