Magnesium Basis-Sets:
12 4 0 0 8 2.0 1.0 68370.0 0.0002226 9661.0 0.001901 2041.0 0.011042 529.6 0.05005 159.17 0.1690 54.71 0.36695 21.236 0.4008 8.791 0.1487 0 1 5 8.0 1.0 143.7 -0.00671 0.00807 31.27 -0.07927 0.06401 9.661 -0.08088 0.2092 3.726 0.2947 0.3460 1.598 0.5714 0.3731 0 1 1 2.0 1.0 0.688 1.0 1.0 0 1 1 0.0 1.0 0.28 1.0 1.0 M.I. McCarthy and N.M. Harrison, ``Ab Initio determination of the bulk properties of MgO.'', Phys. Rev. B 49, 8574-8582 (1994).
12 5 0 0 8 2.0 1.0 68370.0 0.0002226 9661.0 0.001901 2041.0 0.011042 529.6 0.05005 159.17 0.1690 54.71 0.36695 21.236 0.4008 8.791 0.1487 0 1 5 8.0 1.0 143.7 -0.00671 0.00807 31.27 -0.07927 0.06401 9.661 -0.08088 0.2092 3.726 0.2947 0.3460 1.598 0.5714 0.3731 0 1 1 2.0 1.0 0.688 1.0 1.0 0 1 1 0.0 1.0 0.28 1.0 1.0 0 3 1 0. 1. 0.500 1. L. Valenzano, Y. Noel, R. Orlando, C.M. Zicovich-Wilson, M. Ferrero, R. Dovesi, "Ab Initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite", Theor. Chem. Acc., DOI 10.1007/s00214-006-0213-2, 2006.
12 3 0 0 8 2. 1. 68371.875 0.0002226 9699.34009 0.0018982 2041.176786 0.0110451 529.862906 0.0500627 159.186000 0.169123 54.6848 0.367031 21.2357 0.400410 8.74604 0.14987 0 1 6 8. 1. 156.795 -0.00624 0.00772 31.0339 -0.07882 0.06427 9.6453 -0.07992 0.2104 3.7109 0.29063 0.34314 1.61164 0.57164 0.3735 0.64294 0.30664 0.23286 0 1 1 2. 1. 0.4 1. 1. M. Causa', R. Dovesi, C. Pisani and C. Roetti, ``Electronic structure and stability of different crystal phases of magnesium oxide'', Phys. Rev. B 33, 1308-1316 (1986).
12 9 0 0 7 2.0 1.0 31438.3495550 0.00060912311326 4715.51533540 0.00470661964650 1073.16292470 0.02413582065700 303.572387680 0.09362895983400 98.6262510420 0.26646742093000 34.9438084170 0.47890929917000 12.8597851990 0.33698490286000 0 0 3 2.0 1.0 64.8769130040 0.01918088930700 19.7255207770 0.09091370439200 2.89518043390 -0.39563756125000 0 0 2 2.0 1.0 1.19604547100 1.68276033730000 0.54329451156 0.52141091954000 0 0 1 0.0 1.0 1.34711883000 1.00000000000000 0 0 1 0.0 1.0 0.34506887000 1.00000000000000 0 2 5 6.0 1.0 179.871896120 0.00537995490180 42.1200693760 0.03931801409800 13.1205030320 0.15740129476000 4.62575036090 0.35919094128000 1.66952110160 0.45533379310000 0 2 1 0.0 1.0 0.56631001000 1.00000000000000 0 2 1 0.0 1.0 0.18813966000 1.00000000000000 0 3 1 0.0 1.0 0.69355357000 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
12 11
0 0 6 2. 1.
43866.5000 0.918000000E-03
6605.37000 0.704700000E-02
1513.26000 0.359410000E-01
432.317000 0.141461000
142.149000 0.426764000
51.3983000 0.497975000
0 0 3 2. 1.
51.3983000 0.251355000
19.9196000 0.618671000
8.02474000 0.188417000
0 0 1 2. 1.
2.50817000 1.00000000
0 0 1 0. 1.
0.871531000 1.00000000
0 0 1 0. 1.
0.250000000 1.00000000
0 0 1 0. 1.
0.140000000 1.00000000
0 2 4 6. 1.
193.854000 0.101880000E-01
45.4420000 0.753600000E-01
14.1864000 0.307419000
5.05751000 0.717575000
0 2 2 0. 1.
1.88861000 0.667339000
0.722652000 0.394649000
0 2 1 0. 1.
0.236417000 1.00000000
0 2 1 0. 1.
0.140000000 1.00000000
0 3 1 0. 1.
0.57500000 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
12 7 0 0 5 2 1 4953.8339196 -0.0057778967498 745.18044154 -0.0431247610820 169.21604972 -0.1926821698700 47.300672019 -0.4864143911600 14.461336973 -0.4255089407700 0 0 3 2 1 24.768174789 0.0879569699840 2.4940945349 -0.5516505812800 0.8780758453 -0.5344329483300 0 0 1 2 1 0.3450688700 1.0000000000000 0 0 1 0 1 0.1500539900 1.0000000000000 0 2 5 6 1 98.053010494 -0.0144805646010 22.586932277 -0.0954957507870 6.8391509842 -0.3078767265100 2.2332843818 -0.4993629288600 0.7160659939 -0.3150347621300 0 2 1 0 1 0.2469232300 1.0000000000000 0 3 1 0 1 0.4148382900 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
12 9 0 0 7 2.0 1.0 31438.3495550 0.00060912311326 4715.51533540 0.00470661964650 1073.16292470 0.02413582065700 303.572387680 0.09362895983400 98.6262510420 0.26646742093000 34.9438084170 0.47890929917000 12.8597851990 0.33698490286000 0 0 3 2.0 1.0 64.8769130040 0.01918088930700 19.7255207770 0.09091370439200 2.89518043390 -0.39563756125000 0 0 2 2.0 1.0 1.19604547100 1.68276033730000 0.54329451156 0.52141091954000 0 0 1 0.0 1.0 0.83471188300 1.00000000000000 0 0 1 0.0 1.0 0.14506887000 1.00000000000000 0 2 5 6.0 1.0 179.871896120 0.00537995490180 42.1200693760 0.03931801409800 13.1205030320 0.15740129476000 4.62575036090 0.35919094128000 1.66952110160 0.45533379310000 0 2 1 0.0 1.0 0.56631001000 1.00000000000000 0 2 1 0.0 1.0 0.18813966000 1.00000000000000 0 3 1 0.0 1.0 0.29355357000 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