/usr/share/cp2k/DFTB/uff_table is in cp2k-data 2.6.2-3.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 | # UFF Force field parameters, as published in
#
# [UFF1] A.K. Rappe, C.J. Casewit, K.S. Colwell, W.A. Goddard III, and
# W. M. Skiff, "UFF, a Full Periodic Table Force Field for Molecular
# Dynamics Simulations", J Am Chem Soc 114, 10024-10035 (1992).
#
# [UFF2] A.K. Rappe, W.A. Goddard III, "Charge Equilibration for Molecular
# Dynamics Simulations", J Phys Chem 95, 3358-3363 (1991).
#
# [UFF3] M. O'Keeffe and N.E. Brese, "Atom sizes and bond lengths in
# Molecules and Crystals", J Am Chem Soc 113, 3226-3229 (1991).
#
# [UFF4] S.L. Mayo, B.D. Olafson, W.A. Goddard III, "DREIDING: A Generic
# Force Field for Molecular Simulations", J Phys Chem 94, 8897-8909 (1990).
#
# [UFF5] C.J. Casewit, K.S. Colwell, A.K. Rappe, "Applications of a Universal
# Force Field to Main Group Compounds", J Am Chem Soc 114, 10046-10053
# (1992).
#
# Comments for this table and for the deMon implementation:
#
# Author: Serguei Patchkovskii, 2003
#
# Additional atom types, not present in UFF.
#
# If you feel like adding a new forcefield type, please keep in mind that the hybridization
# code is very important in the definition of torsional potentials, and should be assigned
# properly. The number of bonds (nc) is also used in the definition of torsional parameters,
# and should be assigned correctly.
#
# It is NOT NECESSARY to add a new forcefield type if you simply want to correct a
# wrong bond length - specifying a higher bond order in the connection matrix will
# shorten the bond, while lower bond order will make it longer. The rate of change
# in the bond length is about -13% per unit increase in bond order.
#
# N_3+4 is identical to N_3, except that it is 4-coordinated (rather than 3-coordinated).
# Unfortunately, there is no way of having a clean QM/MM implementation, while still allowing
# varying coordination numbers, as original UFF does.
#
#
# The UFF force field code uses "chemical" system
# of units. Distances are measured in Angstrom, angles in degrees,
# energies in kcal/mol, and charges in electron charges.
#
# valence nonbond
# -------- --------------
# ri phi xi di psi zmm vsp3 vsp2 chi nc
# Ang Deg Ang K/M Deg e K/M K/M
#
"H_ ",0.354,180.0 ,2.886,0.044,12.0 ,0.712,0.0 , 0.0 , 4.5280, 0
"H_b ",0.460,83.5 ,2.886,0.044,12.0 ,0.712,0.0 , 0.0 , 4.5280, 2
"He4+4",0.849,90.0 ,2.362,0.056,15.24 ,0.098,0.0 , 0.0 , 5.181 , 0
"Li ",1.336,180.0 ,2.451,0.025,12.0 ,1.026,0.0 , 2.0 , 3.006 , 0
"Be3+2",1.074,109.47,2.745,0.085,12.0 ,1.565,0.0 , 2.0 , 3.742 , 0
"B_3 ",0.838,109.47,4.083,0.180,12.052,1.755,0.0 , 2.0 , 4.076 , 3
"B_2 ",0.828,120.0 ,4.083,0.180,12.052,1.755,0.0 , 2.0 , 4.076 , 3
"C_3 ",0.757,109.47,3.851,0.105,12.73 ,1.912,2.119, 2.0 , 5.343 , 4
"C_R ",0.729,120.0 ,3.851,0.105,12.73 ,1.912,0.0 , 2.0 , 5.343 , 3
"C_2 ",0.732,120.0 ,3.851,0.105,12.73 ,1.912,0.0 , 2.0 , 5.343 , 3
"C_1 ",0.706,180.0 ,3.851,0.105,12.73 ,1.912,0.0 , 2.0 , 5.343 , 0
"N_3 ",0.700,106.7 ,3.660,0.069,13.407,2.544,0.450, 2.0 , 6.899 , 3
"N_R ",0.699,120.0 ,3.660,0.069,13.407,2.544,0.0 , 2.0 , 6.899 , 3
"N_2 ",0.685,111.2 ,3.660,0.069,13.407,2.544,0.0 , 2.0 , 6.899 , 2
"N_1 ",0.656,180.0 ,3.660,0.069,13.407,2.544,0.0 , 2.0 , 6.899 , 0
"O_3 ",0.658,104.51,3.500,0.060,14.085,2.300,0.018, 2.0 , 8.741 , 2
"O_3_z",0.528,145.45,3.500,0.060,14.085,2.300,0.018, 2.0 , 8.741 , 2
"O_R ",0.680,110.0 ,3.500,0.060,14.085,2.300,0.0 , 2.0 , 8.741 , 2
"O_2 ",0.634,120.0 ,3.500,0.060,14.085,2.300,0.0 , 2.0 , 8.741 , 1
"O_1 ",0.639,180.0 ,3.500,0.060,14.085,2.300,0.0 , 2.0 , 8.741 , 1
"F_ ",0.668,180.0 ,3.364,0.050,14.762,1.735,0.0 , 2.0 ,10.874 , 0
"Ne4+4",0.920,90.0 ,3.243,0.042,15.440,0.194,0.0 , 2.0 ,10.963 , 0
"Na ",1.539,180.0 ,2.983,0.030,12.0 ,1.081,0.0 , 1.25, 2.843 , 0
"Mg3+2",1.421,109.47,3.021,0.111,12.0 ,1.787,0.0 , 1.25, 3.241 , 0
"Al3 ",1.244,109.47,4.499,0.505,11.278,1.792,0.0 , 1.25, 3.044 , 0
"Si3 ",1.117,109.47,4.295,0.402,12.175,2.323,1.225, 1.25, 4.168 , 4
"P_3+3",1.101,93.8 ,4.147,0.305,13.072,2.863,2.400, 1.25, 5.463 , 3
"P_3+5",1.056,109.47,4.147,0.305,13.072,2.863,2.400, 1.25, 5.463 , 4
"P_3+q",1.056,109.47,4.147,0.305,13.072,2.863,2.400, 1.25, 5.463 , 4
"S_3+2",1.064,92.1 ,4.035,0.274,13.969,2.703,0.484, 1.25, 6.928 , 2
"S_3+4",1.049,103.20,4.035,0.274,13.969,2.703,0.484, 1.25, 6.928 , 4
"S_3+6",1.027,109.47,4.035,0.274,13.969,2.703,0.484, 1.25, 6.928 , 4
"S_R ",1.077,92.2 ,4.035,0.274,13.969,2.703,0.0 , 1.25, 6.928 , 2
"S_2 ",0.854,120.0 ,4.035,0.274,13.969,2.703,0.0 , 1.25, 6.928 , 2
"Cl ",1.044,180.0 ,3.947,0.227,14.866,2.348,0.0 , 1.25, 8.564 , 0
"Ar4+4",1.032,90.0 ,3.868,0.185,15.763,0.300,0.0 , 1.25, 7.984 , 0
"K_ ",1.953,180.0 ,3.812,0.035,12.0 ,1.165,0.0 , 0.7 , 2.421 , 0
"Ca6+2",1.761,90.0 ,3.399,0.238,12.0 ,2.141,0.0 , 0.7 , 2.714 , 0
"Sc3+3",1.513,109.47,3.295,0.019,12.0 ,2.595,0.0 , 0.0 , 3.333 , 0
"Ti3+4",1.412,109.47,3.175,0.017,12.0 ,2.659,0.0 , 0.0 , 3.682 , 0
"Ti6+4",1.412,90.0 ,3.175,0.017,12.0 ,2.659,0.0 , 0.0 , 3.682 , 0
"V_3+5",1.402,109.47,3.144,0.016,12.0 ,2.679,0.0 , 0.0 , 3.866 , 0
"Cr6+3",1.345,90.0 ,3.023,0.015,12.0 ,2.463,0.0 , 0.0 , 3.928 , 0
"Mn6+2",1.382,90.0 ,2.961,0.013,12.0 ,2.430,0.0 , 0.0 , 3.702 , 0
"Fe3+2",1.270,109.47,2.912,0.013,12.0 ,2.430,0.0 , 0.0 , 4.298 , 0
"Fe6+2",1.335,90.0 ,2.912,0.013,12.0 ,2.430,0.0 , 0.0 , 4.298 , 0
"Co6+3",1.241,90.0 ,2.872,0.014,12.0 ,2.430,0.0 , 0.0 , 4.411 , 0
"Ni4+2",1.164,90.0 ,2.834,0.015,12.0 ,2.430,0.0 , 0.0 , 4.479 , 0
"Cu3+1",1.302,109.47,3.495,0.005,12.0 ,1.756,0.0 , 0.0 , 4.456 , 0
"Zn3+2",1.193,109.47,2.763,0.124,12.0 ,1.308,0.0 , 0.0 , 3.907 , 0
"Ga3+3",1.260,109.47,4.383,0.415,11.0 ,1.821,0.0 , 0.7 , 4.253 , 0
"Ge3 ",1.197,109.47,4.280,0.379,12.0 ,2.789,0.701, 0.7 , 4.050 , 4
"As3+3",1.211,92.1 ,4.230,0.309,13.0 ,2.864,1.5 , 0.7 , 5.192 , 3
"Se3+2",1.190,90.6 ,4.205,0.291,14.0 ,2.764,0.335, 0.7 , 6.408 , 2
"Br ",1.192,180.0 ,4.189,0.251,15.0 ,2.519,0.0 , 0.7 , 7.790 , 0
"Kr4+4",1.147,90.0 , 4.141,0.220,16.0 ,0.452,0.0 , 0.7 , 7.466 , 0
"Rb ",2.260,180.0 ,4.114,0.040,12.0 ,1.592,0.0 , 0.2 , 2.331 , 0
"Sr6+2",2.052,90.0 ,3.641,0.235,12.0 ,2.449,0.0 , 0.2 , 2.636 , 0
"Y_3+3",1.698,109.47,3.345,0.072,12.0 ,3.257,0.0 , 0.0 , 3.080 , 0
"Zr3+4",1.564,109.47,3.124,0.069,12.0 ,3.667,0.0 , 0.0 , 3.278 , 0
"Nb3+5",1.473,109.47,3.165,0.059,12.0 ,3.618,0.0 , 0.0 , 3.804 , 0
"Mo6+6",1.467,90.0 ,3.052,0.056,12.0 ,3.400,0.0 , 0.0 , 5.080 , 0
"Mo3+6",1.484,109.47,3.052,0.056,12.0 ,3.400,0.0 , 0.0 , 5.080 , 0
"Tc6+5",1.322,90.0 ,2.998,0.048,12.0 ,3.400,0.0 , 0.0 , 4.456 , 0
"Ru6+2",1.478,90.0 ,2.963,0.056,12.0 ,3.400,0.0 , 0.0 , 5.181 , 0
"Rh6+3",1.332,90.0 ,2.929,0.053,12.0 ,3.508,0.0 , 0.0 , 5.387 , 0
"Pd4+2",1.338,90.0 ,2.899,0.048,12.0 ,3.210,0.0 , 0.0 , 5.181 , 0
"Ag1+1",1.386,180.0 ,3.148,0.036,12.0 ,1.956,0.0 , 0.0 , 4.526 , 0
"Cd3+2",1.403,109.0 ,2.848,0.228,12.0 ,1.650,0.0 , 0.0 , 3.992 , 0
"In3+3",1.459,109.47,4.463,0.599,11.0 ,2.070,0.0 , 0.2 , 4.187 , 0
"Sn3 ",1.398,109.47,4.392,0.567,12.0 ,2.961,0.199, 0.2 , 4.596 , 4
"Sb3+3",1.407,91.6 ,4.420,0.449,13.0 ,2.704,1.1 , 0.2 , 4.810 , 3
"Te3+2",1.386,90.25 ,4.470,0.398,14.0 ,2.882,0.3 , 0.2 , 4.932 , 2
"I_ ",1.382,180.0 ,4.500,0.339,15.0 ,2.650,0.0 , 0.2 , 6.822 , 0
"Xe4+4",1.267,90.0 ,4.404,0.332,12.0 ,0.556,0.0 , 0.2 , 6.260 , 0
"Cs ",2.570,180.0 ,4.517,0.045,12.0 ,1.573,0.0 , 0.1 , 2.183 , 0
"Ba6+2",2.277,90.0 ,3.703,0.364,12.0 ,2.727,0.0 , 0.1 , 2.545 , 0
"La3+3",1.943,109.47,3.522,0.017,12.0 ,3.300,0.0 , 0.0 , 2.876 , 0
"Ce6+3",1.841,90.0 ,3.556,0.013,12.0 ,3.300,0.0 , 0.0 , 2.909 , 0
"Pr6+3",1.823,90.0 ,3.606,0.010,12.0 ,3.300,0.0 , 0.0 , 2.926 , 0
"Nd6+3",1.816,90.0 ,3.575,0.010,12.0 ,3.300,0.0 , 0.0 , 2.942 , 0
"Pm6+3",1.801,90.0 ,3.547,0.009,12.0 ,3.300,0.0 , 0.0 , 2.976 , 0
"Sm6+3",1.780,90.0 ,3.520,0.008,12.0 ,3.300,0.0 , 0.0 , 2.993 , 0
"Eu6+3",1.771,90.0 ,3.493,0.008,12.0 ,3.300,0.0 , 0.0 , 3.028 , 0
"Gd6+3",1.735,90.0 ,3.368,0.009,12.0 ,3.300,0.0 , 0.0 , 3.045 , 0
"Tb6+3",1.732,90.0 ,3.451,0.007,12.0 ,3.300,0.0 , 0.0 , 3.063 , 0
"Dy6+3",1.710,90.0 ,3.428,0.007,12.0 ,3.300,0.0 , 0.0 , 3.080 , 0
"Ho6+3",1.696,90.0 ,3.409,0.007,12.0 ,3.416,0.0 , 0.0 , 3.098 , 0
"Er6+3",1.673,90.0 ,3.391,0.007,12.0 ,3.300,0.0 , 0.0 , 3.115 , 0
"Tm6+3",1.660,90.0 ,3.374,0.006,12.0 ,3.300,0.0 , 0.0 , 3.133 , 0
"Yb6+3",1.637,90.0 ,3.355,0.228,12.0 ,2.618,0.0 , 0.0 , 3.151 , 0
"Lu6+3",1.671,90.0 ,3.640,0.041,12.0 ,3.271,0.0 , 0.0 , 3.169 , 0
"Hf3+4",1.611,109.47,3.141,0.072,12.0 ,3.921,0.0 , 0.0 , 3.223 , 0
"Ta3+5",1.511,109.47,3.170,0.081,12.0 ,4.075,0.0 , 0.0 , 3.602 , 0
"W_6+6",1.392,90.0 ,3.069,0.067,12.0 ,3.700,0.0 , 0.0 , 5.597 , 0
"W_3+4",1.526,109.47,3.069,0.067,12.0 ,3.700,0.0 , 0.0 , 5.597 , 0
"W_3+6",1.380,109.47,3.069,0.067,12.0 ,3.700,0.0 , 0.0 , 5.597 , 0
"Re6+5",1.372,90.0 ,2.954,0.066,12.0 ,3.700,0.0 , 0.0 , 4.456 , 0
"Re3+7",1.314,109.47,2.954,0.066,12.0 ,3.700,0.0 , 0.0 , 4.456 , 0
"Os6+6",1.372,90.0 ,3.120,0.037,12.0 ,3.700,0.0 , 0.0 , 5.181 , 0
"Ir6+3",1.371,90.0 ,2.840,0.073,12.0 ,3.731,0.0 , 0.0 , 5.181 , 0
"Pt4+2",1.364,90.0 ,2.754,0.080,12.0 ,3.382,0.0 , 0.0 , 5.387 , 0
"Au4+3",1.262,90.0 ,3.293,0.039,12.0 ,2.625,0.0 , 0.0 , 6.090 , 0
"Hg1+2",1.340,180.0 ,2.705,0.385,12.0 ,1.750,0.0 , 0.0 , 4.690 , 0
"Tl3+3",1.518,120.0 ,4.347,0.680,11.0 ,2.068,0.0 , 0.1 , 3.845 , 0
"Pb3 ",1.459,109.0 ,4.297,0.663,12.0 ,2.846,0.1 , 0.1 , 5.518 , 4
"Bi3+3",1.512,90.0 ,4.370,0.518,13.0 ,2.470,1.0 , 0.1 , 4.738 , 3
"Po3+2",1.500,90.0 ,4.709,0.325,14.0 ,2.330,0.3 , 0.1 , 4.690 , 2
"At ",1.545,180.0 ,4.750,0.284,15.0 ,2.240,0.0 , 0.1 , 5.181 , 0
"Rn4+4",1.420,90.0 ,4.765,0.284,16.0 ,0.583,0.0 , 0.1 , 5.181 , 0
"Fr ",2.880,180.0 ,4.900,0.050,12.0 ,1.847,0.0 , 0.0 , 2.277 , 0
"Ra6+2",2.512,90.0 ,3.677,0.404,12.0 ,2.920,0.0 , 0.0 , 2.560 , 0
"Ac6+3",1.983,90.0 ,3.478,0.033,12.0 ,3.900,0.0 , 0.0 , 2.876 , 0
"Th6+4",1.721,90.0 ,3.396,0.026,12.0 ,4.202,0.0 , 0.0 , 3.223 , 0
"Pa6+4",1.711,90.0 ,3.424,0.022,12.0 ,3.900,0.0 , 0.0 , 3.602 , 0
"U_6+4",1.684,90.0 ,3.395,0.022,12.0 ,3.900,0.0 , 0.0 , 3.371 , 0
"Np6+4",1.666,90.0 ,3.424,0.019,12.0 ,3.900,0.0 , 0.0 , 3.333 , 0
"Pu6+4",1.657,90.0 ,3.424,0.016,12.0 ,3.900,0.0 , 0.0 , 3.187 , 0
"Am6+4",1.660,90.0 ,3.381,0.014,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0
"Cm6+3",1.801,90.0 ,3.326,0.013,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0
"Bk6+3",1.761,90.0 ,3.339,0.013,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0
"Cf6+3",1.750,90.0 ,3.313,0.013,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0
"Es6+3",1.724,90.0 ,3.299,0.012,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0
"Fm6+3",1.712,90.0 ,3.286,0.012,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0
"Md6+3",1.689,90.0 ,3.274,0.011,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0
"No6+3",1.679,90.0 ,3.248,0.011,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0
"Lw6+3",1.698,90.0 ,3.236,0.011,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0
"N_3+4",0.700,106.7 ,3.660,0.069,13.407,2.544,0.450, 2.0 , 6.899 , 4
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