MAGNESIUM BASIS SETS FOR THE CRYSTAL PROGRAM ============================================ TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: magnesium (A) Author: N.M. Harrison When: 1992 Comments: Full reoptimization in MgO of magnesium (B) basis MgO energies using the three basis sets in this file: this set : -274.6760345842 8-511G (B): -274.6747731293 8-61G : -274.6740060488 Use: MgO (add d 0.65 for greater accuracy) - Ref. 1, 2 MgCl2 outer sp(0.65, 0.11) add d(0.40) (Mg +1) - Ref. 3, 4 NiO/MgO - Ref. 5 MnO/MgO - Ref. 5 Refs: (1) Ab initio determination of the bulk properties of MgO, M.I. McCarthy and N.M. Harrison, Phys. Rev. B 49, 8574 (1994). (2) Ab initio study of the surface and interfacial properties of a layered MgO-NiO film, M.D. Towler et al. Phys. Rev. B. 52, 5375 (1995). (3) The structural properties of beta-MgCl2: an ab initio study, N.M. Harrison and V.R. Saunders, J. Phys. Cond. Matter 4, 3873 (1992) (4) Correlation functional estimates of the dispersion interaction in semi-ionic compounds N.M. Harrison et al. J. Phys.: Cond. Mat., 4, L261 (1992) (5) M.D. Towler et al., J. Phys.:Cond. Matter, 7, 6231 (1995) 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 0.0 1.0 0.688 1.0 1.0 0 1 1 0.0 1.0 0.28 1.0 1.0 Title: magnesium (B) Author: obvious modification of magnesium (C) set below When: 1991 Comments: outer valence shells optimised in MgF2 (Mg2+) Use: MgF2 - Ref. 1 MgH2 - Ref. 2 MgS ( 4sp 3d B1 phase 0.295 0.450 B3 phase 0.180 0.450 ) - Ref. 3 MgO (d shell 0.65) - Ref. 4 MgAl2O4 (d shell 0.54) - Ref. 4 Refs: (1) Quantum mechanical HF-SCF study of the elastic constants and chemical bonding of MgF2 (sellaite) M. Catti et al., Phys. Rev. B 44, 3509 (1991) (2) An ab initio Hartree-Fock study of electronic and structural properties of MgH2 I. Baraille et al., Chem. Phys. 179, 39 (1994) (3) A. Lichanot et al., Solid State Commun. 90, 189 (1994) (4) M. Catti et al., Phys. Rev. B, 49, 14179 (1994) 12 3 0 0 8 2.0 1.0 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 5 8.0 1.0 156.795 -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 1 1 0.0 1.0 0.68 1.0 1.0 0 1 1 0.0 1.0 0.28 1.0 1.0 Title: Magnesium (C) basis set "8-61G" Author: M. Causa When: 1985 Comments: test case 11 MgO - low quality Use: MgO - Ref. 1 MgSiO3 - Ref 2, 3 Refs: (1) M. Causa et al., Phys. Rev. B 33, 1308 (1986) (2) P. D'Arco et al., Phys. Chem. Minerals, 20, 407 (1993) (3) R. Nada et al., Proc. R. Soc. Lond. A 436, 499 (1992) (4) C. Freyria-Fava et al., J.Phys.:Cond. Matter 5 4793 (1993) (5) R. Orlando et al., Chem. Phys. Lett 228, 225 (1994) 12 3 0 0 8 2.0 1.0 68371.875 0.0002226 9699.34009 0.0018982 2041.176786 0.0110451 529.862906 0.0500627 159.186 0.169123 54.6848 0.367031 21.2357 0.400410 8.74604 0.14987 0 1 6 8.0 1.0 156.795 -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 0.0 1.0 0.4 1.0 1.0 Title: DURAND "+ valence DZP" Author: Marie-Bernadette LEPETIT When: 1995 Use: Maybe not. 12 3 DURAND 0 0 3 0.0 1.0 4.342235 -0.013469 0.756995 -0.134665 0.10100 0.641995 0 0 1 2.0 1.0 0.07 1.0 0 2 1 0.0 1.0 0.095 1.0