Phosphorus Basis-Sets:


P_DURAND-21G*_causa_1991

215 3
DURAND
0 1 2 5.0 1.0
 1.085341 -0.440209 -0.050750
 0.438259 0.695685 0.524692
0 1 1 0.0 1.0
 0.13 1.0 1.0
0 3 1 0.0 1.0
 0.50 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).

P_85-21d1G_zicovich_2002

15 5
0 0 8 2. 1.
 202703. 0.0001
 22413.1 0.0013
 4625.08 0.0068
 1312.41 0.0275
 425.149 0.0951
 146.409 0.2667
 51.8363 0.4781
 18.5913 0.2971
0 1 5 8. 1.
 339.375 0.00089 0.00287
 94.9248 -0.03549 0.02778
 23.125 -0.153 0.172
 6.9753 0.355 0.4215
 2.275 0.9102 0.4109
0 1 2 5. 1.
 1.219 -0.3715 0.09158
 0.48105 1.271 0.9349
0 1 1 0. 1.
 0.135 1. 1.
0 3 1 0. 1.
 0.74583 1.

Zicovich-Wilson CM, Bert A, Roetti C, Dovesi R, Saunders VR,
"Characterization of the electronic structure of crystalline compounds through
their localized Wannier functions",
J. Chem. Phys. 116,1120-1127 (2002)

Also used in:
- M. Corno, C. Busco, B. Civalleri and P. Ugliengo,
 ``Periodic ab initio study of structural and vibrational features of 
hexagonal hydroxyapatite Ca10(PO4)6(OH)2'' Physical Chemistry Chemical Physics 8, 2464-2472 (2006).

P_pob_TZVP_2012

15 10
0 0 7 2.0 1.0
 52426.999233 0.0005520716410
 7863.2660552 0.0042678595308
 1789.5227333 0.0219315291860
 506.27300165 0.0856671683730
 164.60698546 0.2484068660500
 58.391918722 0.4633675397100
 21.643663201 0.3535055815600
0 0 3 2.0 1.0
 99.013837620 0.0218956799580
 30.550439817 0.0956504702950
 5.4537087661 -0.2945427018600
0 0 2 2.0 1.0
 2.6503362563 1.3294381200000
 1.2726688867 0.6610939647300
0 0 1 0.0 1.0
 0.3072409700 1.0000000000000
0 0 1 0.0 1.0
 0.1102708300 1.0000000000000
0 2 5 6.0 1.0
 472.27219248 0.0025710623052
 111.58882756 0.0202502979990
 35.445936418 0.0915807167870
 12.990776875 0.2574945401400
 5.0486221658 0.4286289975800
0 2 1 3.0 1.0
 1.8889755200 1.0000000000000
0 2 1 0.0 1.0
 0.4424064200 1.0000000000000
0 2 1 0.0 1.0
 0.1573225300 1.0000000000000
0 3 1 0.0 1.0
 0.5061295000 1.0000000000000

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

P_m-6-311G(d)_Heyd_2005

15 12
0 0 6 2. 1.
       77492.4000         0.781000000E-03
       11605.8000         0.606800000E-02
       2645.96000         0.311600000E-01
       754.976000         0.123431000
       248.755000         0.378209000
       91.1565000         0.563262000
0 0 3 2. 1.
       91.1565000         0.160255000
       36.2257000         0.627647000
       15.2113000         0.263849000
0 0 1 2. 1.
       4.79417000          1.00000000
0 0 1 0. 1.
       1.80793000          1.00000000
0 0 1 0. 1.
      0.356816000          1.00000000
0 0 1 0. 1.
      0.114783000          1.00000000
0 2 4 6. 1.
       384.843000         0.920600000E-02
       90.5521000         0.698740000E-01
       29.1339000         0.292470000
       10.8862000         0.728103000
0 2 2 3. 1.
       4.35259000         0.628349000
       1.77706000         0.428044000
0 2 1 0. 1.
      0.697005000          1.00000000
0 2 1 0. 1.
      0.253532000          1.00000000
0 2 1 0. 1.
      0.120000000          1.00000000
0 3 1 0. 1.
      0.550000000          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

P_pob_DZVP_rev2

15 8
0 0 5 2 1
  8002.4795106       0.0057503489302
  1203.6813590       0.0430076289590
  273.44227031       0.1936398625200
  76.655541517       0.4965169339900
  23.516927435       0.4498326247900
0 0 3 2 1
  39.791683439       0.0951881297890
  4.2770343323      -0.5764984036800
  1.6940256888      -0.5423958386500
0 0 1 0 1
  0.8995735800       1.0000000000000 
0 0 1 2 1
  0.2876874300       1.0000000000000
0 2 5 6 1
  219.50755823       0.0092100565257
  51.274155030       0.0654097657450
  15.921595892       0.2403373027900
  5.5069913481       0.4631832178800
  1.9537719426       0.3739256338200
0 2 1 3 1
  0.5526276500       1.0000000000000
0 2 1 0 1
  0.1635434500       1.0000000000000
0 3 1 0 1
  0.4500000000       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

P_pob_TZVP_rev2

15 10
0 0 7 2.0 1.0
  52426.999233       0.0005520716410
  7863.2660552       0.0042678595308
  1789.5227333       0.0219315291860
  506.27300165       0.0856671683730
  164.60698546       0.2484068660500
  58.391918722       0.4633675397100
  21.643663201       0.3535055815600
0 0 3 2.0 1.0
  99.013837620       0.0218956799580
  30.550439817       0.0956504702950
  5.4537087661      -0.2945427018600
0 0 2 2.0 1.0
  2.6503362563       1.3294381200000
  1.2726688867       0.6610939647300
0 0 1 0.0 1.0
  0.3072409700       1.0000000000000
0 0 1 0.0 1.0
  0.1202708300       1.0000000000000
0 2 5 6.0 1.0
  472.27219248       0.0025710623052
  111.58882756       0.0202502979990
  35.445936418       0.0915807167870
  12.990776875       0.2574945401400
  5.0486221658       0.4286289975800
0 2 1 3.0 1.0
  1.8889755200       1.0000000000000
0 2 1 0.0 1.0
  0.4424064200       1.0000000000000
0 2 1 0.0 1.0
  0.1573225300       1.0000000000000
0 3 1 0.0 1.0
  0.5061295000       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