Iron Basis-Sets:
26 7 0 0 8 2.0 1.0 315379.0 0.000227 45690.0 0.0019 9677.3 0.0111 2520.88 0.0501 759.746 0.1705 262.964 0.36924 102.801 0.4033 42.9733 0.1434 0 1 6 8.0 1.0 798.262 -0.0052 0.00850 191.162 -0.068 0.0608 63.6885 -0.1314 0.2114 25.3625 0.2517 0.3944 10.7338 0.6433 0.398 3.764 0.2825 0.2251 0 1 4 8.0 1.0 48.1434 0.0122 -0.0215 17.4579 -0.2278 -0.085 6.9972 -0.8801 0.201 3.0791 0.9755 1.3024 0 1 1 2.0 1.0 1.3137 1.0 1.0 0 1 1 0.0 1.0 0.5625 1.0 1.0 0 3 4 6.0 1.0 30.4821 0.0583 8.692 0.2591 3.1008 0.5162 1.1709 0.5656 0 3 1 0.0 1.0 0.4345 1.0 M. Catti, G. Valerio and R. Dovesi, ``Theoretical study of electronic, magnetic, and structural properties of alpha-Fe2O3 (hematite)'', Phys. Rev. B 51, 7441-7450 (1995).
26 7 0 0 8 2.0 1.0 316081.0 0.000227 45202.0 0.001929 9627.9 0.0111 2521.82 0.05 760.208 0.1705 262.994 0.3691 102.856 0.4034 42.9433 0.1434 0 1 6 8.0 1.0 797.99 -0.0052 0.00850 190.956 -0.0681 0.0609 63.6118 -0.1313 0.2116 25.3393 0.2522 0.3942 10.7282 0.642 0.3975 3.7566 0.2833 0.223 0 1 4 8.0 1.0 47.5075 0.012 -0.0217 17.3532 -0.2339 -0.083 6.9807 -0.8877 0.1988 3.0729 0.9954 1.2847 0 1 1 2.0 1.0 1.2936 1.0 1.0 0 1 1 0.0 1.0 0.5306 1.0 1.0 0 3 4 6.0 1.0 29.0112 0.0574 8.0431 0.2635 2.7087 0.5236 0.9412 0.5491 0 3 1 0.0 1.0 0.321 1.0 G. Valerio, M. Catti, R. Dovesi and R. Orlando, ``Ab initio study of antiferromagnetic rutile-type FeF2'', Phys. Rev. B 52, 2422-2427 (1995). I. de P.R. Moreira, R. Dovesi, C. Roetti, V.R. Saunders, R. Orlando, ``Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic UHF approach'', Phys. Rev. B 62, 7816-7823 (2000).
26 14 0 0 8 2.0 1.0 300784.84637 0.00022806273096 45088.970557 0.00176817887610 10262.516317 0.00919270834900 2905.2897293 0.03735549580700 946.11487137 0.12151108426000 339.87832894 0.28818881468000 131.94425588 0.41126612677000 52.111494077 0.21518583573000 0 0 4 2.0 1.0 329.48839267 -0.02474521647700 101.92332739 -0.11683089050000 16.240462745 0.55293621136000 6.8840675801 0.53601640182000 0 0 2 2.0 1.0 10.470693782 -0.22912708577000 1.7360039648 0.71159319984000 0 0 1 2.0 1.0 1.7565166800 1.00000000000000 0 0 1 0.0 1.0 0.77548354 1.00000000000000 0 0 1 0.0 1.0 0.1058918100 1.00000000000000 0 2 6 6.0 1.0 1585.3959970 0.00237939601790 375.38006499 0.01925315475500 120.31816501 0.09002183653600 44.788749031 0.25798172356000 17.829278584 0.41492649744000 7.2247153786 0.24207474784000 0 2 3 6.0 1.0 28.143219756 -0.02904175515200 3.8743241412 0.55312260343000 1.5410752281 0.96771136842000 0 2 1 0.0 1.0 0.9336590800 1.00000000000000 0 2 1 0.0 1.0 0.1999999900 1.00000000000000 0 3 4 6.0 1.0 61.996675034 0.01197197225500 17.873732552 0.07321013541000 6.2744782934 0.23103094314000 2.3552337175 0.39910706494000 0 3 1 0.0 1.0 0.8417158200 1.00000000000000 0 3 1 0.0 1.0 0.2611100300 1.00000000000000 0 4 1 0.0 1.0 1.5980000000 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
Fe_s86411p6411d411_Heifets_2013
26 12 0 0 8 2.0 1.0 247426.107576325 0.000223462 37388.805659747 0.001707313 8612.279724774 0.008675841 2490.787800844 0.033758713 834.282419309 0.102983778 307.956720142 0.232897148 120.882417227 0.308832364 48.774255639 0.1434 0 0 6 2.0 1.0 661.082392369 -0.007059230 207.109457972 -0.051348171 82.815105774 -0.116463540 19.494100213 0.367940255 10.020117796 0.567346987 5.141981075 0.2833 0 0 4 2.0 1.0 18.692807889 -0.042890358 9.991179787 -0.240201963 5.279361597 -0.118434645 2.189743020 0.749492 0 0 1 2.0 1.0 0.967950917 1.0 0 0 1 0.0 1.0 0.375028732 1.0 0 2 6 6.0 1.0 2098.775839870 0.000982813 497.131032535 0.008142913 160.762011138 0.039648290 60.148834634 0.126840243 24.412184500 0.246176245 10.294498117 0.223 0 2 4 6.0 1.0 30.508018434 -0.047286445 16.314519941 -0.006806632 4.300890220 0.244202790 4.105736201 0.620533 0 2 1 0.0 1.0 1.710097327 1.0 0 2 1 0.0 1.0 0.654329277 1.0 0 3 4 6.0 1.0 65.381348225 0.014174026 18.805996311 0.090953133 6.574799404 0.288138317 2.484330725 0.496742 0 3 1 0.0 1.0 0.902706516 1.0 0 3 1 0.0 1.0 0.272140153 1.0 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 E. Heifets, E. A. Kotomin, A. A. Bagaturyants, J. Maier, Thermodynamic stability of non-stoichiometric SrFeO3-delta : a hybrid DFT study Phys.Chem.Chem.Phys., 2019, 21, 3918-3931, DOI: 10.1039/C8CP07117A
Fe_ECP10MFD_s411p411d411_Heifets_2013
226 9 INPUT 16. 0 2 2 2 0 0 20.930000 253.749588 0 9.445000 37.922845 0 21.760000 161.036812 0 9.178000 27.651298 0 25.900000 -24.431276 0 8.835000 -1.434251 0 0 0 4 2.0 1.0 21.260689507 0.120957261 9.627214270 -0.494094979 4.879968886 -0.194538952 2.217082868 0.749492 0 0 1 2.0 1.0 1.007113554 1.0 0 0 1 0.0 1.0 0.404290735 1.0 0 2 4 6.0 1.0 52.094514549 0.005400563 12.935765586 -0.110322212 3.463906999 0.393569421 1.659594423 0.620533 0 2 1 0.0 1.0 0.780389923 1.0 0 2 1 0.0 1.0 0.344346105 1.0 0 3 4 6.0 1.0 50.875896367 0.017197143 16.437462399 0.107748857 6.062923129 0.309828055 2.349843474 0.496742 0 3 1 0.0 1.0 0.875470971 1.0 0 3 1 0.0 1.0 0.270016404 1.0 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 E. Heifets, E. A. Kotomin, A. A. Bagaturyants, J. Maier, Thermodynamic stability of non-stoichiometric SrFeO3-delta : a hybrid DFT study Phys.Chem.Chem.Phys., 2019, 21, 3918-3931, DOI: 10.1039/C8CP07117A
26 11 0 0 6 2 1 60923.640643 0.0014302254466 9147.8893982 0.0109587900380 2081.3505927 0.0543325542480 587.55977067 0.1888499500900 191.09043990 0.3825306994600 65.732730112 0.2930833598400 0 0 3 2 1 127.25891928 -0.1096456492500 14.830913010 0.6438763133200 6.0653307408 0.4547234732300 0 0 3 2 1 10.449943710 -0.2253963995200 1.7245228003 0.7216439815600 0.7177217733 0.4498549292200 0 0 1 2 1 0.5185142600 1.0000000000000 0 0 1 0 1 0.1411818500 1.0000000000000 0 2 5 6 1 773.43750995 0.0094325735144 182.15149714 0.0700296205750 57.547272758 0.2699365199600 20.614988935 0.5270001104700 7.6348557890 0.3428414802800 0 2 3 6 1 3.8719327990 0.3397440298800 1.4924724132 0.5684259400500 0.5606128496 0.2364936583900 0 2 1 0 1 0.4057599100 1.0000000000000 0 3 4 6 1 38.968133419 0.0278796643820 10.800067078 0.1485831998200 3.6136457999 0.3690547949600 1.2129967888 0.4774510088300 0 3 1 0 1 0.3292804600 1.0000000000000 0 4 1 0 1 1.5980000000 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
26 14 0 0 8 2.0 1.0 300784.84637 0.00022806273096 45088.970557 0.00176817887610 10262.516317 0.00919270834900 2905.2897293 0.03735549580700 946.11487137 0.12151108426000 339.87832894 0.28818881468000 131.94425588 0.41126612677000 52.111494077 0.21518583573000 0 0 4 2.0 1.0 329.48839267 -0.02474521647700 101.92332739 -0.11683089050000 16.240462745 0.55293621136000 6.8840675801 0.53601640182000 0 0 2 2.0 1.0 10.470693782 -0.22912708577000 1.7360039648 0.71159319984000 0 0 1 2.0 1.0 1.2565166800 1.00000000000000 0 0 1 0.0 1.0 0.57548354 1.00000000000000 0 0 1 0.0 1.0 0.1558918100 1.00000000000000 0 2 6 6.0 1.0 1585.3959970 0.00237939601790 375.38006499 0.01925315475500 120.31816501 0.09002183653600 44.788749031 0.25798172356000 17.829278584 0.41492649744000 7.2247153786 0.24207474784000 0 2 3 6.0 1.0 28.143219756 -0.02904175515200 3.8743241412 0.55312260343000 1.5410752281 0.96771136842000 0 2 1 0.0 1.0 0.6336590800 1.00000000000000 0 2 1 0.0 1.0 0.1999999900 1.00000000000000 0 3 4 6.0 1.0 61.996675034 0.01197197225500 17.873732552 0.07321013541000 6.2744782934 0.23103094314000 2.3552337175 0.39910706494000 0 3 1 0.0 1.0 0.8417158200 1.00000000000000 0 3 1 0.0 1.0 0.2611100300 1.00000000000000 0 4 1 0.0 1.0 1.1980000000 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
Fe_Mossbauer_small-BS_Desmarais_2021
26 16 0 0 8 2.0 1.0 247426.107576325 0.000223462 37388.805659747 0.001707313 8612.279724774. 0.008675841 2490.787800844 0.033758713 834.282419309 0.102983778 307.956720142 0.232897148 120.882417227 0.308832364 48.774255639 0.1434 0 0 6 2.0 1.0 661.082392369 -0.007059230 207.109457972 -0.051348171 82.815105774 -0.116463540 19.494100213 0.367940255 10.020117796 0.567346987 5.141981075 0.2833 0 0 4 2.0 1.0 18.692807889 -0.042890358 9.991179787 -0.240201963 5.279361597 -0.118434645 2.189743020 0.749492 0 1 1 2.0 1.0 4.4210000000 1.0 1.0 0 1 1 0.0 1.0 1.8170000000 1.0 1.0 0 1 1 0.0 1.0 0.7484000000 1.0 1.0 0 1 1 0.0 1.0 0.1500000000 1.0 1.0 0 2 6 6.0 1.0 2098.775839870 0.000982813 497.131032535 0.008142913 160.762011138 0.039648290 60.148834634 0.126840243 24.412184500 0.246176245 10.294498117 0.223 0 2 4 6.0 1.0 30.508018434 -0.047286445 16.314519941 -0.006806632 4.300890220 0.244202790 4.105736201 0.620533 0 3 4 6.0 1.0 65.381348225 0.014174026 18.805996311 0.090953133 6.574799404 0.288138317 2.484330725 0.496742 0 3 1 0.0 1.0 0.922300000 1.0 0 3 1 0.0 1.0 0.294000000 1.0 0 4 1 0.0 1.0 7.505595746 1.0 0 4 1 0.0 1.0 2.388061019 1.0 0 4 1 0.0 1.0 0.774272473 1.0 0 5 1 0. 1. 1.00 1.0 The basis set above has been specifically designed for computing the Mössbauer isomer shift of iron (calculated from a difference of electron densities at the position of nuclei) as described in: Jacques Desmarais, Wenli Bi, Jiyong Zhao, Michael Yu, Esen Alp, and John Tse. 57^Fe Mössbauer Isomer Shift of Pure Iron and Iron Oxides at High Pressure - an Experimental and Theoretical Study. J. Chem. Phys. 154, 214104, 2021. Note that the Mössbauer isomer shift can be very sensitive to the numerical tolerances of the calculation. Accurate results may only be obtained by studying its convergence w.r.t. the numerical tolerances. In previous calculations, the following parameters were used: TOLINTEG 12 12 12 20 50 NOBIPOLA TOLDEE 10
Fe_Mossbauer_large-BS_Desmarais_2021
26 29 0 0 1 0.0 1.0 3642122500.00000 1.0 0 0 1 0.0 1.0 375074535.917434 1.0 0 0 1 0.0 1.0 66616242.0788393 1.0 0 0 1 0.0 1.0 8952029.04676606 1.0 0 0 1 0.0 1.0 1524140.99437303 1.0 0 0 1 0.0 1.0 331678.868874916 1.0 0 0 1 2.0 1.0 85237.6514764104 1.0 0 0 1 2.0 1.0 24266.5000000000 1.0 0 0 1 2.0 1.0 7536.44000000000 1.0 0 0 1 2.0 1.0 2528.29000000000 1.0 0 0 1 0.0 1.0 910.117000000000 1.0 0 0 1 0.0 1. 350.928000000000 1.0 0 0 1 0.0 1.0 144.225000000000 1.0 0 0 1 0.0 1.0 61.7423000000000 1.0 0 0 1 0.0 1.0 22.0011000000000 1.0 0 0 1 0.0 1.0 10.1044000000000 1.0 0 1 1 0.0 1.0 4.56760000000000 1.0 1.0 0 1 1 0.0 1.0 1.73970000000000 1.0 1.0 0 1 1 0.0 1.0 0.68920000000000 1.0 1.0 0 1 1 0.0 1.0 0.15000000000000 1.0 1.0 0 2 6 6.0 1.0 2098.77583987 0.000982813 497.131032535 0.008142913 160.762011138 0.039648290 60.148834634 0.126840243 24.412184500 0.246176245 10.294498117 0.223 0 2 4 6.0 1.0 30.508018434 -0.047286445 16.314519941 -0.006806632 4.300890220 0.244202790 4.105736201 0.620533 0 3 4 6.0 1.0 65.381348225 0.014174026 18.805996311 0.090953133 6.574799404 0.288138317 2.484330725 0.496742 0 3 1 0.0 1.0 0.922300000 1.0 0 3 1 0.0 1.0 0.294000000 1.0 0 4 1 0.0 1.0 7.505595746 1.0 0 4 1 0.0 1.0 2.388061019 1.0 0 4 1 0.0 1.0 0.774272473 1.0 0 5 1 0. 1. 1.00 1. The basis set above has been specifically designed for computing the Mössbauer isomer shift of iron (calculated from a difference of electron densities at the position of nuclei) as described in: Jacques Desmarais, Wenli Bi, Jiyong Zhao, Michael Yu, Esen Alp, and John Tse. 57^Fe Mössbauer Isomer Shift of Pure Iron and Iron Oxides at High Pressure - an Experimental and Theoretical Study. J. Chem. Phys. 154, 214104, 2021. Note that the Mössbauer isomer shift can be very sensitive to the numerical tolerances of the calculation. Accurate results may only be obtained by studying its convergence w.r.t. the numerical tolerances. In previous calculations, the following parameters were used: TOLINTEG 12 12 12 20 50 NOBIPOLA TOLDEE 10