Titanium Basis-Sets:
22 7 0 0 8 2. 1. 225338.0 0.000228 32315.0 0.001929 6883.61 0.011100 1802.14 0.05 543.063 0.17010 187.549 0.369 73.2133 0.4033 30.3718 0.1445 0 1 6 8. 1. 554.042 -0.0059 0.0085 132.525 -0.0683 0.0603 43.6801 -0.1245 0.2124 17.2243 0.2532 0.3902 7.2248 0.6261 0.4097 2.4117 0.282 0.2181 0 1 4 8. 1. 24.4975 0.0175 -0.0207 11.4772 -0.2277 -0.0653 4.4653 -0.7946 0.1919 1.8904 1.0107 1.3778 0 1 1 2. 1. 0.8099 1.0 1.0 0 1 1 0. 1. 0.3242 1.0 1.0 0 3 3 2. 1. 7.6781 0.1127 1.8117 0.3927 0.463 0.5206 0 3 1 0. 1. 0.23 1.0 Bredow T., Heitjans P., Wilkening M. "Electric field gradient calculations for LixTiS2 and comparison with Li-7 NMR results", Phys. Rev. B 70, Art. No. 115111 (2004). F. Cora', ``The performance of hybrid density functionals in solid state chemistry: the case of BaTiO3'' Mol. Phys. 103, 2483-2496 (2005).
Ti_HAYWSC-411(311d)G_piskunov_2004
222 6 HAYWSC 0 1 4 8. 1. 16.6627995 0.00528827652 -0.00247236521 3.82352098 0.348881529 -0.490787025 3.76734787 0.2 0.5 1.33437747 -0.846874184 0.047543445 0 1 1 2. 1. 0.7725692 1.0 1.0 0 1 1 0. 1. 0.4369296 1.0 1.0 0 3 3 2. 1. 21.429541 0.0880789808 6.08722431 0.417373956 2.07945196 1.0 0 3 1 0. 1. 0.8310327 1.0 0 3 1 0. 1. 0.3562744 1.0 S. Piskunov, E. Heifets, R.I. Eglitis, G. Borstel, "Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study", Comp. Mat. Science 29, 165-178 (2004)
22 5 0 0 8 2. 1. 225338.0 0.000228 32315.0 0.001929 6883.61 0.011100 1802.14 0.05 543.063 0.17010 187.549 0.369 73.2133 0.4033 30.3718 0.1445 0 1 6 8. 1. 554.042 -0.0059 0.0085 132.525 -0.0683 0.0603 43.6801 -0.1245 0.2124 17.2243 0.2532 0.3902 7.2248 0.6261 0.4097 2.4117 0.282 0.2181 0 1 5 8. 1. 24.4975 0.0226 -0.029 11.8781 -0.1892 -0.0442 3.8634 -0.7538 0.2006 1.8815 1.0579 1.367 0.8152 0.8988 1.2907 0 1 1 2. 1. 0.5984 1.0 1.0 0 3 3 2. 1. 7.935 0.1127 1.8324 0.3927 0.4681 0.5206 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)
22 14 0 0 8 2.0 1.0 211575.690250 0.00023318151011 31714.9450580 0.00180796908510 7217.54765430 0.00939843113520 2042.93942470 0.03815685361800 665.128962080 0.12374757197000 238.749422640 0.29208551143000 92.5086910010 0.41226800855000 36.4039192090 0.21090534061000 0 0 4 2.0 1.0 232.726246070 -0.02492014073800 71.7912097110 -0.11746490087000 11.1585346150 0.56503342318000 4.65481354160 0.56211101812000 0 0 2 2.0 1.0 6.80346291740 -0.23011425503000 1.12010764030 0.72103186735000 0 0 1 2.0 1.0 1.74504592000 1.00000000000000 0 0 1 0.0 1.0 0.63463883000 1.00000000000000 0 0 1 0.0 1.0 0.21154627700 1.00000000000000 0 2 6 6.0 1.0 1063.14747320 0.00246908393200 251.565070610 0.01977334552300 80.4085548540 0.09098797667200 29.7681932690 0.25559900413000 11.7368305560 0.40489386764000 4.71423752300 0.23693402558000 0 2 3 6.0 1.0 17.7968037040 -0.02787863961500 2.42726986800 0.55672914668000 0.96823445537 1.00554473500000 0 2 1 0.0 1 1.73304386000 1.00000000000000 0 2 1 0.0 1.0 0.37056694000 1.00000000000000 0 3 4 2.0 1.0 37.7133847230 0.01151383509200 10.6929311840 0.06724634399600 3.67284469900 0.21484207775000 1.35885903030 0.38890892779000 0 3 1 0.0 1.0 0.86367514000 1.00000000000000 0 3 1 0.0 1.0 0.43183757000 1.00000000000000 0 4 1 0.0 1.0 0.562000000000 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
22 9
0 0 8 2. 1.
225338 0.000228
32315 0.001929
6883.61 0.011100
1802.14 0.05
543.063 0.17010
187.549 0.369
73.2133 0.4033
30.3718 0.1445
0 1 6 8. 1.
554.042 -0.0059 0.0085
132.525 -0.0683 0.0603
43.6801 -0.1245 0.2124
17.2243 0.2532 0.3902
7.2248 0.6261 0.4097
2.4117 0.282 0.2181
0 1 4 8. 1.
24.4975 0.0175 -0.0207
11.4772 -0.2277 -0.0653
4.4653 -0.7946 0.1919
1.8904 1.0107 1.3778
0 1 1 2. 1.
0.807363556283 1. 1.
0 1 1 0. 1.
0.339249226927 1. 1.
0 3 3 2. 1.
8.84510207254 0.150823763226
2.73393052121 0.397241364052
1.11345677732 0.535341075348
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)
22 9 0 0 8 2. 1. 225338 0.000228 32315 0.001929 6883.61 0.011100 1802.14 0.05 543.063 0.17010 187.549 0.369 73.2133 0.4033 30.3718 0.1445 0 1 6 8. 1. 554.042 -0.0059 0.0085 132.525 -0.0683 0.0603 43.6801 -0.1245 0.2124 17.2243 0.2532 0.3902 7.2248 0.6261 0.4097 2.4117 0.282 0.2181 0 1 4 8. 1. 24.4975 0.0175 -0.0207 11.4772 -0.2277 -0.0653 4.4653 -0.7946 0.1919 1.8904 1.0107 1.3778 0 1 1 2. 1. 0.790008359901 1. 1. 0 1 1 0. 1. 0.35160337936 1. 1. 0 3 3 2. 1. 8.89621398666 0.163566701992 2.76266406164 0.444392907716 1.0600606657 0.505403203892 0 3 1 0. 1. 0.858484740501 1. 0 3 1 0. 1 0.486945513149 1. 0 4 1 0. 1 0.633249434959 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)
22 12 0 0 8 2. 1. 211575.69025 .23318151011E-03 31714.945058 .18079690851E-02 7217.5476543 .93984311352E-02 2042.9394247 .38156853618E-01 665.12896208 .12374757197 238.74942264 .29208551143 92.508691001 .41226800855 36.403919209 .21090534061 0 0 4 2. 1. 232.72624607 -.24920140738E-01 71.791209711 -.11746490087 11.158534615 .56503342318 4.6548135416 .56211101812 0 0 2 2. 1. 6.8034629174 -.23011425503 1.1201076403 .72103186735 0 0 1 2. 1. .48080118839 1.0000000000 0 0 1 0. 1. .15 1.0000000000 0 2 6 6. 1. 1063.1474732 .24690839320E-02 251.56507061 .19773345523E-01 80.408554854 .90987976672E-01 29.768193269 .25559900413 11.736830556 .40489386764 4.7142375230 .23693402558 0 2 3 6. 1. 17.796803704 -.27878639615E-01 2.4272698680 .55672914668 .96823445537 1.0055447350 0 2 1 0. 1. .37056694165 1.0000000000 0 3 4 2. 1. 37.713384723 .11513835092E-01 10.692931184 .67246343996E-01 3.6728446990 .21484207775 1.3588590303 .38890892779 0 3 1 0. 1. .49213295253 .43040835243 0 3 1 0. 1. .16330520653 .23253305465 0 4 1 0. 1. .562 1. For calculations with HF and hybrid functionals, it is strongly suggested to use: TOLINTEG 7 7 7 9 30 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
Several basis sets have been developed by Philippe Baranek for Ti in BaTiO3, GeTiO3, PbTiO3 and SnTiO3. They are grouped in a separate page: Ti_8-6411(31d)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)
22 11 0 0 6 2 1 42961.5121850 0.0039127635355 6450.97591690 0.0299698204890 1467.72109150 0.1483635270700 414.209973550 0.5134728532400 134.487158400 1.0335365483000 46.1222097960 0.7785423393000 0 0 3 2 1 89.4477625430 -0.2838540125900 10.2233460600 1.6772785333000 4.13537742710 1.2411928456000 0 0 3 2 1 6.78961814520 -0.0078399994518 1.11067306910 0.0254954930190 0.47565975578 0.0160611728920 0 0 1 2 1 0.31748035000 1.0000000000000 0 0 1 0 1 0.15000110000 1.0000000000000 0 2 5 6 1 522.036847820 0.0197541796420 122.686494890 0.1446067761900 38.5729036110 0.5466900416500 13.6721693190 1.0531647540000 5.01185293590 0.6911121336300 0 2 3 6 1 2.41319282820 0.7580343713600 0.93252270050 1.3036241399000 0.35429058390 0.5363865330000 0 2 1 0 1 0.25003159000 1.0000000000000 0 3 4 2 1 23.4651259570 0.0265363801150 6.33325938320 0.1379645396300 2.07664899460 0.3531264422800 0.69027361954 0.4864712416600 0 3 1 0 1 0.18915399000 1.0000000000000 0 4 1 0 1 0.56200000000 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
22 14 0 0 8 2.0 1.0 211575.690250 0.00023318151011 31714.9450580 0.00180796908510 7217.54765430 0.00939843113520 2042.93942470 0.03815685361800 665.128962080 0.12374757197000 238.749422640 0.29208551143000 92.5086910010 0.41226800855000 36.4039192090 0.21090534061000 0 0 4 2.0 1.0 232.726246070 -0.02492014073800 71.7912097110 -0.11746490087000 11.1585346150 0.56503342318000 4.65481354160 0.56211101812000 0 0 2 2.0 1.0 6.80346291740 -0.23011425503000 1.12010764030 0.72103186735000 0 0 1 2.0 1.0 0.94504592000 1.00000000000000 0 0 1 0.0 1.0 0.43463883000 1.00000000000000 0 0 1 0.0 1.0 0.13154627700 1.00000000000000 0 2 6 6.0 1.0 1063.14747320 0.00246908393200 251.565070610 0.01977334552300 80.4085548540 0.09098797667200 29.7681932690 0.25559900413000 11.7368305560 0.40489386764000 4.71423752300 0.23693402558000 0 2 3 6.0 1.0 17.7968037040 -0.02787863961500 2.42726986800 0.55672914668000 0.96823445537 1.00554473500000 0 2 1 0.0 1 0.83304386000 1.00000000000000 0 2 1 0.0 1.0 0.37056694000 1.00000000000000 0 3 4 2.0 1.0 37.7133847230 0.01151383509200 10.6929311840 0.06724634399600 3.67284469900 0.21484207775000 1.35885903030 0.38890892779000 0 3 1 0.0 1.0 0.86367514000 1.00000000000000 0 3 1 0.0 1.0 0.33183757000 1.00000000000000 0 4 1 0.0 1.0 0.56200000000 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