Silicon Basis-Sets:
14 5 0 0 8 2.0 1.0 149866.0 0.0001215 22080.6 0.0009770 4817.5 0.0055181 1273.5 0.0252000 385.11 0.0926563 128.429 0.2608729 45.4475 0.4637538 16.2589 0.2952000 0 1 8 8.0 1.0 881.111 -0.0003 0.0006809 205.84 -0.0050 0.0059446 64.8552 -0.0368 0.0312000 23.9 -0.1079 0.1084000 10.001 0.0134 0.2378000 4.4722 0.3675 0.3560066 2.034 0.5685 0.3410000 0.9079 0.2065 0.1326000 0 1 3 4.0 1.0 2.6668 -0.0491 0.0465000 1.0780 -0.1167 -0.1005000 0.3682 0.2300 -1.0329000 0 1 1 0.0 1.0 0.193 1.0 1.0 0 3 1 0. 1. 0.610 1.0 Nada R, Nicholas JB, McCarthy MI, Hess AC, "Basis sets for ab initio periodic Hartree-Fock studies of zeolite/adsorbate interactions: He, Ne, and Ar in silica sodalite", International Journal of Quantum Chemistry 60, 809-820 (1996). B. Civalleri, P. Ugliengo, "First principles calculations of the adsorption of NH3 on a simple periodic model of the silica surface", J. Phys. Chem. B 104 (2000) 9491. M. Prencipe, Y. Noel, B. Civalleri, C. Roetti, R. Dovesi, "Quantum-mechanical calculation of the vibrational spectrum of beryl Al4Be6Si12O36", Phys. Chem. Minerals 33 (2006) 519-532.
14 5 2 0 6 2.0 1.0 2 1 6 8.0 1.0 2 1 2 4.0 1.0 0 1 1 0.0 1.0 0.13 1. 1. 0 3 1 0. 1. 0.5 1. B. Civalleri, C.M. Zicovich-Wilson, P. Ugliengo, V.R. Saunders, R. Dovesi, "A periodic ab initio study of the structure and relative stability of silica polymorphs", Chem. Phys. Lett. 292 (1998) 394. B. Civalleri, P. Ugliengo, "First principles calculations of the adsorption of NH3 on a simple periodic model of the silica surface", J. Phys. Chem. B 104 (2000) 9491. F.J. Torres, B. Civalleri, C. Pisani, P. Ugliengo. "An ab-initio quantum mechanical study of a microporous material as a candidate for hydrogen storage: acidic chabazite", J. Phys. Chem. B 110 (2006) 10467-10474.
14 6 0 0 8 2. 1.0 87645.8 0.000237 12851.8 0.00192 2786.28 0.0109 728.043 0.0496 219.516 0.1668 75.9006 0.363 29.4602 0.4051 11.9891 0.1504 0 1 6 8. 1.0 165.958 -0.00884 0.00909 39.3727 -0.0859 0.0601 12.7112 -0.0712 0.1952 4.7177 0.4147 0.3384 1.8482 0.6168 0.3006 0.7365 0.1154 0.0648 0 1 3 4. 1. 4.1752 -0.0199 -0.0087 1.4472 -0.1864 -0.00438 0.5023 0.0967 0.2207 0 1 1 0. 1. 0.322 1. 1. 0 1 1 0. 1. 0.13 1. 1. 0 3 1 0. 1. 0.6 1. F. Pascale, C. M. Zicovich-Wilson, R. Orlando, C. Roetti, P. Ugliengo, R. Dovesi, "Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code", J. Phys. Chem. B 109 (2005) 6146-6152. Y. Noel, M. Catti, P. D'Arco, R. Dovesi, "The vibrational frequencies of forsterite Mg2SiO4: an all-electron ab initio study with the CRYSTAL code", Phys. Chem. Minerals 33 (2006) 383-393.
14 5 0 0 6 2.0 1.0 1.612E+04 1.959E-03 0.000E+00 2.426E+03 1.493E-02 0.000E+00 5.539E+02 7.285E-02 0.000E+00 1.563E+02 2.461E-01 0.000E+00 5.007E+01 4.859E-01 0.000E+00 1.702E+01 3.250E-01 0.000E+00 0 1 6 8.0 1.0 2.927E+02 -2.781E-03 4.438E-03 6.987E+01 -3.571E-02 3.267E-02 2.234E+01 -1.150E-01 1.347E-01 8.150E+00 9.356E-02 3.287E-01 3.135E+00 6.030E-01 4.496E-01 1.225E+00 4.190E-01 2.614E-01 0 1 2 4.0 1.0 1.079E+00 -3.761E-01 6.710E-02 3.024E-01 1.252E+00 9.569E-01 0 1 1 0.0 1.0 1.7E-01 1.000E+00 1.000E+00 0 3 1 0.0 1.0 4.5E-01 1.000E+00 R. Nada, C.R.A. Catlow, R. Dovesi and C. Pisani, ``An Ab-Initio Hartree-Fock Study of alpha-Quartz and Stishovite'', Phys. and Chem. Minerals 17, 353-362 (1990).
14 6 0 0 6 2.0 1.0 1.612E+04 1.959E-03 0.000E+00 2.426E+03 1.493E-02 0.000E+00 5.539E+02 7.285E-02 0.000E+00 1.563E+02 2.461E-01 0.000E+00 5.007E+01 4.859E-01 0.000E+00 1.702E+01 3.250E-01 0.000E+00 0 1 5 8.0 1.0 2.927E+02 -2.781E-03 4.438E-03 6.987E+01 -3.571E-02 3.267E-02 2.234E+01 -1.150E-01 1.347E-01 8.150E+00 9.356E-02 3.287E-01 3.135E+00 6.030E-01 4.496E-01 0 1 1 4.0 1.0 1.220E+00 1.000E+00 1.000E+00 0 1 1 0.0 1.0 0.550E+00 1.000E+00 1.000E+00 0 1 1 0.0 1.0 0.270E+00 1.000E+00 1.000E+00 0 3 1 0.0 1.0 0.500E+00 1.000E+00 Ph. D'Arco, G. Sandrone, R. Dovesi, R. Orlando and V.R. Saunders, ``A quantum mechanical study of the perovskite structure type of MgSiO3'', Phys. Chem. Minerals 20, 407-414 (1993).
14 10 0 0 7 2.0 1.0 44773.358078 0.00055914765868 6717.1992104 0.00432060401890 1528.8960325 0.02218709646000 432.54746585 0.08648924911600 140.61505226 0.24939889716000 49.857636724 0.46017197366000 18.434974885 0.34250236575000 0 0 3 2.0 1.0 86.533886111 0.02130006300700 26.624606846 0.09467613931800 4.4953057159 -0.32616264859000 0 0 2 2.0 1.0 2.1035045710 1.39808038500000 1.0106094922 0.63865786699000 0 0 1 0.0 1.0 0.7422443800 1.00000000000000 0 0 1 0.0 1.0 0.2160762500 1.00000000000000 0 2 5 6.0 1.0 394.47503628 0.00262856939590 93.137683104 0.02055625774900 29.519608742 0.09207026280100 10.781663791 0.25565889739000 4.1626574778 0.42111707185000 0 2 1 2.0 1.0 1.4499318500 1.00000000000000 0 2 1 0.0 1.0 0.5949286700 1.00000000000000 0 2 1 0.0 1.0 0.1146786100 1.00000000000000 0 3 1 0.0 1.0 0.5074090300 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
14 7
0 0 8 2.0 1.0
149866.0 0.0001215
22080.6 0.0009770
4817.5 0.0055181
1273.5 0.0252
385.11 0.0926563
128.429 0.2608729
45.4475 0.4637538
16.2589 0.2952
0 1 8 8.0 1.0
881.111 -0.0003 0.0006809
205.840 -0.005 0.0059446
64.8552 -0.0368 0.0312
23.9 -0.1079 0.1084
10.001 0.0134 0.2387
4.4722 0.3675 0.3560066
2.034 0.5685 0.341
0.9079 0.2065 0.1326
0 1 1 4.0 1.0
3.7087 1.0 1.0
0 1 1 0.0 1.0
1.0537 1.0 1.0
0 1 1 0.0 1.0
0.3851 1.0 1.0
0 1 1 0.0 1.0
0.1271 1.0 1.0
0 3 1 0.0 1.0
0.4388 1.0 1.0
For calculations with HF and hybrid functionals,
it is strongly suggested to use:
TOLINTEG
7 7 7 9 30
A.R. Porter, M.D. Towler and R.J. Needs
Muonium as a hydrogen analogue in silicon and germanium;
quantum effects and hyperfine parameters", PRB 60, 13534 (1999)
Recently used:
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
SiC
Si_m-6-311G(d)_Heyd_2005_Heyd_2005
14 12
0 0 6 2. 1.
69379.2300 0.757000000E-03
10354.9400 0.593200000E-02
2333.87960 0.310880000E-01
657.142950 0.124967000
214.301130 0.386897000
77.6291680 0.554888000
0 0 3 2. 1.
77.6291680 0.177881000
30.6308070 0.627765000
12.8012950 0.247623000
0 0 1 2. 1.
3.92686600 1.00000000
0 0 1 0. 1.
1.45234300 1.00000000
0 0 1 0. 1.
0.256234000 1.00000000
0 0 1 0. 1.
0.120000000 1.00000000
0 2 4 6. 1.
335.483190 0.886600000E-02
78.9003660 0.682990000E-01
24.9881500 0.290958000
9.21971100 0.732117000
0 2 2 2. 1.
3.62114000 0.619879000
1.45131000 0.439148000
0 2 1 0. 1.
0.504977000 1.00000000
0 2 1 0. 1.
0.250000000 1.00000000
0 2 1 0. 1.
0.120000000 1.00000000
0 3 1 0. 1.
0.450000000 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
14 8 0 0 5 2 1 6903.7118686 0.0013373962995 1038.4346419 0.0099966546241 235.87581480 0.0449101651010 66.069385169 0.1146363854000 20.247945761 0.1028006385800 0 0 3 2 1 34.353481730 0.0708372850100 3.6370788192 -0.4302883625200 1.4002048599 -0.4138277496900 0 0 1 2 1 0.6071355100 1.0000000000000 0 0 1 0 1 0.1560972800 1.0000000000000 0 2 5 6 1 179.83907373 0.0061916656462 41.907258846 0.0433994319820 12.955294367 0.1563201935100 4.4383267393 0.2941999698200 1.5462247904 0.2353682381400 0 2 1 2 1 0.3738706200 1.0000000000000 0 2 1 0 1 0.1400744900 1.0000000000000 0 3 1 0 1 0.3500000000 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
14 10 0 0 7 2.0 1.0 44773.358078 0.00055914765868 6717.1992104 0.00432060401890 1528.8960325 0.02218709646000 432.54746585 0.08648924911600 140.61505226 0.24939889716000 49.857636724 0.46017197366000 18.434974885 0.34250236575000 0 0 3 2.0 1.0 86.533886111 0.02130006300700 26.624606846 0.09467613931800 4.4953057159 -0.32616264859000 0 0 2 2.0 1.0 2.1035045710 1.39808038500000 1.3106094922 0.63865786699000 0 0 1 0.0 1.0 0.5422443800 1.00000000000000 0 0 1 0.0 1.0 0.1460762500 1.00000000000000 0 2 5 6.0 1.0 394.47503628 0.00262856939590 93.137683104 0.02055625774900 29.519608742 0.09207026280100 10.781663791 0.25565889739000 4.1626574778 0.42111707185000 0 2 1 2.0 1.0 1.4499318500 1.00000000000000 0 2 1 0.0 1.0 0.4949286700 1.00000000000000 0 2 1 0.0 1.0 0.1346786100 1.00000000000000 0 3 1 0.0 1.0 0.3074090300 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