Candidate_v1.7.0
        stable
      
      
      
| Rev | Line |   | 
|---|
| [0b990d] | 1 | basis: (
 | 
|---|
 | 2 |  hydrogen: "pc-0-aug": [
 | 
|---|
 | 3 |   (type: [am=s]
 | 
|---|
 | 4 |    {exp coef:0} = {
 | 
|---|
 | 5 |    0.43448e+01 0.79299e-01
 | 
|---|
 | 6 |    0.66049e+00 0.42422e+00
 | 
|---|
 | 7 |   })
 | 
|---|
 | 8 |   (type: [am=s]
 | 
|---|
 | 9 |    {exp coef:0} = {
 | 
|---|
 | 10 |    0.13669e+00 0.10000e+01
 | 
|---|
 | 11 |   })
 | 
|---|
 | 12 |   (type: [am=s]
 | 
|---|
 | 13 |    {exp coef:0} = {
 | 
|---|
 | 14 |    0.27174e-01 0.10000e+01
 | 
|---|
 | 15 |   })
 | 
|---|
 | 16 |  ]
 | 
|---|
 | 17 |  carbon: "pc-0-aug": [
 | 
|---|
 | 18 |   (type: [am=s]
 | 
|---|
 | 19 |    {exp coef:0} = {
 | 
|---|
 | 20 |    0.44651e+03 0.19777e-01
 | 
|---|
 | 21 |    0.67462e+02 0.14304e+00
 | 
|---|
 | 22 |    0.15067e+02 0.20390e+00
 | 
|---|
 | 23 |   })
 | 
|---|
 | 24 |   (type: [am=s]
 | 
|---|
 | 25 |    {exp coef:0} = {
 | 
|---|
 | 26 |    0.67462e+02 -0.80909e-02
 | 
|---|
 | 27 |    0.15067e+02 0.27790e+00
 | 
|---|
 | 28 |    0.39388e+01 0.58957e+00
 | 
|---|
 | 29 |   })
 | 
|---|
 | 30 |   (type: [am=s]
 | 
|---|
 | 31 |    {exp coef:0} = {
 | 
|---|
 | 32 |    0.29991e+00 0.10000e+01
 | 
|---|
 | 33 |   })
 | 
|---|
 | 34 |   (type: [am=p]
 | 
|---|
 | 35 |    {exp coef:0} = {
 | 
|---|
 | 36 |    0.43677e+01 0.11350e+00
 | 
|---|
 | 37 |    0.86982e+00 0.47074e+00
 | 
|---|
 | 38 |   })
 | 
|---|
 | 39 |   (type: [am=p]
 | 
|---|
 | 40 |    {exp coef:0} = {
 | 
|---|
 | 41 |    0.18893e+00 0.10000e+01
 | 
|---|
 | 42 |   })
 | 
|---|
 | 43 |   (type: [am=s]
 | 
|---|
 | 44 |    {exp coef:0} = {
 | 
|---|
 | 45 |    0.69748e-01 0.10000e+01
 | 
|---|
 | 46 |   })
 | 
|---|
 | 47 |   (type: [am=p]
 | 
|---|
 | 48 |    {exp coef:0} = {
 | 
|---|
 | 49 |    0.39361e-01 0.10000e+01
 | 
|---|
 | 50 |   })
 | 
|---|
 | 51 |  ]
 | 
|---|
 | 52 |  nitrogen: "pc-0-aug": [
 | 
|---|
 | 53 |   (type: [am=s]
 | 
|---|
 | 54 |    {exp coef:0} = {
 | 
|---|
 | 55 |    0.61585e+03 0.19588e-01
 | 
|---|
 | 56 |    0.93044e+02 0.14694e+00
 | 
|---|
 | 57 |    0.20848e+02 0.15565e+00
 | 
|---|
 | 58 |   })
 | 
|---|
 | 59 |   (type: [am=s]
 | 
|---|
 | 60 |    {exp coef:0} = {
 | 
|---|
 | 61 |    0.93044e+02 -0.12052e-01
 | 
|---|
 | 62 |    0.20848e+02 0.30201e+00
 | 
|---|
 | 63 |    0.54959e+01 0.54102e+00
 | 
|---|
 | 64 |   })
 | 
|---|
 | 65 |   (type: [am=s]
 | 
|---|
 | 66 |    {exp coef:0} = {
 | 
|---|
 | 67 |    0.42624e+00 0.10000e+01
 | 
|---|
 | 68 |   })
 | 
|---|
 | 69 |   (type: [am=p]
 | 
|---|
 | 70 |    {exp coef:0} = {
 | 
|---|
 | 71 |    0.62680e+01 0.12135e+00
 | 
|---|
 | 72 |    0.12690e+01 0.48013e+00
 | 
|---|
 | 73 |   })
 | 
|---|
 | 74 |   (type: [am=p]
 | 
|---|
 | 75 |    {exp coef:0} = {
 | 
|---|
 | 76 |    0.27390e+00 0.10000e+01
 | 
|---|
 | 77 |   })
 | 
|---|
 | 78 |   (type: [am=s]
 | 
|---|
 | 79 |    {exp coef:0} = {
 | 
|---|
 | 80 |    0.97986e-01 0.10000e+01
 | 
|---|
 | 81 |   })
 | 
|---|
 | 82 |   (type: [am=p]
 | 
|---|
 | 83 |    {exp coef:0} = {
 | 
|---|
 | 84 |    0.56709e-01 0.10000e+01
 | 
|---|
 | 85 |   })
 | 
|---|
 | 86 |  ]
 | 
|---|
 | 87 |  oxygen: "pc-0-aug": [
 | 
|---|
 | 88 |   (type: [am=s]
 | 
|---|
 | 89 |    {exp coef:0} = {
 | 
|---|
 | 90 |    0.81212e+03 0.19448e-01
 | 
|---|
 | 91 |    0.12269e+03 0.14795e+00
 | 
|---|
 | 92 |    0.27561e+02 0.13420e+00
 | 
|---|
 | 93 |   })
 | 
|---|
 | 94 |   (type: [am=s]
 | 
|---|
 | 95 |    {exp coef:0} = {
 | 
|---|
 | 96 |    0.12269e+03 -0.13358e-01
 | 
|---|
 | 97 |    0.27561e+02 0.31565e+00
 | 
|---|
 | 98 |    0.73173e+01 0.52789e+00
 | 
|---|
 | 99 |   })
 | 
|---|
 | 100 |   (type: [am=s]
 | 
|---|
 | 101 |    {exp coef:0} = {
 | 
|---|
 | 102 |    0.57924e+00 0.10000e+01
 | 
|---|
 | 103 |   })
 | 
|---|
 | 104 |   (type: [am=p]
 | 
|---|
 | 105 |    {exp coef:0} = {
 | 
|---|
 | 106 |    0.82178e+01 0.12882e+00
 | 
|---|
 | 107 |    0.16754e+01 0.48612e+00
 | 
|---|
 | 108 |   })
 | 
|---|
 | 109 |   (type: [am=p]
 | 
|---|
 | 110 |    {exp coef:0} = {
 | 
|---|
 | 111 |    0.35067e+00 0.10000e+01
 | 
|---|
 | 112 |   })
 | 
|---|
 | 113 |   (type: [am=s]
 | 
|---|
 | 114 |    {exp coef:0} = {
 | 
|---|
 | 115 |    0.13165e+00 0.10000e+01
 | 
|---|
 | 116 |   })
 | 
|---|
 | 117 |   (type: [am=p]
 | 
|---|
 | 118 |    {exp coef:0} = {
 | 
|---|
 | 119 |    0.70416e-01 0.10000e+01
 | 
|---|
 | 120 |   })
 | 
|---|
 | 121 |  ]
 | 
|---|
 | 122 |  fluorine: "pc-0-aug": [
 | 
|---|
 | 123 |   (type: [am=s]
 | 
|---|
 | 124 |    {exp coef:0} = {
 | 
|---|
 | 125 |    0.10351e+04 0.19350e-01
 | 
|---|
 | 126 |    0.15638e+03 0.14900e+00
 | 
|---|
 | 127 |    0.35196e+02 0.11613e+00
 | 
|---|
 | 128 |   })
 | 
|---|
 | 129 |   (type: [am=s]
 | 
|---|
 | 130 |    {exp coef:0} = {
 | 
|---|
 | 131 |    0.15638e+03 -0.14455e-01
 | 
|---|
 | 132 |    0.35196e+02 0.32585e+00
 | 
|---|
 | 133 |    0.93921e+01 0.51561e+00
 | 
|---|
 | 134 |   })
 | 
|---|
 | 135 |   (type: [am=s]
 | 
|---|
 | 136 |    {exp coef:0} = {
 | 
|---|
 | 137 |    0.75342e+00 0.10000e+01
 | 
|---|
 | 138 |   })
 | 
|---|
 | 139 |   (type: [am=p]
 | 
|---|
 | 140 |    {exp coef:0} = {
 | 
|---|
 | 141 |    0.10599e+02 0.13258e+00
 | 
|---|
 | 142 |    0.21733e+01 0.48902e+00
 | 
|---|
 | 143 |   })
 | 
|---|
 | 144 |   (type: [am=p]
 | 
|---|
 | 145 |    {exp coef:0} = {
 | 
|---|
 | 146 |    0.44871e+00 0.10000e+01
 | 
|---|
 | 147 |   })
 | 
|---|
 | 148 |   (type: [am=s]
 | 
|---|
 | 149 |    {exp coef:0} = {
 | 
|---|
 | 150 |    0.16931e+00 0.10000e+01
 | 
|---|
 | 151 |   })
 | 
|---|
 | 152 |   (type: [am=p]
 | 
|---|
 | 153 |    {exp coef:0} = {
 | 
|---|
 | 154 |    0.89029e-01 0.10000e+01
 | 
|---|
 | 155 |   })
 | 
|---|
 | 156 |  ]
 | 
|---|
 | 157 |  silicon: "pc-0-aug": [
 | 
|---|
 | 158 |   (type: [am=s]
 | 
|---|
 | 159 |    {exp coef:0} = {
 | 
|---|
 | 160 |    0.77430e+04 0.48825e-02
 | 
|---|
 | 161 |    0.11647e+04 0.36741e-01
 | 
|---|
 | 162 |    0.26482e+03 0.16695e+00
 | 
|---|
 | 163 |    0.73968e+02 0.45657e+00
 | 
|---|
 | 164 |    0.22912e+02 0.49043e+00
 | 
|---|
 | 165 |   })
 | 
|---|
 | 166 |   (type: [am=s]
 | 
|---|
 | 167 |    {exp coef:0} = {
 | 
|---|
 | 168 |    0.11647e+04 -0.29111e-03
 | 
|---|
 | 169 |    0.26482e+03 -0.14122e-02
 | 
|---|
 | 170 |    0.73968e+02 -0.26046e-01
 | 
|---|
 | 171 |    0.22912e+02 -0.50933e-01
 | 
|---|
 | 172 |    0.43741e+01 0.10810e+00
 | 
|---|
 | 173 |   })
 | 
|---|
 | 174 |   (type: [am=s]
 | 
|---|
 | 175 |    {exp coef:0} = {
 | 
|---|
 | 176 |    0.26482e+03 0.44437e-03
 | 
|---|
 | 177 |    0.73968e+02 0.38067e-02
 | 
|---|
 | 178 |    0.22912e+02 0.17078e-01
 | 
|---|
 | 179 |    0.43741e+01 -0.10569e+00
 | 
|---|
 | 180 |    0.15391e+01 -0.20429e+00
 | 
|---|
 | 181 |   })
 | 
|---|
 | 182 |   (type: [am=s]
 | 
|---|
 | 183 |    {exp coef:0} = {
 | 
|---|
 | 184 |    0.16775e+00 0.10000e+01
 | 
|---|
 | 185 |   })
 | 
|---|
 | 186 |   (type: [am=p]
 | 
|---|
 | 187 |    {exp coef:0} = {
 | 
|---|
 | 188 |    0.96080e+02 0.28035e-01
 | 
|---|
 | 189 |    0.22150e+02 0.16819e+00
 | 
|---|
 | 190 |    0.65630e+01 0.45197e+00
 | 
|---|
 | 191 |    0.20250e+01 0.50132e+00
 | 
|---|
 | 192 |   })
 | 
|---|
 | 193 |   (type: [am=p]
 | 
|---|
 | 194 |    {exp coef:0} = {
 | 
|---|
 | 195 |    0.22150e+02 -0.72797e-03
 | 
|---|
 | 196 |    0.65630e+01 -0.86644e-02
 | 
|---|
 | 197 |    0.20250e+01 -0.35344e-02
 | 
|---|
 | 198 |    0.47780e+00 0.31085e+00
 | 
|---|
 | 199 |   })
 | 
|---|
 | 200 |   (type: [am=p]
 | 
|---|
 | 201 |    {exp coef:0} = {
 | 
|---|
 | 202 |    0.12824e+00 0.10000e+01
 | 
|---|
 | 203 |   })
 | 
|---|
 | 204 |   (type: [am=s]
 | 
|---|
 | 205 |    {exp coef:0} = {
 | 
|---|
 | 206 |    0.42730e-01 0.10000e+01
 | 
|---|
 | 207 |   })
 | 
|---|
 | 208 |   (type: [am=p]
 | 
|---|
 | 209 |    {exp coef:0} = {
 | 
|---|
 | 210 |    0.32666e-01 0.10000e+01
 | 
|---|
 | 211 |   })
 | 
|---|
 | 212 |  ]
 | 
|---|
 | 213 |  phosphorus: "pc-0-aug": [
 | 
|---|
 | 214 |   (type: [am=s]
 | 
|---|
 | 215 |    {exp coef:0} = {
 | 
|---|
 | 216 |    0.89908e+04 0.48206e-02
 | 
|---|
 | 217 |    0.13524e+04 0.36392e-01
 | 
|---|
 | 218 |    0.30750e+03 0.16563e+00
 | 
|---|
 | 219 |    0.85941e+02 0.46217e+00
 | 
|---|
 | 220 |    0.26671e+02 0.50582e+00
 | 
|---|
 | 221 |   })
 | 
|---|
 | 222 |   (type: [am=s]
 | 
|---|
 | 223 |    {exp coef:0} = {
 | 
|---|
 | 224 |    0.13524e+04 -0.28900e-03
 | 
|---|
 | 225 |    0.30750e+03 -0.12638e-02
 | 
|---|
 | 226 |    0.85941e+02 -0.24790e-01
 | 
|---|
 | 227 |    0.26671e+02 -0.46165e-01
 | 
|---|
 | 228 |    0.51881e+01 0.70180e-01
 | 
|---|
 | 229 |   })
 | 
|---|
 | 230 |   (type: [am=s]
 | 
|---|
 | 231 |    {exp coef:0} = {
 | 
|---|
 | 232 |    0.30750e+03 0.54512e-03
 | 
|---|
 | 233 |    0.85941e+02 0.46838e-02
 | 
|---|
 | 234 |    0.26671e+02 0.21160e-01
 | 
|---|
 | 235 |    0.51881e+01 -0.12534e+00
 | 
|---|
 | 236 |    0.18778e+01 -0.22427e+00
 | 
|---|
 | 237 |   })
 | 
|---|
 | 238 |   (type: [am=s]
 | 
|---|
 | 239 |    {exp coef:0} = {
 | 
|---|
 | 240 |    0.22010e+00 0.10000e+01
 | 
|---|
 | 241 |   })
 | 
|---|
 | 242 |   (type: [am=p]
 | 
|---|
 | 243 |    {exp coef:0} = {
 | 
|---|
 | 244 |    0.11164e+03 0.28663e-01
 | 
|---|
 | 245 |    0.25784e+02 0.17265e+00
 | 
|---|
 | 246 |    0.76725e+01 0.46181e+00
 | 
|---|
 | 247 |    0.23996e+01 0.49174e+00
 | 
|---|
 | 248 |   })
 | 
|---|
 | 249 |   (type: [am=p]
 | 
|---|
 | 250 |    {exp coef:0} = {
 | 
|---|
 | 251 |    0.25784e+02 -0.68545e-03
 | 
|---|
 | 252 |    0.76725e+01 -0.11296e-01
 | 
|---|
 | 253 |    0.23996e+01 0.32962e-02
 | 
|---|
 | 254 |    0.54943e+00 0.41613e+00
 | 
|---|
 | 255 |   })
 | 
|---|
 | 256 |   (type: [am=p]
 | 
|---|
 | 257 |    {exp coef:0} = {
 | 
|---|
 | 258 |    0.14748e+00 0.10000e+01
 | 
|---|
 | 259 |   })
 | 
|---|
 | 260 |   (type: [am=s]
 | 
|---|
 | 261 |    {exp coef:0} = {
 | 
|---|
 | 262 |    0.56069e-01 0.10000e+01
 | 
|---|
 | 263 |   })
 | 
|---|
 | 264 |   (type: [am=p]
 | 
|---|
 | 265 |    {exp coef:0} = {
 | 
|---|
 | 266 |    0.37569e-01 0.10000e+01
 | 
|---|
 | 267 |   })
 | 
|---|
 | 268 |  ]
 | 
|---|
 | 269 |  sulfur: "pc-0-aug": [
 | 
|---|
 | 270 |   (type: [am=s]
 | 
|---|
 | 271 |    {exp coef:0} = {
 | 
|---|
 | 272 |    0.10330e+05 0.47685e-02
 | 
|---|
 | 273 |    0.15537e+04 0.36209e-01
 | 
|---|
 | 274 |    0.35330e+03 0.16491e+00
 | 
|---|
 | 275 |    0.98805e+02 0.47548e+00
 | 
|---|
 | 276 |    0.30716e+02 0.53319e+00
 | 
|---|
 | 277 |   })
 | 
|---|
 | 278 |   (type: [am=s]
 | 
|---|
 | 279 |    {exp coef:0} = {
 | 
|---|
 | 280 |    0.15537e+04 -0.28903e-03
 | 
|---|
 | 281 |    0.35330e+03 -0.11575e-02
 | 
|---|
 | 282 |    0.98805e+02 -0.23993e-01
 | 
|---|
 | 283 |    0.30716e+02 -0.42830e-01
 | 
|---|
 | 284 |    0.60633e+01 0.42063e-01
 | 
|---|
 | 285 |   })
 | 
|---|
 | 286 |   (type: [am=s]
 | 
|---|
 | 287 |    {exp coef:0} = {
 | 
|---|
 | 288 |    0.35330e+03 0.62501e-03
 | 
|---|
 | 289 |    0.98805e+02 0.53881e-02
 | 
|---|
 | 290 |    0.30716e+02 0.24521e-01
 | 
|---|
 | 291 |    0.60633e+01 -0.14132e+00
 | 
|---|
 | 292 |    0.22475e+01 -0.23948e+00
 | 
|---|
 | 293 |   })
 | 
|---|
 | 294 |   (type: [am=s]
 | 
|---|
 | 295 |    {exp coef:0} = {
 | 
|---|
 | 296 |    0.27853e+00 0.10000e+01
 | 
|---|
 | 297 |   })
 | 
|---|
 | 298 |   (type: [am=p]
 | 
|---|
 | 299 |    {exp coef:0} = {
 | 
|---|
 | 300 |    0.12976e+03 0.28706e-01
 | 
|---|
 | 301 |    0.30025e+02 0.17420e+00
 | 
|---|
 | 302 |    0.89733e+01 0.46709e+00
 | 
|---|
 | 303 |    0.28440e+01 0.48571e+00
 | 
|---|
 | 304 |   })
 | 
|---|
 | 305 |   (type: [am=p]
 | 
|---|
 | 306 |    {exp coef:0} = {
 | 
|---|
 | 307 |    0.30025e+02 -0.11785e-03
 | 
|---|
 | 308 |    0.89733e+01 -0.14483e-01
 | 
|---|
 | 309 |    0.28440e+01 0.15939e-01
 | 
|---|
 | 310 |    0.63361e+00 0.48257e+00
 | 
|---|
 | 311 |   })
 | 
|---|
 | 312 |   (type: [am=p]
 | 
|---|
 | 313 |    {exp coef:0} = {
 | 
|---|
 | 314 |    0.16955e+00 0.10000e+01
 | 
|---|
 | 315 |   })
 | 
|---|
 | 316 |   (type: [am=s]
 | 
|---|
 | 317 |    {exp coef:0} = {
 | 
|---|
 | 318 |    0.70749e-01 0.10000e+01
 | 
|---|
 | 319 |   })
 | 
|---|
 | 320 |   (type: [am=p]
 | 
|---|
 | 321 |    {exp coef:0} = {
 | 
|---|
 | 322 |    0.43067e-01 0.10000e+01
 | 
|---|
 | 323 |   })
 | 
|---|
 | 324 |  ]
 | 
|---|
 | 325 |  chlorine: "pc-0-aug": [
 | 
|---|
 | 326 |   (type: [am=s]
 | 
|---|
 | 327 |    {exp coef:0} = {
 | 
|---|
 | 328 |    0.11759e+05 0.47248e-02
 | 
|---|
 | 329 |    0.17686e+04 0.36546e-01
 | 
|---|
 | 330 |    0.40219e+03 0.16597e+00
 | 
|---|
 | 331 |    0.11254e+03 0.52530e+00
 | 
|---|
 | 332 |    0.35039e+02 0.61955e+00
 | 
|---|
 | 333 |   })
 | 
|---|
 | 334 |   (type: [am=s]
 | 
|---|
 | 335 |    {exp coef:0} = {
 | 
|---|
 | 336 |    0.17686e+04 -0.29053e-03
 | 
|---|
 | 337 |    0.40219e+03 -0.10664e-02
 | 
|---|
 | 338 |    0.11254e+03 -0.23406e-01
 | 
|---|
 | 339 |    0.35039e+02 -0.39915e-01
 | 
|---|
 | 340 |    0.69956e+01 0.17937e-01
 | 
|---|
 | 341 |   })
 | 
|---|
 | 342 |   (type: [am=s]
 | 
|---|
 | 343 |    {exp coef:0} = {
 | 
|---|
 | 344 |    0.40219e+03 0.69197e-03
 | 
|---|
 | 345 |    0.11254e+03 0.59760e-02
 | 
|---|
 | 346 |    0.35039e+02 0.27394e-01
 | 
|---|
 | 347 |    0.69956e+01 -0.15516e+00
 | 
|---|
 | 348 |    0.26455e+01 -0.25028e+00
 | 
|---|
 | 349 |   })
 | 
|---|
 | 350 |   (type: [am=s]
 | 
|---|
 | 351 |    {exp coef:0} = {
 | 
|---|
 | 352 |    0.34157e+00 0.10000e+01
 | 
|---|
 | 353 |   })
 | 
|---|
 | 354 |   (type: [am=p]
 | 
|---|
 | 355 |    {exp coef:0} = {
 | 
|---|
 | 356 |    0.15066e+03 0.28299e-01
 | 
|---|
 | 357 |    0.34933e+02 0.17336e+00
 | 
|---|
 | 358 |    0.10492e+02 0.46812e+00
 | 
|---|
 | 359 |    0.33726e+01 0.48321e+00
 | 
|---|
 | 360 |   })
 | 
|---|
 | 361 |   (type: [am=p]
 | 
|---|
 | 362 |    {exp coef:0} = {
 | 
|---|
 | 363 |    0.34933e+02 0.13598e-03
 | 
|---|
 | 364 |    0.10492e+02 -0.16611e-01
 | 
|---|
 | 365 |    0.33726e+01 0.22351e-01
 | 
|---|
 | 366 |    0.75989e+00 0.51192e+00
 | 
|---|
 | 367 |   })
 | 
|---|
 | 368 |   (type: [am=p]
 | 
|---|
 | 369 |    {exp coef:0} = {
 | 
|---|
 | 370 |    0.20289e+00 0.10000e+01
 | 
|---|
 | 371 |   })
 | 
|---|
 | 372 |   (type: [am=s]
 | 
|---|
 | 373 |    {exp coef:0} = {
 | 
|---|
 | 374 |    0.86577e-01 0.10000e+01
 | 
|---|
 | 375 |   })
 | 
|---|
 | 376 |   (type: [am=p]
 | 
|---|
 | 377 |    {exp coef:0} = {
 | 
|---|
 | 378 |    0.51427e-01 0.10000e+01
 | 
|---|
 | 379 |   })
 | 
|---|
 | 380 |  ]
 | 
|---|
 | 381 | )
 | 
|---|
       
      
  Note:
 See   
TracBrowser
 for help on using the repository browser.