source: ThirdParty/mpqc_open/lib/basis/pc-1.kv@ 7516f6

Action_Thermostats Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 7516f6 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: 8.6 KB
Line 
1basis: (
2 hydrogen: "pc-1": [
3 (type: [am=s]
4 {exp coef:0} = {
5 0.12252e+02 0.22822e-01
6 0.18687e+01 0.15564e+00
7 0.41821e+00 0.48898e+00
8 })
9 (type: [am=s]
10 {exp coef:0} = {
11 0.10610e+00 0.10000e+01
12 })
13 (type: [am=p]
14 {exp coef:0} = {
15 0.10000e+01 0.10000e+01
16 })
17 ]
18 carbon: "pc-1": [
19 (type: [am=s]
20 {exp coef:0} = {
21 0.12526e+04 0.55734e-02
22 0.18857e+03 0.41492e-01
23 0.42839e+02 0.18263e+00
24 0.11818e+02 0.46118e+00
25 0.35567e+01 0.44940e+00
26 })
27 (type: [am=s]
28 {exp coef:0} = {
29 0.18857e+03 0.27745e-03
30 0.42839e+02 0.25602e-02
31 0.11818e+02 0.33485e-01
32 0.35567e+01 0.87579e-01
33 0.54258e+00 -0.53739e+00
34 })
35 (type: [am=s]
36 {exp coef:0} = {
37 0.16058e+00 0.10000e+01
38 })
39 (type: [am=p]
40 {exp coef:0} = {
41 0.91426e+01 0.44464e-01
42 0.19298e+01 0.22886e+00
43 0.52522e+00 0.51223e+00
44 })
45 (type: [am=p]
46 {exp coef:0} = {
47 0.13608e+00 0.10000e+01
48 })
49 (type: [(am=d puream=1)]
50 {exp coef:0} = {
51 0.80000e+00 0.10000e+01
52 })
53 ]
54 nitrogen: "pc-1": [
55 (type: [am=s]
56 {exp coef:0} = {
57 0.17422e+04 0.54603e-02
58 0.26221e+03 0.40706e-01
59 0.59585e+02 0.18038e+00
60 0.16489e+02 0.46009e+00
61 0.49945e+01 0.45173e+00
62 })
63 (type: [am=s]
64 {exp coef:0} = {
65 0.26221e+03 0.30104e-03
66 0.59585e+02 0.25511e-02
67 0.16489e+02 0.34900e-01
68 0.49945e+01 0.87429e-01
69 0.78673e+00 -0.52660e+00
70 })
71 (type: [am=s]
72 {exp coef:0} = {
73 0.22837e+00 0.10000e+01
74 })
75 (type: [am=p]
76 {exp coef:0} = {
77 0.13132e+02 0.45515e-01
78 0.28108e+01 0.23740e+00
79 0.76351e+00 0.51392e+00
80 })
81 (type: [am=p]
82 {exp coef:0} = {
83 0.19560e+00 0.10000e+01
84 })
85 (type: [(am=d puream=1)]
86 {exp coef:0} = {
87 0.90000e+00 0.10000e+01
88 })
89 ]
90 oxygen: "pc-1": [
91 (type: [am=s]
92 {exp coef:0} = {
93 0.23067e+04 0.53938e-02
94 0.34715e+03 0.40244e-01
95 0.78890e+02 0.17921e+00
96 0.21876e+02 0.45968e+00
97 0.66646e+01 0.45241e+00
98 })
99 (type: [am=s]
100 {exp coef:0} = {
101 0.34715e+03 0.31840e-03
102 0.78890e+02 0.25952e-02
103 0.21876e+02 0.36317e-01
104 0.66646e+01 0.88039e-01
105 0.10669e+01 -0.53589e+00
106 })
107 (type: [am=s]
108 {exp coef:0} = {
109 0.30700e+00 0.10000e+01
110 })
111 (type: [am=p]
112 {exp coef:0} = {
113 0.17022e+02 0.48906e-01
114 0.36838e+01 0.24878e+00
115 0.99234e+00 0.51295e+00
116 })
117 (type: [am=p]
118 {exp coef:0} = {
119 0.24487e+00 0.10000e+01
120 })
121 (type: [(am=d puream=1)]
122 {exp coef:0} = {
123 0.10000e+01 0.10000e+01
124 })
125 ]
126 fluorine: "pc-1": [
127 (type: [am=s]
128 {exp coef:0} = {
129 0.29546e+04 0.53336e-02
130 0.44462e+03 0.39824e-01
131 0.10105e+03 0.17802e+00
132 0.28068e+02 0.45910e+00
133 0.85837e+01 0.45358e+00
134 })
135 (type: [am=s]
136 {exp coef:0} = {
137 0.44462e+03 0.33106e-03
138 0.10105e+03 0.26085e-02
139 0.28068e+02 0.37216e-01
140 0.85837e+01 0.88336e-01
141 0.13986e+01 -0.53303e+00
142 })
143 (type: [am=s]
144 {exp coef:0} = {
145 0.39969e+00 0.10000e+01
146 })
147 (type: [am=p]
148 {exp coef:0} = {
149 0.21883e+02 0.50238e-01
150 0.47769e+01 0.25374e+00
151 0.12823e+01 0.51223e+00
152 })
153 (type: [am=p]
154 {exp coef:0} = {
155 0.31127e+00 0.10000e+01
156 })
157 (type: [(am=d puream=1)]
158 {exp coef:0} = {
159 0.11000e+01 0.10000e+01
160 })
161 ]
162 silicon: "pc-1": [
163 (type: [am=s]
164 {exp coef:0} = {
165 0.41263e+05 0.60948e-03
166 0.61896e+04 0.47040e-02
167 0.14087e+04 0.24136e-01
168 0.39877e+03 0.92762e-01
169 0.12969e+03 0.26047e+00
170 0.46425e+02 0.44181e+00
171 0.17455e+02 0.30755e+00
172 0.42222e+01 0.29197e-01
173 })
174 (type: [am=s]
175 {exp coef:0} = {
176 0.61896e+04 -0.22459e-04
177 0.14087e+04 -0.41760e-04
178 0.39877e+03 -0.18570e-02
179 0.12969e+03 -0.95113e-02
180 0.46425e+02 -0.65800e-01
181 0.17455e+02 -0.77546e-01
182 0.42222e+01 0.50303e+00
183 0.14933e+01 0.63824e+00
184 })
185 (type: [am=s]
186 {exp coef:0} = {
187 0.39877e+03 0.74278e-04
188 0.12969e+03 0.74023e-03
189 0.46425e+02 0.40107e-02
190 0.17455e+02 0.80137e-02
191 0.42222e+01 -0.74091e-01
192 0.14933e+01 -0.21382e+00
193 0.27174e+00 0.61263e+00
194 })
195 (type: [am=s]
196 {exp coef:0} = {
197 0.98502e-01 0.10000e+01
198 })
199 (type: [am=p]
200 {exp coef:0} = {
201 0.31073e+03 0.41198e-02
202 0.72823e+02 0.31981e-01
203 0.22985e+02 0.13224e+00
204 0.83213e+01 0.32779e+00
205 0.31353e+01 0.45107e+00
206 0.11693e+01 0.26345e+00
207 })
208 (type: [am=p]
209 {exp coef:0} = {
210 0.72823e+02 0.12637e-03
211 0.22985e+02 -0.10252e-02
212 0.83213e+01 -0.21337e-02
213 0.31353e+01 -0.18774e-01
214 0.11693e+01 0.57528e-01
215 0.29281e+00 0.53571e+00
216 })
217 (type: [am=p]
218 {exp coef:0} = {
219 0.82704e-01 0.10000e+01
220 })
221 (type: [(am=d puream=1)]
222 {exp coef:0} = {
223 0.45000e+00 0.10000e+01
224 })
225 ]
226 phosphorus: "pc-1": [
227 (type: [am=s]
228 {exp coef:0} = {
229 0.48073e+05 0.59919e-03
230 0.72114e+04 0.46241e-02
231 0.16417e+04 0.23724e-01
232 0.46492e+03 0.91303e-01
233 0.15128e+03 0.25750e+00
234 0.54189e+02 0.44080e+00
235 0.20397e+02 0.31175e+00
236 0.50241e+01 0.31118e-01
237 })
238 (type: [am=s]
239 {exp coef:0} = {
240 0.72114e+04 -0.21309e-04
241 0.16417e+04 -0.44215e-04
242 0.46492e+03 -0.18221e-02
243 0.15128e+03 -0.96366e-02
244 0.54189e+02 -0.66072e-01
245 0.20397e+02 -0.81824e-01
246 0.50241e+01 0.49850e+00
247 0.18246e+01 0.64492e+00
248 })
249 (type: [am=s]
250 {exp coef:0} = {
251 0.16417e+04 0.71340e-05
252 0.46492e+03 0.84500e-04
253 0.15128e+03 0.85919e-03
254 0.54189e+02 0.46478e-02
255 0.20397e+02 0.95811e-02
256 0.50241e+01 -0.84066e-01
257 0.18246e+01 -0.23124e+00
258 0.35871e+00 0.62350e+00
259 })
260 (type: [am=s]
261 {exp coef:0} = {
262 0.12887e+00 0.10000e+01
263 })
264 (type: [am=p]
265 {exp coef:0} = {
266 0.36624e+03 0.40977e-02
267 0.85931e+02 0.31956e-01
268 0.27172e+02 0.13326e+00
269 0.98685e+01 0.33228e+00
270 0.37533e+01 0.45335e+00
271 0.14302e+01 0.25058e+00
272 })
273 (type: [am=p]
274 {exp coef:0} = {
275 0.85931e+02 0.12506e-03
276 0.27172e+02 -0.12166e-02
277 0.98685e+01 -0.31813e-02
278 0.37533e+01 -0.21475e-01
279 0.14302e+01 0.69991e-01
280 0.38653e+00 0.56081e+00
281 })
282 (type: [am=p]
283 {exp coef:0} = {
284 0.11146e+00 0.10000e+01
285 })
286 (type: [(am=d puream=1)]
287 {exp coef:0} = {
288 0.50000e+00 0.10000e+01
289 })
290 ]
291 sulfur: "pc-1": [
292 (type: [am=s]
293 {exp coef:0} = {
294 0.55510e+05 0.58899e-03
295 0.83267e+04 0.45460e-02
296 0.18956e+04 0.23335e-01
297 0.53677e+03 0.89965e-01
298 0.17467e+03 0.25486e+00
299 0.62578e+02 0.43998e+00
300 0.23573e+02 0.31549e+00
301 0.58908e+01 0.32826e-01
302 })
303 (type: [am=s]
304 {exp coef:0} = {
305 0.83267e+04 -0.20480e-04
306 0.18956e+04 -0.45429e-04
307 0.53677e+03 -0.17937e-02
308 0.17467e+03 -0.97252e-02
309 0.62578e+02 -0.66399e-01
310 0.23573e+02 -0.85502e-01
311 0.58908e+01 0.49588e+00
312 0.21852e+01 0.64988e+00
313 })
314 (type: [am=s]
315 {exp coef:0} = {
316 0.18956e+04 0.83461e-05
317 0.53677e+03 0.98306e-04
318 0.17467e+03 0.10040e-02
319 0.62578e+02 0.54409e-02
320 0.23573e+02 0.11400e-01
321 0.58908e+01 -0.95134e-01
322 0.21852e+01 -0.24735e+00
323 0.45282e+00 0.63973e+00
324 })
325 (type: [am=s]
326 {exp coef:0} = {
327 0.16202e+00 0.10000e+01
328 })
329 (type: [am=p]
330 {exp coef:0} = {
331 0.39545e+03 0.46266e-02
332 0.92834e+02 0.35898e-01
333 0.29266e+02 0.14854e+00
334 0.10595e+02 0.35878e+00
335 0.40272e+01 0.45417e+00
336 0.15484e+01 0.20545e+00
337 })
338 (type: [am=p]
339 {exp coef:0} = {
340 0.92834e+02 0.10934e-03
341 0.29266e+02 -0.16358e-02
342 0.10595e+02 -0.50632e-02
343 0.40272e+01 -0.23960e-01
344 0.15484e+01 0.10388e+00
345 0.46134e+00 0.58063e+00
346 })
347 (type: [am=p]
348 {exp coef:0} = {
349 0.13131e+00 0.10000e+01
350 })
351 (type: [(am=d puream=1)]
352 {exp coef:0} = {
353 0.55000e+00 0.10000e+01
354 })
355 ]
356 chlorine: "pc-1": [
357 (type: [am=s]
358 {exp coef:0} = {
359 0.63474e+05 0.58028e-03
360 0.95213e+04 0.44792e-02
361 0.21674e+04 0.23000e-01
362 0.61374e+03 0.88815e-01
363 0.19972e+03 0.25258e+00
364 0.71564e+02 0.43921e+00
365 0.26979e+02 0.31868e+00
366 0.68260e+01 0.34348e-01
367 })
368 (type: [am=s]
369 {exp coef:0} = {
370 0.95213e+04 -0.19824e-04
371 0.21674e+04 -0.47199e-04
372 0.61374e+03 -0.17713e-02
373 0.19972e+03 -0.98068e-02
374 0.71564e+02 -0.66719e-01
375 0.26979e+02 -0.88711e-01
376 0.68260e+01 0.49396e+00
377 0.25767e+01 0.65392e+00
378 })
379 (type: [am=s]
380 {exp coef:0} = {
381 0.21674e+04 0.90584e-05
382 0.61374e+03 0.10695e-03
383 0.19972e+03 0.10981e-02
384 0.71564e+02 0.59898e-02
385 0.26979e+02 0.12762e-01
386 0.68260e+01 -0.10307e+00
387 0.25767e+01 -0.25941e+00
388 0.55752e+00 0.64899e+00
389 })
390 (type: [am=s]
391 {exp coef:0} = {
392 0.19825e+00 0.10000e+01
393 })
394 (type: [am=p]
395 {exp coef:0} = {
396 0.41312e+03 0.54251e-02
397 0.97054e+02 0.41644e-01
398 0.30482e+02 0.16990e+00
399 0.10962e+02 0.39275e+00
400 0.41276e+01 0.45045e+00
401 0.15338e+01 0.15308e+00
402 })
403 (type: [am=p]
404 {exp coef:0} = {
405 0.30482e+02 -0.21441e-02
406 0.10962e+02 -0.91298e-02
407 0.41276e+01 -0.19906e-01
408 0.15338e+01 0.15582e+00
409 0.51439e+00 0.58772e+00
410 })
411 (type: [am=p]
412 {exp coef:0} = {
413 0.15026e+00 0.10000e+01
414 })
415 (type: [(am=d puream=1)]
416 {exp coef:0} = {
417 0.60000e+00 0.10000e+01
418 })
419 ]
420)
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