Manganese Basis-Sets:
25 7 0 0 8 2.0 1.0 292601.0 0.000227 42265.0 0.0019 8947.29 0.0111 2330.32 0.0501 702.047 0.1705 242.907 0.3691 94.955 0.4035 39.5777 0.1437 0 1 6 8.0 1.0 732.14 -0.0053 0.0086 175.551 -0.0673 0.0612 58.5093 -0.1293 0.2135 23.129 0.2535 0.4018 9.7536 0.6345 0.4012 3.4545 0.2714 0.2222 0 1 4 8.0 1.0 38.389 0.0157 -0.0311 15.4367 -0.2535 -0.0969 6.1781 -0.8648 0.2563 2.8235 0.9337 1.6552 0 1 1 2.0 1.0 1.2086 1.0 1.0 0 1 1 0.0 1.0 0.4986 1.0 1.0 0 3 4 5.0 1.0 22.5929 0.0708 6.1674 0.3044 2.0638 0.5469 0.7401 0.5102 0 3 1 0.0 1.0 0.249 1.0 M.D. Towler, N.L. Allan, N.M. Harrison, V.R. Saunders, W.C. Mackrodt and E. Aprà , ``An ab initio Hartree-Fock study of MnO and NiO'', Phys. Rev. B 50, 5041-5054 (1994).
25 5 HAYWSC 0 1 3 8.0 1.0 22.9512 -0.00189 0.02872 5.135427 -0.66108 0.24531 3.61422 0.42947 -0.52347 0 1 1 2.0 1.0 1.283 1.0 1.0 0 1 1 0.0 1.0 0.5058 1.0 1.0 0 3 4 5.0 1.0 35.3511 0.02748 9.6888 0.14835 3.2186 0.36932 1.09526 0.47933 0 3 1 0.0 1.0 0.3562 1.0 F. Freyria Fava, Laurea Thesis, (page 43) Turin (1995). Evarestov et al., Solid State Commun. 127, 367 (2003).
Mn_HAYWSC-411d311_heifets_2005
225 6 HAYWSC 0 1 4 8.0 1.0 25.100440311 0.003863304 -0.078245090 6.036366666 1.650662578 -1.121137468 5.034442141 1.383207452 1.304265194 2.474368184 -2.061527492 1.005702509 0 1 1 2.0 1.0 1.257944152 1.0 1.0 0 1 1 0.0 1.0 0.532206448 1.0 1.0 0 3 3 5.0 1.0 38.393807756 0.029422867 10.507717778 0.170133387 3.500853217 0.44 0 3 1 0.0 1.0 1.205610783 1.0 0 3 1 0.0 1.0 0.376642302 1.0 Comparative density-functional LCAO and plane-wave calculations of LaMnO3 surfaces R.A. Evarestov, E.A. Kotomin, Yu.A. Mastrikov, D. Gryaznov, E. Heifets, J. Maier PHYSICAL REVIEW B 72, 214411 (2005) Used also in: Bredow T, Jug K, Evarestov RA, "Electronic and magnetic structure of ScMnO3", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 243, R10-R12 (2006).
25 14 0 0 8 2.0 1.0 277185.00153 0.00022838385133 41550.769890 0.00177076503750 9455.9700152 0.00920772099940 2676.5206482 0.03741597182500 871.46687530 0.12164861426000 312.98306420 0.28824392499000 121.44454051 0.41041600847000 47.922598829 0.21372375145000 0 0 4 2.0 1.0 303.66723163 -0.02458992614000 93.881403187 -0.11602608038000 14.879421214 0.55112059677000 6.2865200745 0.53707560756000 0 0 2 2.0 1.0 9.4858591337 -0.22889262695000 1.5698706158 0.71196169587000 0 0 1 2.0 1.0 2.1881832800 1.00000000000000 0 0 1 0.0 1.0 0.6599294200 1.00000000000000 0 0 1 0.0 1.0 0.1011885900 1.00000000000000 0 2 6 6.0 1.0 1444.7978182 0.0023994136455 342.06551197 0.0193692868640 109.58400891 0.0902361089880 40.747988173 0.2574546785100 16.188626566 0.4127235195800 6.5484505964 0.2408770000700 0 2 3 6.0 1.0 25.357086437 -0.0287071740580 3.4830168782 0.5520810071200 1.3858800906 0.9722690137900 0 2 1 0.0 1.0 1.1854291400 1.0000000000000 0 2 1 0.0 1.0 0.5353715500 1.0000000000000 0 3 4 5.0 1.0 56.563189119 0.0115432452950 16.278734711 0.0702998459870 5.6964273914 0.2245077082100 2.1411147942 0.3970306543400 0 3 1 0.0 1.0 0.7529196500 1.0000000000000 0 3 1 0.0 1.0 0.2283584800 1.0000000000000 0 4 1 0.0 1.0 1.3260000000 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
25 11 0 0 6 2 1 56137.0090370 0.0014321304702 8429.20639430 0.0109725091620 1917.82772330 0.0543824687120 541.362301980 0.1888433512900 176.000691420 0.3819802505400 60.5004770100 0.2915677259600 0 0 3 2 1 117.172828820 -0.1093366132800 13.5969733680 0.6430503943100 5.54839963410 0.4584897058400 0 0 3 2 1 9.46628535300 -0.2253897725900 1.55950060700 0.7230775865700 0.65230205868 0.4530072153600 0 0 1 2 1 0.32978445000 1.0000000000000 0 0 1 0 1 0.14042718000 1.0000000000000 0 2 5 6 1 706.004975350 0.0095055518167 166.197288200 0.0703562711420 52.4520619060 0.2700555698200 18.7469328620 0.5257434460200 6.92829916220 0.3425403322300 0 2 3 6 1 3.47722049380 0.3399407373600 1.34069064490 0.5720383625400 0.50498803038 0.2384760583100 0 2 1 0 1 0.21289599000 1.0000000000000 0 3 4 5 1 35.4232649350 0.0269853041110 9.78142214510 0.1438345864800 3.26734887670 0.3641895837700 1.10264721890 0.4815267066100 0 3 1 0 1 0.32317618000 1.0000000000000 0 4 1 0 1 1.12600000000 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
25 14 0 0 8 2.0 1.0 277185.00153 0.00022838385133 41550.769890 0.00177076503750 9455.9700152 0.00920772099940 2676.5206482 0.03741597182500 871.46687530 0.12164861426000 312.98306420 0.28824392499000 121.44454051 0.41041600847000 47.922598829 0.21372375145000 0 0 4 2.0 1.0 303.66723163 -0.02458992614000 93.881403187 -0.11602608038000 14.879421214 0.55112059677000 6.2865200745 0.53707560756000 0 0 2 2.0 1.0 9.4858591337 -0.22889262695000 1.5698706158 0.71196169587000 0 0 1 2.0 1.0 1.3881832800 1.00000000000000 0 0 1 0.0 1.0 0.6599294200 1.00000000000000 0 0 1 0.0 1.0 0.1211885900 1.00000000000000 0 2 6 6.0 1.0 1444.7978182 0.0023994136455 342.06551197 0.0193692868640 109.58400891 0.0902361089880 40.747988173 0.2574546785100 16.188626566 0.4127235195800 6.5484505964 0.2408770000700 0 2 3 6.0 1.0 25.357086437 -0.0287071740580 3.4830168782 0.5520810071200 1.3858800906 0.9722690137900 0 2 1 0.0 1.0 1.1854291400 1.0000000000000 0 2 1 0.0 1.0 0.5353715500 1.0000000000000 0 3 4 5.0 1.0 56.563189119 0.0115432452950 16.278734711 0.0702998459870 5.6964273914 0.2245077082100 2.1411147942 0.3970306543400 0 3 1 0.0 1.0 0.7529196500 1.0000000000000 0 3 1 0.0 1.0 0.2283584800 1.0000000000000 0 4 1 0.0 1.0 1.3260000000 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