Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
Candidate_v1.7.0
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
| Rev | Line | |
|---|
| [0b990d] | 1 | basis: (
|
|---|
| 2 | hydrogen: "pc-0": [
|
|---|
| 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 | ]
|
|---|
| 13 | carbon: "pc-0": [
|
|---|
| 14 | (type: [am=s]
|
|---|
| 15 | {exp coef:0} = {
|
|---|
| 16 | 0.44651e+03 0.19777e-01
|
|---|
| 17 | 0.67462e+02 0.14304e+00
|
|---|
| 18 | 0.15067e+02 0.20390e+00
|
|---|
| 19 | })
|
|---|
| 20 | (type: [am=s]
|
|---|
| 21 | {exp coef:0} = {
|
|---|
| 22 | 0.67462e+02 -0.80909e-02
|
|---|
| 23 | 0.15067e+02 0.27790e+00
|
|---|
| 24 | 0.39388e+01 0.58957e+00
|
|---|
| 25 | })
|
|---|
| 26 | (type: [am=s]
|
|---|
| 27 | {exp coef:0} = {
|
|---|
| 28 | 0.29991e+00 0.10000e+01
|
|---|
| 29 | })
|
|---|
| 30 | (type: [am=p]
|
|---|
| 31 | {exp coef:0} = {
|
|---|
| 32 | 0.43677e+01 0.11350e+00
|
|---|
| 33 | 0.86982e+00 0.47074e+00
|
|---|
| 34 | })
|
|---|
| 35 | (type: [am=p]
|
|---|
| 36 | {exp coef:0} = {
|
|---|
| 37 | 0.18893e+00 0.10000e+01
|
|---|
| 38 | })
|
|---|
| 39 | ]
|
|---|
| 40 | nitrogen: "pc-0": [
|
|---|
| 41 | (type: [am=s]
|
|---|
| 42 | {exp coef:0} = {
|
|---|
| 43 | 0.61585e+03 0.19588e-01
|
|---|
| 44 | 0.93044e+02 0.14694e+00
|
|---|
| 45 | 0.20848e+02 0.15565e+00
|
|---|
| 46 | })
|
|---|
| 47 | (type: [am=s]
|
|---|
| 48 | {exp coef:0} = {
|
|---|
| 49 | 0.93044e+02 -0.12052e-01
|
|---|
| 50 | 0.20848e+02 0.30201e+00
|
|---|
| 51 | 0.54959e+01 0.54102e+00
|
|---|
| 52 | })
|
|---|
| 53 | (type: [am=s]
|
|---|
| 54 | {exp coef:0} = {
|
|---|
| 55 | 0.42624e+00 0.10000e+01
|
|---|
| 56 | })
|
|---|
| 57 | (type: [am=p]
|
|---|
| 58 | {exp coef:0} = {
|
|---|
| 59 | 0.62680e+01 0.12135e+00
|
|---|
| 60 | 0.12690e+01 0.48013e+00
|
|---|
| 61 | })
|
|---|
| 62 | (type: [am=p]
|
|---|
| 63 | {exp coef:0} = {
|
|---|
| 64 | 0.27390e+00 0.10000e+01
|
|---|
| 65 | })
|
|---|
| 66 | ]
|
|---|
| 67 | oxygen: "pc-0": [
|
|---|
| 68 | (type: [am=s]
|
|---|
| 69 | {exp coef:0} = {
|
|---|
| 70 | 0.81212e+03 0.19448e-01
|
|---|
| 71 | 0.12269e+03 0.14795e+00
|
|---|
| 72 | 0.27561e+02 0.13420e+00
|
|---|
| 73 | })
|
|---|
| 74 | (type: [am=s]
|
|---|
| 75 | {exp coef:0} = {
|
|---|
| 76 | 0.12269e+03 -0.13358e-01
|
|---|
| 77 | 0.27561e+02 0.31565e+00
|
|---|
| 78 | 0.73173e+01 0.52789e+00
|
|---|
| 79 | })
|
|---|
| 80 | (type: [am=s]
|
|---|
| 81 | {exp coef:0} = {
|
|---|
| 82 | 0.57924e+00 0.10000e+01
|
|---|
| 83 | })
|
|---|
| 84 | (type: [am=p]
|
|---|
| 85 | {exp coef:0} = {
|
|---|
| 86 | 0.82178e+01 0.12882e+00
|
|---|
| 87 | 0.16754e+01 0.48612e+00
|
|---|
| 88 | })
|
|---|
| 89 | (type: [am=p]
|
|---|
| 90 | {exp coef:0} = {
|
|---|
| 91 | 0.35067e+00 0.10000e+01
|
|---|
| 92 | })
|
|---|
| 93 | ]
|
|---|
| 94 | fluorine: "pc-0": [
|
|---|
| 95 | (type: [am=s]
|
|---|
| 96 | {exp coef:0} = {
|
|---|
| 97 | 0.10351e+04 0.19350e-01
|
|---|
| 98 | 0.15638e+03 0.14900e+00
|
|---|
| 99 | 0.35196e+02 0.11613e+00
|
|---|
| 100 | })
|
|---|
| 101 | (type: [am=s]
|
|---|
| 102 | {exp coef:0} = {
|
|---|
| 103 | 0.15638e+03 -0.14455e-01
|
|---|
| 104 | 0.35196e+02 0.32585e+00
|
|---|
| 105 | 0.93921e+01 0.51561e+00
|
|---|
| 106 | })
|
|---|
| 107 | (type: [am=s]
|
|---|
| 108 | {exp coef:0} = {
|
|---|
| 109 | 0.75342e+00 0.10000e+01
|
|---|
| 110 | })
|
|---|
| 111 | (type: [am=p]
|
|---|
| 112 | {exp coef:0} = {
|
|---|
| 113 | 0.10599e+02 0.13258e+00
|
|---|
| 114 | 0.21733e+01 0.48902e+00
|
|---|
| 115 | })
|
|---|
| 116 | (type: [am=p]
|
|---|
| 117 | {exp coef:0} = {
|
|---|
| 118 | 0.44871e+00 0.10000e+01
|
|---|
| 119 | })
|
|---|
| 120 | ]
|
|---|
| 121 | silicon: "pc-0": [
|
|---|
| 122 | (type: [am=s]
|
|---|
| 123 | {exp coef:0} = {
|
|---|
| 124 | 0.77430e+04 0.48825e-02
|
|---|
| 125 | 0.11647e+04 0.36741e-01
|
|---|
| 126 | 0.26482e+03 0.16695e+00
|
|---|
| 127 | 0.73968e+02 0.45657e+00
|
|---|
| 128 | 0.22912e+02 0.49043e+00
|
|---|
| 129 | })
|
|---|
| 130 | (type: [am=s]
|
|---|
| 131 | {exp coef:0} = {
|
|---|
| 132 | 0.11647e+04 -0.29111e-03
|
|---|
| 133 | 0.26482e+03 -0.14122e-02
|
|---|
| 134 | 0.73968e+02 -0.26046e-01
|
|---|
| 135 | 0.22912e+02 -0.50933e-01
|
|---|
| 136 | 0.43741e+01 0.10810e+00
|
|---|
| 137 | })
|
|---|
| 138 | (type: [am=s]
|
|---|
| 139 | {exp coef:0} = {
|
|---|
| 140 | 0.26482e+03 0.44437e-03
|
|---|
| 141 | 0.73968e+02 0.38067e-02
|
|---|
| 142 | 0.22912e+02 0.17078e-01
|
|---|
| 143 | 0.43741e+01 -0.10569e+00
|
|---|
| 144 | 0.15391e+01 -0.20429e+00
|
|---|
| 145 | })
|
|---|
| 146 | (type: [am=s]
|
|---|
| 147 | {exp coef:0} = {
|
|---|
| 148 | 0.16775e+00 0.10000e+01
|
|---|
| 149 | })
|
|---|
| 150 | (type: [am=p]
|
|---|
| 151 | {exp coef:0} = {
|
|---|
| 152 | 0.96080e+02 0.28035e-01
|
|---|
| 153 | 0.22150e+02 0.16819e+00
|
|---|
| 154 | 0.65630e+01 0.45197e+00
|
|---|
| 155 | 0.20250e+01 0.50132e+00
|
|---|
| 156 | })
|
|---|
| 157 | (type: [am=p]
|
|---|
| 158 | {exp coef:0} = {
|
|---|
| 159 | 0.22150e+02 -0.72797e-03
|
|---|
| 160 | 0.65630e+01 -0.86644e-02
|
|---|
| 161 | 0.20250e+01 -0.35344e-02
|
|---|
| 162 | 0.47780e+00 0.31085e+00
|
|---|
| 163 | })
|
|---|
| 164 | (type: [am=p]
|
|---|
| 165 | {exp coef:0} = {
|
|---|
| 166 | 0.12824e+00 0.10000e+01
|
|---|
| 167 | })
|
|---|
| 168 | ]
|
|---|
| 169 | phosphorus: "pc-0": [
|
|---|
| 170 | (type: [am=s]
|
|---|
| 171 | {exp coef:0} = {
|
|---|
| 172 | 0.89908e+04 0.48206e-02
|
|---|
| 173 | 0.13524e+04 0.36392e-01
|
|---|
| 174 | 0.30750e+03 0.16563e+00
|
|---|
| 175 | 0.85941e+02 0.46217e+00
|
|---|
| 176 | 0.26671e+02 0.50582e+00
|
|---|
| 177 | })
|
|---|
| 178 | (type: [am=s]
|
|---|
| 179 | {exp coef:0} = {
|
|---|
| 180 | 0.13524e+04 -0.28900e-03
|
|---|
| 181 | 0.30750e+03 -0.12638e-02
|
|---|
| 182 | 0.85941e+02 -0.24790e-01
|
|---|
| 183 | 0.26671e+02 -0.46165e-01
|
|---|
| 184 | 0.51881e+01 0.70180e-01
|
|---|
| 185 | })
|
|---|
| 186 | (type: [am=s]
|
|---|
| 187 | {exp coef:0} = {
|
|---|
| 188 | 0.30750e+03 0.54512e-03
|
|---|
| 189 | 0.85941e+02 0.46838e-02
|
|---|
| 190 | 0.26671e+02 0.21160e-01
|
|---|
| 191 | 0.51881e+01 -0.12534e+00
|
|---|
| 192 | 0.18778e+01 -0.22427e+00
|
|---|
| 193 | })
|
|---|
| 194 | (type: [am=s]
|
|---|
| 195 | {exp coef:0} = {
|
|---|
| 196 | 0.22010e+00 0.10000e+01
|
|---|
| 197 | })
|
|---|
| 198 | (type: [am=p]
|
|---|
| 199 | {exp coef:0} = {
|
|---|
| 200 | 0.11164e+03 0.28663e-01
|
|---|
| 201 | 0.25784e+02 0.17265e+00
|
|---|
| 202 | 0.76725e+01 0.46181e+00
|
|---|
| 203 | 0.23996e+01 0.49174e+00
|
|---|
| 204 | })
|
|---|
| 205 | (type: [am=p]
|
|---|
| 206 | {exp coef:0} = {
|
|---|
| 207 | 0.25784e+02 -0.68545e-03
|
|---|
| 208 | 0.76725e+01 -0.11296e-01
|
|---|
| 209 | 0.23996e+01 0.32962e-02
|
|---|
| 210 | 0.54943e+00 0.41613e+00
|
|---|
| 211 | })
|
|---|
| 212 | (type: [am=p]
|
|---|
| 213 | {exp coef:0} = {
|
|---|
| 214 | 0.14748e+00 0.10000e+01
|
|---|
| 215 | })
|
|---|
| 216 | ]
|
|---|
| 217 | sulfur: "pc-0": [
|
|---|
| 218 | (type: [am=s]
|
|---|
| 219 | {exp coef:0} = {
|
|---|
| 220 | 0.10330e+05 0.47685e-02
|
|---|
| 221 | 0.15537e+04 0.36209e-01
|
|---|
| 222 | 0.35330e+03 0.16491e+00
|
|---|
| 223 | 0.98805e+02 0.47548e+00
|
|---|
| 224 | 0.30716e+02 0.53319e+00
|
|---|
| 225 | })
|
|---|
| 226 | (type: [am=s]
|
|---|
| 227 | {exp coef:0} = {
|
|---|
| 228 | 0.15537e+04 -0.28903e-03
|
|---|
| 229 | 0.35330e+03 -0.11575e-02
|
|---|
| 230 | 0.98805e+02 -0.23993e-01
|
|---|
| 231 | 0.30716e+02 -0.42830e-01
|
|---|
| 232 | 0.60633e+01 0.42063e-01
|
|---|
| 233 | })
|
|---|
| 234 | (type: [am=s]
|
|---|
| 235 | {exp coef:0} = {
|
|---|
| 236 | 0.35330e+03 0.62501e-03
|
|---|
| 237 | 0.98805e+02 0.53881e-02
|
|---|
| 238 | 0.30716e+02 0.24521e-01
|
|---|
| 239 | 0.60633e+01 -0.14132e+00
|
|---|
| 240 | 0.22475e+01 -0.23948e+00
|
|---|
| 241 | })
|
|---|
| 242 | (type: [am=s]
|
|---|
| 243 | {exp coef:0} = {
|
|---|
| 244 | 0.27853e+00 0.10000e+01
|
|---|
| 245 | })
|
|---|
| 246 | (type: [am=p]
|
|---|
| 247 | {exp coef:0} = {
|
|---|
| 248 | 0.12976e+03 0.28706e-01
|
|---|
| 249 | 0.30025e+02 0.17420e+00
|
|---|
| 250 | 0.89733e+01 0.46709e+00
|
|---|
| 251 | 0.28440e+01 0.48571e+00
|
|---|
| 252 | })
|
|---|
| 253 | (type: [am=p]
|
|---|
| 254 | {exp coef:0} = {
|
|---|
| 255 | 0.30025e+02 -0.11785e-03
|
|---|
| 256 | 0.89733e+01 -0.14483e-01
|
|---|
| 257 | 0.28440e+01 0.15939e-01
|
|---|
| 258 | 0.63361e+00 0.48257e+00
|
|---|
| 259 | })
|
|---|
| 260 | (type: [am=p]
|
|---|
| 261 | {exp coef:0} = {
|
|---|
| 262 | 0.16955e+00 0.10000e+01
|
|---|
| 263 | })
|
|---|
| 264 | ]
|
|---|
| 265 | chlorine: "pc-0": [
|
|---|
| 266 | (type: [am=s]
|
|---|
| 267 | {exp coef:0} = {
|
|---|
| 268 | 0.11759e+05 0.47248e-02
|
|---|
| 269 | 0.17686e+04 0.36546e-01
|
|---|
| 270 | 0.40219e+03 0.16597e+00
|
|---|
| 271 | 0.11254e+03 0.52530e+00
|
|---|
| 272 | 0.35039e+02 0.61955e+00
|
|---|
| 273 | })
|
|---|
| 274 | (type: [am=s]
|
|---|
| 275 | {exp coef:0} = {
|
|---|
| 276 | 0.17686e+04 -0.29053e-03
|
|---|
| 277 | 0.40219e+03 -0.10664e-02
|
|---|
| 278 | 0.11254e+03 -0.23406e-01
|
|---|
| 279 | 0.35039e+02 -0.39915e-01
|
|---|
| 280 | 0.69956e+01 0.17937e-01
|
|---|
| 281 | })
|
|---|
| 282 | (type: [am=s]
|
|---|
| 283 | {exp coef:0} = {
|
|---|
| 284 | 0.40219e+03 0.69197e-03
|
|---|
| 285 | 0.11254e+03 0.59760e-02
|
|---|
| 286 | 0.35039e+02 0.27394e-01
|
|---|
| 287 | 0.69956e+01 -0.15516e+00
|
|---|
| 288 | 0.26455e+01 -0.25028e+00
|
|---|
| 289 | })
|
|---|
| 290 | (type: [am=s]
|
|---|
| 291 | {exp coef:0} = {
|
|---|
| 292 | 0.34157e+00 0.10000e+01
|
|---|
| 293 | })
|
|---|
| 294 | (type: [am=p]
|
|---|
| 295 | {exp coef:0} = {
|
|---|
| 296 | 0.15066e+03 0.28299e-01
|
|---|
| 297 | 0.34933e+02 0.17336e+00
|
|---|
| 298 | 0.10492e+02 0.46812e+00
|
|---|
| 299 | 0.33726e+01 0.48321e+00
|
|---|
| 300 | })
|
|---|
| 301 | (type: [am=p]
|
|---|
| 302 | {exp coef:0} = {
|
|---|
| 303 | 0.34933e+02 0.13598e-03
|
|---|
| 304 | 0.10492e+02 -0.16611e-01
|
|---|
| 305 | 0.33726e+01 0.22351e-01
|
|---|
| 306 | 0.75989e+00 0.51192e+00
|
|---|
| 307 | })
|
|---|
| 308 | (type: [am=p]
|
|---|
| 309 | {exp coef:0} = {
|
|---|
| 310 | 0.20289e+00 0.10000e+01
|
|---|
| 311 | })
|
|---|
| 312 | ]
|
|---|
| 313 | )
|
|---|
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