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)
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)
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).
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 .
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).
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).
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).
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
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.
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)
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)
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
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
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
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
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)
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
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
208 8 COLUSC 0 0 1 2. 1. 8.6570 1. 0 0 1 0. 1. 0.8692 1. 0 0 1 0. 1. 0.3994 1. 0 0 1 0. 1. 0.1978 1. 0 2 1 6. 1. 13.34 1. 0 2 1 0. 1. 3.016 1. 0 2 1 0. 1. 0.8489 1. 0 2 1 0. 1. 0.2371 1. unpublished (EuO) J.K. Desmarais, J. Maul From Pacios, L. F., Christiansen, P. A. (1985) Ab initio relativistic effective potentials with spin-orbit operators. I. Li through Ar J. Chem. Phys. 82, 2664-2671 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