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c_par.105.tbparam
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c_par.105.tbparam
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NN00001 (New style Overlap Parameters)
Carbon (C)
1 (One atom type in this file)
10.5 0.5 (RCUT and SCREENL for 1-1 interactions)
4 (Orbitals for atom 1)
12.01 (Atomic Weight of Atom 1)
2.0 2.0 0.0 (formal spd valence occupancy for atom 1)
.159901905594E+01 0 1 lambda (equation 7)
-.102789972814E+00 0 2 a_s (equation 9)
-.162604640052E+01 0 3 b_s (equation 9)
-.178884826119E+03 0 4 c_s (equation 9)
.451611342028E+04 0 5 d_s (equation 9)
.542619178314E+00 0 6 a_p (equation 9)
.273454062799E+01 0 7 b_p (equation 9)
-.671397098834E+02 0 8 c_p (equation 9)
.438528831452E+03 0 9 d_p (equation 9)
.100000000000E+02 1 10 a_t2g (equation 9)
.000000000000E+00 1 11 b_t2g (equation 9)
.000000000000E+00 1 12 c_t2g (equation 9)
.000000000000E+00 1 13 d_t2g (equation 9)
.100000000000E+02 1 14 a_eg (equation 9)
.000000000000E+00 1 15 b_eg (equation 9)
.000000000000E+00 1 16 c_eg (equation 9)
.000000000000E+00 1 17 d_eg (equation 9)
.740837449667E+02 0 18 e_{ss sigma} (equation 11) (Hamiltonian)
-.183225697598E+02 0 19 f_{ss sigma} (equation 11) (Hamiltonian)
-.125253007169E+02 0 20 fbar_{ss sigma} (equation 11) (Hamiltonian)
.141100521808E+01 0 78 g_{ss sigma} (equation 11) (Hamiltonian)
-.791729557666E+01 0 21 e_{sp sigma} (equation 11) (Hamiltonian)
.361635102410E+01 0 22 f_{sp sigma} (equation 11) (Hamiltonian)
.104167157135E+01 0 23 fbar_{sp sigma} (equation 11) (Hamiltonian)
.116878908431E+01 0 79 g_{sp sigma} (equation 11) (Hamiltonian)
-.570169338991E+01 0 24 e_{pp sigma} (equation 11) (Hamiltonian)
.104508948230E+01 0 25 f_{pp sigma} (equation 11) (Hamiltonian)
.150627315049E+01 0 26 fbar_{pp sigma} (equation 11) (Hamiltonian)
.113627440135E+01 0 80 g_{pp sigma} (equation 11) (Hamiltonian)
.249104111573E+02 0 27 e_{pp pi} (equation 11) (Hamiltonian)
-.506036525295E+01 0 28 f_{pp pi} (equation 11) (Hamiltonian)
-.368443868551E+01 0 29 fbar_{pp pi} (equation 11) (Hamiltonian)
.136548919302E+01 0 81 g_{pp pi} (equation 11) (Hamiltonian)
.000000000000E+00 1 30 e_{sd sigma} (equation 11) (Hamiltonian)
.000000000000E+00 1 31 f_{sd sigma} (equation 11) (Hamiltonian)
.000000000000E+00 1 32 fbar_{sd sigma} (equation 11) (Hamiltonian)
.107724718337E+01 1 82 g_{sd sigma} (equation 11) (Hamiltonian)
.000000000000E+00 1 33 e_{pd sigma} (equation 11) (Hamiltonian)
.000000000000E+00 1 34 f_{pd sigma} (equation 11) (Hamiltonian)
.000000000000E+00 1 35 fbar_{pd sigma} (equation 11) (Hamiltonian)
.903111837592E+00 1 83 g_{pd sigma} (equation 11) (Hamiltonian)
.000000000000E+00 1 36 e_{pd pi} (equation 11) (Hamiltonian)
.000000000000E+00 1 37 f_{pd pi} (equation 11) (Hamiltonian)
.000000000000E+00 1 38 fbar_{pd pi} (equation 11) (Hamiltonian)
.134518729940E+01 1 84 g_{pd pi} (equation 11) (Hamiltonian)
.000000000000E+00 1 39 e_{dd sigma} (equation 11) (Hamiltonian)
.000000000000E+00 1 40 f_{dd sigma} (equation 11) (Hamiltonian)
.000000000000E+00 1 41 fbar_{dd sigma} (equation 11) (Hamiltonian)
.133988412657E+01 1 85 g_{dd sigma} (equation 11) (Hamiltonian)
.000000000000E+00 1 42 e_{dd pi} (equation 11) (Hamiltonian)
.000000000000E+00 1 43 f_{dd pi} (equation 11) (Hamiltonian)
.000000000000E+00 1 44 fbar_{dd pi} (equation 11) (Hamiltonian)
.153977787963E+01 1 86 g_{dd pi} (equation 11) (Hamiltonian)
.000000000000E+00 1 45 e_{dd delta} (equation 11) (Hamiltonian)
.000000000000E+00 1 46 f_{dd delta} (equation 11) (Hamiltonian)
.000000000000E+00 1 47 fbar_{dd delta} (equation 11) (Hamiltonian)
.657861674090E+00 1 87 g_{dd delta} (equation 11) (Hamiltonian)
.181251498787E+00 0 48 e_{ss sigma} (equation 11) (Overlap)
.156010486948E+01 0 49 f_{ss sigma} (equation 11) (Overlap)
-.308751658739E+00 0 50 fbar_{ss sigma} (equation 11) (Overlap)
.113700564649E+01 0 88 g_{ss sigma} (equation 11) (Overlap)
.185250642463E+01 0 51 e_{sp sigma} (equation 11) (Overlap)
-.250183774417E+01 0 52 f_{sp sigma} (equation 11) (Overlap)
.178540723033E+00 0 53 fbar_{sp sigma} (equation 11) (Overlap)
.112900344616E+01 0 89 g_{sp sigma} (equation 11) (Overlap)
-.129666913067E+01 0 54 e_{pp sigma} (equation 11) (Overlap)
.282706600192E+00 0 55 f_{pp sigma} (equation 11) (Overlap)
-.222342355534E-01 0 56 fbar_{pp sigma} (equation 11) (Overlap)
.761776906882E+00 0 90 g_{pp sigma} (equation 11) (Overlap)
.740924069246E+00 0 57 e_{pp pi} (equation 11) (Overlap)
-.731026385567E-01 0 58 f_{pp pi} (equation 11) (Overlap)
.166940771958E-01 0 59 fbar_{pp pi} (equation 11) (Overlap)
.102148246334E+01 0 91 g_{pp pi} (equation 11) (Overlap)
.000000000000E+00 1 60 e_{sd sigma} (equation 11) (Overlap)
.000000000000E+00 1 61 f_{sd sigma} (equation 11) (Overlap)
.000000000000E+00 1 62 fbar_{sd sigma} (equation 11) (Overlap)
.154937449655E+01 1 92 g_{sd sigma} (equation 11) (Overlap)
.000000000000E+00 1 63 e_{pd sigma} (equation 11) (Overlap)
.000000000000E+00 1 64 f_{pd sigma} (equation 11) (Overlap)
.000000000000E+00 1 65 fbar_{pd sigma} (equation 11) (Overlap)
.109752021094E+01 1 93 g_{pd sigma} (equation 11) (Overlap)
.000000000000E+00 1 66 e_{pd pi} (equation 11) (Overlap)
.000000000000E+00 1 67 f_{pd pi} (equation 11) (Overlap)
.000000000000E+00 1 68 fbar_{pd pi} (equation 11) (Overlap)
.124614008585E+01 1 94 g_{pd pi} (equation 11) (Overlap)
.000000000000E+00 1 69 e_{dd sigma} (equation 11) (Overlap)
.000000000000E+00 1 70 f_{dd sigma} (equation 11) (Overlap)
.000000000000E+00 1 71 fbar_{dd sigma} (equation 11) (Overlap)
.114509843935E+01 1 95 g_{dd sigma} (equation 11) (Overlap)
.000000000000E+00 1 72 e_{dd pi} (equation 11) (Overlap)
.000000000000E+00 1 73 f_{dd pi} (equation 11) (Overlap)
.000000000000E+00 1 74 fbar_{dd pi} (equation 11) (Overlap)
.171566970149E+01 1 96 g_{dd pi} (equation 11) (Overlap)
.000000000000E+00 1 75 e_{dd delta} (equation 11) (Overlap)
.000000000000E+00 1 76 f_{dd delta} (equation 11) (Overlap)
.000000000000E+00 1 77 fbar_{dd delta} (equation 11) (Overlap)
.174013848782E+01 1 97 g_{dd delta} (equation 11) (Overlap)