Arsenic Basis-Sets:

As_DURAND-21d1G_causa_1991

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).

As_pob_TZVP_2012

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

As_m-pVDZ-PP_Heyd_2005

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

As_pob_DZVP_rev2

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

As_pob_TZVP_rev2

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

As_3s2p_SOC

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