Aluminium Basis-Sets:
13 5 0 0 8 2. 1. 70510.0 0.000226 10080.0 0.0019 2131.0 0.0110 547.5 0.0509 163.1 0.1697 54.48 0.3688 19.05 0.3546 5.402 0.0443 0 1 5 8. 1. 139.6 -0.01120 0.0089 32.53 -0.1136 0.0606 10.23 -0.0711 0.1974 3.810 0.5269 0.3186 1.517 0.7675 0.2995 0 1 1 3. 1. 0.59 1. 1. 0 1 1 0. 1. 0.35 1. 1. 0 3 1 0. 1. 0.51 1. M. Catti, G. Valerio, R. Dovesi and M. Causa', ``Quantum-mechanical calculations of the solid-state equilibrium MgO + alpha-Al2O3 MgAl2O4 (spinel) versus pressure'', Phys. Rev. B 49, 14179-14187 (1994).
13 5 0 0 8 2.0 1. 70510.0 0.000226 10080.0 0.0019 2131.0 0.0110 547.5 0.0509 163.1 0.1697 54.48 0.3688 19.05 0.3546 5.402 0.0443 0 1 6 8.0 1.0 239.668000 -0.292619000E-02 0.460285000E-02 57.4419000 -0.374080000E-01 0.331990000E-01 18.2859000 -0.114487000 0.136282000 6.59914000 0.115635000 0.330476000 2.49049000 0.612595000 0.449146000 0.944540000 0.393799000 0.265704000 0 1 2 3.0 1.0 1.27790000 -0.227606000 -0.175130000E-01 0.397590000 0.144583000E-02 0.244533000 0 1 1 0.0 1.0 0.160095 1.0 1.0 0 3 1 0.0 1.0 0.60 1.0 Montanari B., Civalleri B., Zicovich-Wilson C.M., Dovesi R., "Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of corundum (alpha-Al2O3)", Int. J. Quantum Chem. 106, 1703-1714 (2006). also used in: Demichelis R., Noel Y., Civalleri B., Roetti C., Ferrero M.,Dovesi R., "The vibrational spectrum of alpha-AlOOH diaspore: an ab initio study with the CRYSTAL code", J. Phys. Chem. B 111, 9337-9346 (2007).
213 3 DURAND 0 1 2 3.0 0.0 0.815343 -0.307155 -0.074279 0.221894 0.583305 0.444160 0 1 1 0.0 0.0 0.12 1.0 1.0 0 3 1 0.0 0.0 0.35 1. 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).
13 10 0 0 7 2.0 1.0 37792.5507720 0.00057047888709 5668.06821650 0.00440930165380 1289.85828410 0.02263096741100 364.865960280 0.08802564429500 118.576315150 0.25223701612000 42.0248676050 0.45960547169000 15.4995016290 0.33277886014000 0 0 3 2.0 1.0 75.2080265980 0.01925056019000 23.0314089720 0.08790674395200 3.63487976490 -0.34246704535000 0 0 2 2.0 1.0 1.60650499570 1.51062660580000 0.76103394581 0.58071016470000 0 0 1 0.0 1.0 0.69881874000 1.00000000000000 0 0 1 0.0 1.0 0.34940937000 1.00000000000000 0 2 5 6.0 1.0 452.523031920 0.00231108124660 107.081950490 0.01856864182300 34.1310212550 0.08721623703500 12.5870374280 0.26902101523000 4.98119197040 0.52128324272000 0 2 1 1.0 1.0 1.93791887000 1.00000000000000 0 2 1 0.0 1.0 0.72047185000 1.00000000000000 0 2 1 0.0 1.0 0.18328583000 1.00000000000000 0 3 1 0.0 1.0 0.57798580000 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
13 13
0 0 6 2. 1.
54866.4890 0.839000000E-03
8211.76650 0.652700000E-02
1866.17610 0.336660000E-01
531.129340 0.132902000
175.117970 0.401266000
64.0055000 0.531338000
0 0 3 2. 1.
64.0055000 0.202305000
25.2925070 0.624790000
10.5349100 0.227439000
0 0 1 2. 1.
3.20671100 1.00000000
0 0 1 0. 1.
1.15255500 1.00000000
0 0 1 0. 1.
0.70000000 1.00000000
0 0 1 0. 1.
0.35000000 1.00000000
0 0 1 0. 1.
0.176678000 1.00000000
0 2 4 6. 1.
259.283620 0.944800000E-02
61.0768700 0.709740000E-01
19.3032370 0.295636000
7.01088200 0.728219000
0 2 2 1. 1.
2.67386500 0.644467000
1.03659600 0.417413000
0 2 1 0. 1.
0.700000000 1.00000000
0 2 1 0. 1.
0.316819000 1.00000000
0 2 1 0. 1.
0.150 1.00000000
0 3 1 0. 1.
0.6000000 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
13 9
0 0 8 2. 1.
70510.0 0.000226
10080.0 0.0019
2131.0 0.0110
547.5 0.0509
163.1 0.1697
54.48 0.3688
19.05 0.3546
5.402 0.0443
0 0 5 2. 1.
99.427629759 -0.022806337
31.992711922 -0.107538865
16.732194889 -0.099353920
4.448950339 0.330838734
2.529192330 0.7675
0 0 1 2. 1.
1.130551553 1.
0 0 1 0. 1.
0.319813745 1.
0 2 5 6. 1.
318.905506779 0.002074024
74.986149910 0.016259021
23.991019689 0.069159627
8.774308832 0.188058111
3.371408391 0.2995
0 2 1 1. 1.
1.308962835 1.
0 2 1 0. 1.
0.449273507 1.
0 3 1 0. 1.
2.329027007 1.
0 3 1 0. 1.
0.480048498 1.
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
13 8 0 0 5 2 1 5887.5727030 0.0013483347987 885.61225996 0.0100715768090 201.13604899 0.0451324540560 56.284974674 0.1146126804300 17.229551243 0.1015960894300 0 0 3 2 1 29.340249922 0.0693474542080 3.0439630420 -0.4252811767900 1.1285539518 -0.4144983221000 0 0 1 2 1 0.7834298000 1.0000000000000 0 0 1 0 1 0.1440019200 1.0000000000000 0 2 5 6 1 145.11918809 0.0063963373134 33.717894833 0.0441893599650 10.369863083 0.1558157599300 3.5135616036 0.2863528695100 1.1980050273 0.2292142324800 0 2 1 1 1 0.3200672400 1.0000000000000 0 2 1 0 1 0.1500336200 1.0000000000000 0 3 1 0 1 0.1530089300 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
13 10 0 0 7 2.0 1.0 37792.5507720 0.00057047888709 5668.06821650 0.00440930165380 1289.85828410 0.02263096741100 364.865960280 0.08802564429500 118.576315150 0.25223701612000 42.0248676050 0.45960547169000 15.4995016290 0.33277886014000 0 0 3 2.0 1.0 75.2080265980 0.01925056019000 23.0314089720 0.08790674395200 3.63487976490 -0.34246704535000 0 0 2 2.0 1.0 1.95000627000 1.01062661000000 0.96103395000 0.38071016000000 0 0 1 0.0 1.0 0.39881874000 1.00000000000000 0 0 1 0.0 1.0 0.14940937000 1.00000000000000 0 2 5 6.0 1.0 452.523031920 0.00231108124660 107.081950490 0.01856864182300 34.1310212550 0.08721623703500 12.5870374280 0.26902101523000 4.98119197040 0.52128324272000 0 2 1 1.0 1.0 1.93791887000 1.00000000000000 0 2 1 0.0 1.0 0.72047185000 1.00000000000000 0 2 1 0.0 1.0 0.18328583000 1.00000000000000 0 3 1 0.0 1.0 0.57798580000 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