source: ThirdParty/mpqc_open/lib/basis/pc-0-aug.kv@ 4e8108

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 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation 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 PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 4e8108 was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'

  • Property mode set to 100644
File size: 7.2 KB
Line 
1basis: (
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)
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