Oxygen Basis-Sets:


O_8-411_towler_1994 (modified: muscat_1999)

8 4
0 0 8 2.0 1.0
 8020.0 0.00108
 1338.0 0.00804
 255.4 0.05324
 69.22 0.1681
 23.90 0.3581
 9.264 0.3855
 3.851 0.1468
 1.212 0.0728
0 1 4 6.0 1.0
 49.43 -0.00883 0.00958
 10.47 -0.0915 0.0696
 3.235 -0.0402 0.2065
 1.217 0.379 0.347
0 1 1 0.0 1.0
 0.4764 1.0 1.0
0 1 1 0.0 1.0
 0.1802 1.0 1.0


M.D. Towler, N.L. Allan, N.M. Harrison, V.R. Saunders, W.C. Mackrodt and E. Apra'
An ab initio Hartree-Fock study of MnO and NiO,
Phys. Rev. B 50, 5041-5054 (1994).

Recently used in:
A.M. Ferrari C. Pisani
An ab-initio periodic study of NiO supported at the Pd(100) surface: 
(A) the perfect epitaxial monolayer.
J. Phys. Chem. 110, 7909 (2006)

O_8-411_muscat_1999

8 4
0 0 8 2. 1.
8020.0 0.00108
1338.0 0.00804
 255.4 0.05324
 69.22 0.1681
 23.90 0.3581
 9.264 0.3855
 3.851 0.1468
 1.212 0.0728
0 1 4 6. 1.
 49.43 -0.00883 0.00958
 10.47 -0.0915 0.0696
 3.235 -0.0402 0.2065
 1.217 0.379 0.347
0 1 1 0. 1.
 0.4567 1.0 1.0
0 1 1 0. 1.
 0.1843 1.0 1.0


J. Muscat - PhD Thesis - University of Manchester 1999

Jessica Scaranto and Santi Giorgianni
A quantum-mechanical study of CO adsorbed on TiO2: A comparison of the 
Lewis acidity of the rutile (1 1 0) and the anatase (1 0 1) surfaces,
J. Mol. Struct. THEOCHEM 858, 72-76 (2008)

O_8-411d11G_valenzano_2006

8 6
0 0 8 2.0 1.0
 8020. 0.001080
 1338. 0.008040
 255.4 0.053240
 69.22 0.168100
 23.90 0.358100
 9.264 0.385500
 3.851 0.146800
 1.212 0.072800
0 1 4 6. 1.0
 49.43 -0.008830 0.009580
 10.47 -0.091500 0.069600
 3.235 -0.040200 0.206500
 1.217 0.379000 0.347000
0 1 1 0. 1.0
 0.486 1. 1.
0 1 1 0. 1.0
 0.1925 1. 1.
0 3 1 0. 1.
 2.0 1.
0 3 1 0. 1.
 0.500 1.

L. Valenzano, F.J. Torres, K. Doll, F. Pascale, C.M. Zicovich-Wilson, R. Dovesi,
"Ab Initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO3 calcite",
Z. Phys. Chem. 220, 893-912 (2006).

O_6-31d1_gatti_1994

8 4
0 0 6 2.0 1.0
 .5484671660D+04 .1831074430D-02
 .8252349460D+03 .1395017220D-01
 .1880469580D+03 .6844507810D-01
 .5296450000D+02 .2327143360D+00
 .1689757040D+02 .4701928980D+00
 .5799635340D+01 .3585208530D+00
0 1 3 6.0 1.0
 .1553961625D+02 -.1107775490D+00 .7087426820D-01
 .3599933586D+01 -.1480262620D+00 .3397528390D+00
 .1013761750D+01 .1130767010D+01 .7271585770D+00
0 1 1 0.0 1.0
 .2700058226D+00 .1000000000D+01 .1000000000D+01
0 3 1 0.0 1.0
 .8000000000D+00 .1000000000D+01

 C. Gatti, V.R. Saunders, C. Roetti,
 "Crystal-field effects on the topological properties of the electron-density in molecular-crystals.
 The case of urea",
 J. Chem. Phys. 101, 10686-10696 (1994).

also used in:

- M.A. Spackman, A.S. Mitchell,
 "Basis set choice and basis set superposition error (BSSE) in periodic Hartree-Fock calculations on molecular crystals",
 Phys. Chem. Chem. Phys. 3, 1518-1523 (2001).

Also the O 8_411G* BS has been slightly modified in that work .


O_6-31d1_corno_2006

8 4
0 0 6 2.0 1.0 same as gatti_1994
 .5484671660D+04 .1831074430D-02
 .8252349460D+03 .1395017220D-01
 .1880469580D+03 .6844507810D-01
 .5296450000D+02 .2327143360D+00
 .1689757040D+02 .4701928980D+00
 .5799635340D+01 .3585208530D+00
0 1 3 6.0 1.0 same as gatti_1994
 .1553961625D+02 -.1107775490D+00 .7087426820D-01
 .3599933586D+01 -.1480262620D+00 .3397528390D+00
 .1013761750D+01 .1130767010D+01 .7271585770D+00
0 1 1 0.0 1.0 gatti_1994 modified
 .2742D+00 .1000000000D+01 .1000000000D+01
0 3 1 0.0 1.0 gatti_1994 modified
 .538D+00 .1000000000D+01

- 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).
 

O_8-411d1_bredow_2006

8 5
0 0 8 2.0 1.0
 8020.0 0.00108
 1338.0 0.00804
 255.4 0.05324
 69.22 0.1681
 23.90 0.3581
 9.264 0.3855
 3.851 0.1468
 1.212 0.0728
0 1 4 6.0 1.0
 49.43 -0.00883 0.00958
 10.47 -0.0915 0.0696
 3.235 -0.0402 0.2065
 1.217 0.379 0.347
0 1 1 0.0 1.0
 0.4520495 1.0 1.0
0 1 1 0.0 1.0
 0.1678880 1.0 1.0
0 3 1 0.0 1.0
 0.4509895 1.0

 Bredow T, Jug K, Evarestov RA,
``Electronic and magnetic structure of ScMnO3'',
 PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 243, R10-R12 (2006).

O_8-411d1_cora_2005

8 5
0 0 8 2.0 1.0
 8020.0 0.00108
 1338.0 0.00804
 255.4 0.05324
 69.22 0.1681
 23.90 0.3581
 9.264 0.3855
 3.851 0.1468
 1.212 0.0728
0 1 4 6.0 1.0
 49.43 -0.00883 0.00958
 10.47 -0.0915 0.0696
 3.235 -0.0402 0.2065
 1.217 0.379 0.347
0 1 1 0.0 1.0
 0.500 1.0 1.0
0 1 1 0.0 1.0
 0.191 1.0 1.0
0 3 1 0.0 1.0
 0.500 1.0

 F. Corà, 
``The performance of hybrid density functionals in solid state chemistry: 
 the case of BaTiO3''
 Mol. Phys. 103, 2483-2496 (2005).

O_pob_TZVP_2012

8 8
0 0 6 2.0 1.0
 27032.382631 0.00021726302465
 4052.3871392 0.00168386621990
 922.32722710 0.00873956162650
 261.24070989 0.03523996880800
 85.354641351 0.11153519115000
 31.035035245 0.25588953961000
0 0 2 2.0 1.0
 12.260860728 0.39768730901000
 4.9987076005 0.24627849430000
0 0 1 0.0 1.0
 1.0987136000 1.00000000000000
0 0 1 0.0 1.0
 0.3565870100 1.00000000000000
0 2 4 4.0 1.0
 63.274954801 0.0060685103418
 14.627049379 0.0419125758240
 4.4501223456 0.1615384108800
 1.5275799647 0.3570695131100
0 2 1 0.0 1.0
 0.5489735000 1.0000000000000
0 2 1 0.0 1.0
 0.1858671100 1.0000000000000
0 3 1 0.0 1.0
 0.2534621300 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

O_6-2111d1G_2012

8 6
0 0 6 2.0 1.0
 8588.5000000 0.00189515
 1297.2300000 0.0143859
 299.2960000 0.0707320
 87.3771000 0.2400010
 25.6789000 0.5947970
 3.7400400 0.2808020
0 1 2 6. 1.0
 42.1175000 0.1138890 0.0365114
 9.6283700 0.9208110 0.2371530
0 1 1 0. 1.0
 2.8533200 -0.00327447 0.8197020
0 1 1 0. 1.0
 0.8982 1.0000000 1.0000000
0 1 1 0. 1.0
 0.272 1.0000000 1.0000000 
0 3 1 0. 1.0
 1.25 1.0000000 

J. Baima, A. Erba, M. Rerat, R. Orlando, and R. Dovesi,
"Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer",
submitted, 2012.

O_8-411d11f_erba_2013

8 7
0 0 8 2. 1.
 8020.  0.00108
 1338.  0.00804
 255.4  0.05324
 69.22  0.1681
 23.90  0.3581
 9.264  0.3855
 3.851  0.1468
 1.212  0.0728
0 1 4 6. 1.
 49.43 -0.011 0.0097
 10.47 -0.091 0.069
 3.235 -0.039 0.207
 1.22 0.379 0.347
0 1 1 0. 1.
 0.458752225991 1. 1.
0 1 1 0. 1.
 0.171116621926 1. 1.
0 3 1 0. 1.
 0.9  1.
0 3 1 0. 1.
 0.3  1.
0 4 1 0. 1.
 0.9 1.

A. Erba, Kh. E. El-Kelany, M. Ferrero, I. Baraille and M. Rérat, 
"Piezoelectricity of SrTiO3: An Ab initio Investigation"
Phys. Rev. B, 88 035102 (2013)

O_8-411d11f_mahmoud_2013

8 7
0 0 8 2. 1.
 8020.  0.00108
 1338.  0.00804
 255.4  0.05324
 69.22  0.1681
 23.90  0.3581
 9.264  0.3855
 3.851  0.1468
 1.212  0.0728
0 1 4 6. 1.
 49.43 -0.011 0.0097
 10.47 -0.091 0.069
 3.235 -0.039 0.207
 1.22 0.379 0.347
0 1 1 0. 1.
 0.459019090935  1. 1.
0 1 1 0. 1.
 0.166171528548 1. 1.
0 3 1 0. 1.
 0.883705090207  1.
0 3 1 0. 1.
 0.296566440786  1.
0 4 1 0. 1.
 0.602777853728  1.

A. Mahmoud, A. Erba,  Kh. E. El-Kelany, M. Rérat, and R. Dovesi 
"Low-temperature Phase of BaTiO3 : Piezoelectric, Dielectric, Elastic and Photoelastic
Properties from Ab initio Simulations"
(2013)

O_m-6-311G(d)_Heyd_2005

8 5
0 0 6 2. 1.
       8588.50000         0.189515000E-02
       1297.23000         0.143859000E-01
       299.296000         0.707320000E-01
       87.3771000         0.240001000
       25.6789000         0.594797000
       3.74004000         0.280802000
0 1 3 6. 1.
       42.1175000         0.113889000         0.365114000E-01
       9.62837000         0.920811000         0.237153000
       2.85332000        -0.327447000E-02     0.819702000
0 1 1 0. 1.
      0.905661000          1.00000000          1.00000000
0 1 1 0. 1.
      0.255611000          1.00000000          1.00000000
0 3 1 0. 1.
       1.29200000          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

O_m-6-311G(2d)_Heyd_2005

8 6
0 0 6 2. 1.
       8588.50000         0.189515000E-02
       1297.23000         0.143859000E-01
       299.296000         0.707320000E-01
       87.3771000         0.240001000
       25.6789000         0.594797000
       3.74004000         0.280802000
0 1 3 6. 1.
       42.1175000         0.113889000         0.365114000E-01
       9.62837000         0.920811000         0.237153000
       2.85332000        -0.327447000E-02     0.819702000
0 1 1 0. 1.
      0.905661000          1.00000000          1.00000000
0 1 1 0. 1.
      0.255611000          1.00000000          1.00000000
0 3 1 0. 1.
       2.314          1.00000000
0 3 1 0. 1.
       0.645          1.00000000

For calculations with HF and hybrid functionals,
it is strongly suggested to use:

TOLINTEG
7 7 7 9 30

Basis set from:

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

with two sets of polarization functions.

Recently used for Quartz and ZnO in:

B. Civalleri, D. Presti, R. Dovesi, A. Savin
On choosing the best density functional approximation
Chemical Modelling: Application and Theory, (Book Series) Vol. 9, Ed. M.
Springborg, RSC Publishing, (2012) 168-185

O_m-Def2-TZVP_Presti_2011

8 9
0 0 6 2. 1.
  27032.382631      .21726302465E-03
  4052.3871392      .16838662199E-02
  922.32722710      .87395616265E-02
  261.24070989      .35239968808E-01
  85.354641351      .11153519115
  31.035035245      .25588953961
0 0 2 2. 1.
  12.260860728      .39768730901
  4.9987076005      .24627849430
0 0 1 0. 1.
  1.1703108158      1.0000000000
0 0 1 0. 1.
  .46474740994      1.0000000000
0 0 1 0. 1.
  .18504536357      1.0000000000
0 2 4 4. 1.
  63.274954801      .60685103418E-02
  14.627049379      .41912575824E-01
  4.4501223456      .16153841088
  1.5275799647      .35706951311
0 2 1 0. 1.
  .52935117943      .44794207502
0 2 1 0. 1.
  .17478421270      .24446069663
0 3 1 0. 1.
  1.20   1.00

For calculations with HF and hybrid functionals,
it is strongly suggested to use:

TOLINTEG
7 7 7 9 30

Recently used for SrTiO3 in:

B. Civalleri, D. Presti, R. Dovesi, A. Savin
On choosing the best density functional approximation
Chemical Modelling: Application and Theory, (Book Series) Vol. 9, Ed. M.
Springborg, RSC Publishing, (2012) 168-185

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

O_8411(d11)_Heifets_2013

8 6
0 0 8 2.0 1.0
 26591.015149286   0.000338543
 4069.713048219    0.002548773
 943.177385588     0.012944513
 270.377217602     0.051837807
 88.721659363      0.164372032
 32.042734201      0.3855
 12.430169888      0.562307539
 4.976247393       0.350155411
0 1 4 6.0 1.0
 62.977656261     -0.006945266     0.006338931
 14.905934605     -0.076543237     0.043166905
 4.611711867      -0.132826481     0.157278934
 1.603131709       0.379           0.347
0 1 1 0.0 1.0
 0.568730447       1.0             1.0
0 1 1 0.0 1.0
 0.184511607       1.0             1.0
0 3 1 0.0 1.0
 1.387304921       1.0
0 3 1 0.0 1.0
 0.450916551       1.0

E. Heifets, E. A. Kotomin, A. A. Bagaturyants, J. Maier
Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions
J. Phys. Chem. Lett. 6 (2015) 2847-2851

E. Heifets, E. A. Kotomin, A. A. Bagaturyants, J. Maier,
Thermodynamic stability of stoichiometric LaFeO3 and BiFeO3: a hybrid DFT study 
Phys.Chem.Chem.Phys., 2017, 19, 3738-3755
 
E. Heifets, E. A. Kotomin, A. A. Bagaturyants, J. Maier,
Thermodynamic stability of non-stoichiometric SrFeO3-delta : a hybrid DFT study 
Phys.Chem.Chem.Phys., 2019, 21, 3918-3931,  DOI: 10.1039/C8CP07117A


O_8-411(1d)G_baranek_2013

Several basis sets have been developed by Philippe Baranek for O in BaTiO3, BaZrO3, CsTaO3, GeTiO3, KTaO3, KNbO3, LiNbO3, NaNbO3, NaTaO3, PbTiO3, PbZrO3, RbNbO3, RbTaO3 and SnTiO3. They are grouped in a separate page: O_8-411(1d)G_baranek_2013

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "First-principles study of the mechanisms of the pressure-induced dielectric anomalies in ferroelectric perovskites" Phase Transitions: A Multinational Journal, 2013 81 1069-1084

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)


O_pob_DZVP_rev2

8 6
0 0 5 2 1
  2266.1767785      -0.005343180993
  340.87010191      -0.039890039230
  77.363135167      -0.178539119850
  21.479644940      -0.464276849590
  6.6589433124      -0.443097451720
0 0 1 2 1
  0.8478937000       1.000000000000
0 0 1 0 1
  0.2790534900       1.000000000000
0 2 3 4 1
  17.721504317       0.043394573193
  3.8635505440       0.230941207650
  1.0480920883       0.513753110640
0 2 1 0 1
  0.2623818000       1.000000000000
0 3 1 0 1
  0.4790426200       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

O_pob_TZVP_rev2

8 8
0 0 6 2.0 1.0
  27032.382631      0.00021726302465
  4052.3871392      0.00168386621990
  922.32722710      0.00873956162650
  261.24070989      0.03523996880800
  85.354641351      0.11153519115000
  31.035035245      0.25588953961000
0 0 2 2.0 1.0
  12.260860728      0.39768730901000
  4.9987076005      0.24627849430000
0 0 1 0.0 1.0
  1.0987136000      1.00000000000000
0 0 1 0.0 1.0
  0.3565870100      1.00000000000000
0 2 4 4.0 1.0
  63.274954801      0.0060685103418
  14.627049379      0.0419125758240
  4.4501223456      0.1615384108800
  1.5275799647      0.3570695131100
0 2 1 0.0 1.0
  0.5489735000      1.0000000000000
0 2 1 0.0 1.0
  0.1858671100      1.0000000000000
0 3 1 0.0 1.0
  0.4534621300      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