OXYGEN BASIS SETS FOR THE CRYSTAL PROGRAM ========================================= TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: Oxygen "8-411G" Author: unknown When: unknown Comment: optimised in MgO - good for O2- situations. Use: MgO (for high quality, add d=0.65) - Refs. 5,6,7,8 MgO (alternative 3sp 0.479 4sp 0.195 d 0.45) - Ref. 9 CaO 3sp, 4sp(0.498, 0.169) Li2O (0.45, 0.15) - Ref. 1 Na2O (0.46, 0.14) - Ref. 1 K2O (0.47, 0.13) - Ref. 1 CaCuO2[F] (0.48, 0.16) - Ref. 2 NiO[AF,F] (0.4764, 0.1802) - Ref. 3, 6 NiO/MgO (0.4764, 0.1802) - Ref. 11, 12 Li-doped NiO (0.4764, 0.1802) - Ref. 13 MnO[F] (0.4763, 0.176) - Ref. 3 MnO/MgO (0.4764, 0.1802) - Ref. 11, 12 SrO (0.533, 0.1891, d 0.3) Sr[HAYWSC]31D3 BaO (0.4825, 0.1524, d 0.3) Ba[HAYWSC]311D3 TiO2 (0.4447, 0.1814) VO (0.4617, 0.1735) - Ref. 4 VO2 (0.48, 0.18) - Ref. 2 Al2O3 (0.479 0.2 d 0.57) - Ref. 9 MgAl2O4 (0.479 0.206 d 0.47) - Ref. 9 Cr2O3 (0.479 0.221 d 0.371) - Ref. 10 Refs: (1) R. Dovesi et al., Chem. Phys. 156, 11 (1991) (2) N.M. Harrison, unpublished work. (3) M.D. Towler et al., Phys. Rev. B 50, 5041 (1994). (4) W.C. Mackrodt et al. Phil. Mag. A 68, 653 (1993) (5) M.I. McCarthy and N.M. Harrison, Phys. Rev. B 49, 8574 (1994). (6) M.D. Towler et al. Phys. Rev. B. 52, 5375 (1995). (7) N.M. Harrison and V.R. Saunders,J. Phys.Cond.Mat. 4, 3873 (1992) (8) N.M. Harrison et al. J. Phys.: Cond. Mat., 4, L261 (1992) (9) M. Catti et al., Phys. Rev. B, 49, 14179 (1994) (10) M. Catti et al., J.Phys.Chem.Solids 57, p.1735 (1996) (11) K.D. Heath et al., J. Mater. Chem. 4, 825 (1994) (12) M.D. Towler et al., J. Phys.:Cond. Matter, 7, 6231 (1995) (13) W.C. Mackrodt et al., Chem. Phys. Lett. 250, p.66 (1996) 8 4 0 0 8 2.0 1.0 8020.0 0.00108 1338.0 0.00804 255.4 0.05324 69.22 0.1681 23.90 0.3581 9.264 0.3855 3.851 0.1468 1.212 0.0728 0 1 4 8.0 1.0 49.43 -0.00883 0.00958 10.47 -0.0915 0.0696 3.235 -0.0402 0.2065 1.217 0.379 0.347 0 1 1 0.0 1.0 0.5 1.0 1.0 0 1 1 0.0 1.0 0.191 1.0 1.0 Title: oxygen "8-51G" Author: R. Dovesi/M. Causa When: 1985 Comments: low quality optimized in MgO (Ref. 1) starting from original set developed for Li2O (Ref. 5) Use: MgO - Ref. 1 Li2O - Ref. 5 (split to 8-411G, then 3s = 0.536, 4p 0.186) Li2O surfaces (3sp=0.186) - Ref. 6 Be in MgO - Ref. 2 BeO - (split to 8-411; 3sp then 0.536, 4sp 0.23) Ref. 3 MgSiO3 (3sp exponent 0.244) - Ref. 4 Refs: (1) M. Causa et al., Phys. Rev. B 33, 1308 (1986) (2) C. Freyria-Fava et al., J.Phys.:Cond.Mat 5, 4793 (1993) (3) A. Lichanot et al., Chem. Phys. 164, 383 (1992) (4) R. Nada et al., Proc. R. Soc. Lond. A 436, 499 (1992) (5) R. Dovesi, Solid State Communications 54, 183 (1985) (6) A. Lichanot et al., J. Phys. Chem. Solids 52, 1155 (1991) 8 3 0 0 8 2.0 1.0 4000.0000 0.00144 1355.5800 0.00764 248.5450 0.05370 69.5339 0.16818 23.8868 0.36039 9.27593 0.38612 3.82034 0.14712 1.23514 0.07105 0 1 5 8.0 1.0 52.1878 -0.00873 0.00922 10.3293 -0.08979 0.07068 3.21034 -0.04079 0.20433 1.23514 0.37666 0.34958 0.536420 0.42248 0.27774 0 1 1 0.0 1.0 0.21 1.0 1.0 Title: oxygen [DURAND pseudo] Author: E. Apra When: 1992 Comments:optimised in NiO (0 -2) with Ni as [DURAND]11d(3)d(1) Use: NiO Refs: E. Apra, Ph.D. thesis, Univerity of Torino 208 2 DURAND 0 1 4 6. 1. 23.711274 0.016944 0.026384 6.226854 -0.161506 0.115073 2.108452 0.112376 0.298993 0.706472 0.669954 0.470880 0 1 1 0. 1. 0.2103 1.0 1.0 Title: oxygen "6-21G*" Author: Binkley Pople Hehre J Am Chem Soc 102 939-946 1980, ibid. 104 2797-2803 1982 When: ~1980 Use: crystalline urea - Ref 1 alpha-quartz, stishovite (3sp=0.36, d=0.65) - Ref 2 Ilmenite (MgSiO3) (3sp=0.35, d=0.8) - Ref 3 Ref: (1) R Dovesi et al., J. Chem. Phys. 92, 7402 (1990) (2) R Nada C Catlow R Dovesi C Pisani Phys Chem Min 17 353-362 1990 (3) R Nada C Catlow R Dovesi VR Saunders Proc. R. Soc. London. A 436 499-509 1992 exponent coefficients s p d 15 S 5.472E+03 1.832E-03 0.000E+00 0.000E+00 8.178E+02 1.410E-02 0.000E+00 0.000E+00 1.864E+02 6.863E-02 0.000E+00 0.000E+00 5.302E+01 2.294E-01 0.000E+00 0.000E+00 1.718E+01 4.664E-01 0.000E+00 0.000E+00 5.912E+00 3.642E-01 0.000E+00 0.000E+00 16- 19 SP 7.403E+00-4.045E-01 2.446E-01 0.000E+00 1.576E+00 1.222E+00 8.540E-01 0.000E+00 20- 23 SP 3.737E-01 1.000E+00 1.000E+00 0.000E+00 24- 28 D 8.000E-01 0.000E+00 0.000E+00 1.000E+00