CARBON BASIS SETS FOR THE CRYSTAL PROGRAM ========================================= TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: carbon Author: unknown When: unknown Comments: Optimized in Be2C - good for C4- situations Use: Be2C TiC => C(3-) outer sp functions are 0.389, 0.139 6 4 0 0 7 2.0 1.0 5190.0 0.000950 720.0 0.008732 138.5 0.05294 38.24 0.1709 13.12 0.3597 5.083 0.4004 2.185 0.1571 0 1 3 4.0 1.0 13.20 -0.0306 0.01905 2.980 -0.1260 0.1040 0.916 0.1784 0.2393 0 1 1 0.0 1.0 0.350 1.0 1.0 0 1 1 0.0 1.0 0.126 1.0 1.0 Title: carbon "6-21G*" Author: Pople et al. (modified by M. Catti) When: 1980 Comment:outer sp exponent optimized in MgCO3 (and d added) Use: MgCO3 - Refs. 1,2 CaCO3 (3sp exponent 0.235) - Ref. 2 crystalline urea (3sp exponent 0.1959) - Ref. 3 Refs: (1) M. Catti et al., Phys. Rev. B, 47, 9189 (1993) (2) M. Catti et al., Phys. Chem Minerals, 20, 104 (1993) (3) R. Dovesi et al., J. Chem. Phys. 92, 7402 (1990) 6 4 0 0 6 2.0 1.0 3048.0 0.001826 456.4 0.01406 103.7 0.06876 29.23 0.2304 9.349 0.4685 3.189 0.3628 0 1 2 4.0 1.0 3.665 -0.3959 0.2365 0.7705 1.216 0.8606 0 1 1 0.0 1.0 0.26 1.0 1.0 0 3 1 0.0 1.0 0.8 1.0 Modification of the above, optimized in carbon diamond (MDT): 6 5 0 0 6 2.0 1.0 3048.0 0.001826 456.4 0.01406 103.7 0.06876 29.23 0.2304 9.349 0.4685 3.189 0.3628 0 1 1 4.0 1.0 4.0955 1.0 1.0 0 1 1 0.0 1.0 0.9173 1.0 1.0 0 1 1 0.0 1.0 0.2612 1.0 1.0 0 3 1 0.0 1.0 0.9312 1.0 Modification of the above optimized in carbon graphite (MDT) 6 6 0 0 6 2.0 1.0 3047.52490 0.0018347 457.369510 0.0140373 103.948690 0.0688426 29.2101550 0.2321844 9.28666300 0.4679413 3.16392700 0.3623120 0 1 1 4.0 1.0 8.4379430 1.0 1.0 0 1 1 0.0 1.0 1.88128850 1.0 1.0 0 1 1 0.0 1.0 0.58550980 1.0 1.0 0 1 1 0.0 1.0 0.1808 1.0 1.0 0 3 1 0.0 1.0 0.8325 1.0 Title: carbon [DURAND] Author: M. Causa When: 1991 Use: diamond SiC (2sp 0.18) comment: Bulk modulus (GPa) lattice parameter calc expt calc expt diamond 471 442 3.58 3.57 SiC 245 228 4.39 4.36 Ref: Phys. Rev. B, 43, 11937 (1991) 206 3 DURAND 0 1 2 4.0 1.0 2.927124 -0.146932 0.165474 0.659924 0.416847 0.487652 0 1 1 0.0 1.0 0.20 1.0 1.0 0 3 1 0.0 1.0 0.80 1.0 Title: C basis with Gaussian fit to norm-conserving Troullier-Martin LDA pseudopotential Author: M.D. Towler When: 1998 Comments: For use in quantum Monte Carlo calculations done off the back of CRYSTAL LDA calculation. Use: Diamond Refs: "Minimum principles and level splitting in quantum Monte Carlo excitation energies: application to diamond.", M.D. Towler et al., submitted to Phys. Rev. B. August 1999. 206 5 INPUT 4.0 0 12 12 12 0 1.56776776010343 -1371.91727736340 1 1.44570606924128 3363.14895071581 0 1.32424038936418 -2066.22451223242 -1 4.10675733275391 3322.85718706470 1 4.78097508392612 -3028.76964085573 0 6.70647023931178 930.251615708924 -1 6.73156002283767 12034.8608140241 1 8.14303476806266 -16319.9669604923 0 6.70640384292553 899.628216797308 -1 44.2927151836383 -98.8540355776395 1 8.87173566647668 15986.3647678200 0 18.2006543369661 240.344548532250 -1 1.74475116090586 668.546057480703 1 1.50784581997238 -563.095960884243 0 1.11822360276860 21.7171210297386 -1 2.67459268331030 1988.07542371761 1 2.14746786319627 -1334.38543145155 0 1.11677577773722 24.5955289370599 -1 7.31075471234719 -7708.12403904629 1 5.25415782736600 2990.86064122131 0 8.65454046473564 -19.8768215465895 -1 8.32065612452065 4364.81667937292 1 10.3577096245670 -1107.74134738456 0 26.3490657567672 -22.4355845713626 -1 4.01126262382248 -81.6311091664828 1 3.24986778154881 23.2964163506605 0 3.62960803503176 -3.82828732899800 -1 5.01552811273130 124.000796925185 1 6.72141826466496 -123.525300293992 0 50.3469162736468 2.79585359490757 -1 11.3870817425716 455.451833071914 1 15.5698399353685 -70.6119899749251 0 49.3708041334193 4.64522809476058 -1 336.612563355952 96.4887029642312 1 21.2143838551653 159.589415186628 0 534.269681932055 0.387263447033755 -1 0 1 1 4.0 1.0 4.2984 1.0 1.0 0 1 1 0.0 1.0 2.186 1.0 1.0 0 1 1 0.0 1.0 0.7995 1.0 1.0 0 1 1 0.0 1.0 0.2303 1.0 1.0 0 3 1 0.0 1.0 0.9262 1.0 Title: DURAND Author: Marie-Bernadette LEPETIT When: 1995 DURAND 0 0 2 0.0 1.0 2.382013 -0.242140 1.443065 0.185265 0 0 1 1.0 1.0 0.555847 1.0 0 0 1 0.0 1.0 0.278427 1.0 0 2 2 0.0 1.0 8.609570 0.043653 1.943550 0.209497 0 2 1 3.0 1.0 0.622798 1.0 0 2 1 0.0 1.0 0.252496 1.0