Arsenic Basis-Sets:
233 3
DURAND
0 1 2 5.0 0.0
1.142537 -0.741188 -0.164649
0.438335 0.622801 0.503264
0 1 1 0.0 0.0
0.13 1.0 1.0
0 3 1 0.0 0.0
0.55 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).
33 15 0 0 8 2.0 1.0 498032.42158 0.00022740196900 74656.868743 0.00176328164130 16990.960004 0.00917280403810 4809.6200321 0.03733782934400 1566.2887055 0.12199536117000 563.21360499 0.29137475324000 219.11179978 0.42326351479000 86.866061030 0.22921464278000 0 0 4 2.0 1.0 538.19512479 -0.02525419729700 167.14850224 -0.11915461115000 27.605517159 0.54628495980000 11.947858521 0.53001520976000 0 0 2 2.0 1.0 18.538023133 -0.23479188136000 3.2018985739 0.69167053428000 0 0 1 2.0 1.0 1.7882833500 1.00000000000000 0 0 1 0.0 1.0 0.5960944500 1.00000000000000 0 0 1 0.0 1.0 0.2162856800 1.00000000000000 0 2 6 6.0 1.0 2678.9421546 0.00233189552870 634.61765840 0.01904214997700 203.93967606 0.09022974491300 76.323890369 0.26169037693000 30.664124943 0.41857168155000 12.505056732 0.23447830190000 0 2 4 6.0 1.0 49.256229549 -0.02123553987000 7.7274891466 0.30470206668000 3.5410493476 0.52888373107000 1.6985585501 0.37272250955000 0 2 1 3.0 1.0 0.8684807100 1.00000000000000 0 2 1 0.0 1.0 0.4172966600 1.00000000000000 0 2 1 0.0 1.0 0.1070219000 1.00000000000000 0 3 5 10.0 1.0 135.33289305 0.00992911441060 39.860212744 0.06656884349600 14.446428359 0.22275768307000 5.6432900356 0.40309224382000 2.1668188623 0.41671667946000 0 3 1 0.0 1.0 1.8975050400 1.00000000000000 0 3 1 0.0 1.0 0.9487525200 1.00000000000000 0 3 1 0.0 1.0 0.4743762600 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
233 9
INPUT
23. 0 2 4 6 2 0
28.725122 370.114025 0
6.767681 9.349296 0
45.331064 99.142103 0
44.767415 198.307880 0
19.539090 28.383073 0
18.973471 56.871464 0
51.057152 -18.485145 0
50.151340 -28.113530 0
16.108936 -1.223895 0
14.672223 -1.345765 0
3.851927 0.101757 0
3.813502 0.170338 0
11.940584 -0.775230 0
17.761160 -2.157259 0
0 0 6 2. 1.
2542.81000 0.113700000E-02
381.169000 0.605500000E-02
40.2342000 0.841250000E-01
16.1217000 -0.405285000
3.20189000 0.712926000
1.42096000 0.473376000
0 0 6 2. 1.
2542.81000 -0.390000000E-03
381.169000 -0.219000000E-02
40.2342000 -0.268530000E-01
16.1217000 0.136878000
3.20189000 -0.320457000
1.42096000 -0.337391000
0 0 1 0. 1.
0.321443000 1.00000000
0 0 1 0. 1.
0.120000000 1.00000000
0 2 6 6. 1.
99.5349000 0.385700000E-02
24.1195000 -0.851010000E-01
5.84196000 0.404762000
2.56010000 0.531478000
1.09308000 0.184012000
0.318424000 0.576400000E-02
0 2 6 3. 1.
99.5349000 -0.772000000E-03
24.1195000 0.199410000E-01
5.84196000 -0.107210000
2.56010000 -0.172259000
1.09308000 0.876100000E-02
0.318424000 0.569744000
0 2 1 0. 1.
0.120000000 1.00000000
0 3 6 10. 1.
113.509000 0.119800000E-01
36.8872000 0.795440000E-01
13.6893000 0.236755000
5.38964000 0.401534000
2.08046000 0.406686000
0.737568000 0.173162000
0 3 1 0. 1.
0.307800000 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
33 12 0 0 6 2 1 100146.52554 0.0014258349617 15036.861711 0.0109301769630 3421.2902833 0.0542941746100 966.16965717 0.1897607815300 314.87394026 0.3877519545300 108.70823790 0.3040281204000 0 0 3 2 1 209.54238950 -0.1116209420400 25.038221139 0.6469760776200 10.390964343 0.4422360867300 0 0 3 2 1 18.555090093 -0.2299419056900 3.1281217449 0.7331910761300 1.3884885073 0.4553365394300 0 0 1 2 1 0.4181824500 1.0000000000000 0 0 1 0 1 0.1550131000 1.0000000000000 0 2 5 6 1 1355.6443507 0.0089182507898 319.99929270 0.0674547507170 101.67734092 0.2675977211000 36.886323845 0.5377684452000 13.861115909 0.3599257024400 0 2 3 6 1 7.4260666912 0.3403684963700 3.0316247187 0.5703014933400 1.2783078340 0.2660617023800 0 2 1 3 1 0.5541281300 1.0000000000000 0 2 1 0 1 0.1782049800 1.0000000000000 0 3 4 10 1 84.445514539 0.0245184027240 24.190416102 0.1410745467700 8.4045015119 0.3687522891500 2.9808970748 0.4840956136200 0 3 1 0 1 0.9609040000 1.0000000000000 0 3 1 0 1 0.1643010400 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
33 15 0 0 8 2.0 1.0 498032.42158 0.00022740196900 74656.868743 0.00176328164130 16990.960004 0.00917280403810 4809.6200321 0.03733782934400 1566.2887055 0.12199536117000 563.21360499 0.29137475324000 219.11179978 0.42326351479000 86.866061030 0.22921464278000 0 0 4 2.0 1.0 538.19512479 -0.02525419729700 167.14850224 -0.11915461115000 27.605517159 0.54628495980000 11.947858521 0.53001520976000 0 0 2 2.0 1.0 18.538023133 -0.23479188136000 3.2018985739 0.69167053428000 0 0 1 2.0 1.0 1.7882833500 1.00000000000000 0 0 1 0.0 1.0 0.5960944500 1.00000000000000 0 0 1 0.0 1.0 0.2162856800 1.00000000000000 0 2 6 6.0 1.0 2678.9421546 0.00233189552870 634.61765840 0.01904214997700 203.93967606 0.09022974491300 76.323890369 0.26169037693000 30.664124943 0.41857168155000 12.505056732 0.23447830190000 0 2 4 6.0 1.0 49.256229549 -0.02123553987000 7.7274891466 0.30470206668000 3.5410493476 0.52888373107000 1.6985585501 0.37272250955000 0 2 1 3.0 1.0 0.8684807100 1.00000000000000 0 2 1 0.0 1.0 0.4172966600 1.00000000000000 0 2 1 0.0 1.0 0.1470219000 1.00000000000000 0 3 5 10.0 1.0 135.33289305 0.00992911441060 39.860212744 0.06656884349600 14.446428359 0.22275768307000 5.6432900356 0.40309224382000 2.1668188623 0.41671667946000 0 3 1 0.0 1.0 1.8975050400 1.00000000000000 0 3 1 0.0 1.0 0.9487525200 1.00000000000000 0 3 1 0.0 1.0 0.4743762600 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
233 5 STUTLC 0 0 3 2. 1 3.069423 0.332502 2.268204 -0.565786 0.858631 -0.168471 0 0 1 0. 1 0.415970 1.0 0 0 1 0. 1 0.180588 1.0 0 2 3 6. 1 1.275524 -0.321208 0.942483 0.300478 0.289765 0.466271 0 2 1 0. 1 0.125374 1. Cite Bodo, F., Desmarais, J. K., & Erba, A. (2022). Spin current density functional theory of Weyl semimetals. Phys. Rev. B, 105(12), 125108 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