source: ThirdParty/mpqc_open/lib/basis/pc-2.kv@ 482400e

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 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
Last change on this file since 482400e 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: 12.0 KB
Line 
1basis: (
2 hydrogen: "pc-2": [
3 (type: [am=s]
4 {exp coef:0} = {
5 0.75423e+02 0.24065e-02
6 0.11350e+02 0.18487e-01
7 0.25993e+01 0.89742e-01
8 0.73513e+00 0.28111e+00
9 })
10 (type: [am=s]
11 {exp coef:0} = {
12 0.23167e+00 0.10000e+01
13 })
14 (type: [am=s]
15 {exp coef:0} = {
16 0.74147e-01 0.10000e+01
17 })
18 (type: [am=p]
19 {exp coef:0} = {
20 0.16000e+01 0.10000e+01
21 })
22 (type: [am=p]
23 {exp coef:0} = {
24 0.45000e+00 0.10000e+01
25 })
26 (type: [(am=d puream=1)]
27 {exp coef:0} = {
28 0.12500e+01 0.10000e+01
29 })
30 ]
31 carbon: "pc-2": [
32 (type: [am=s]
33 {exp coef:0} = {
34 0.78571e+04 0.56822e-03
35 0.11787e+04 0.43912e-02
36 0.26832e+03 0.22503e-01
37 0.75948e+02 0.86643e-01
38 0.24559e+02 0.24406e+00
39 0.86212e+01 0.44133e+00
40 0.31278e+01 0.35342e+00
41 })
42 (type: [am=s]
43 {exp coef:0} = {
44 0.11787e+04 0.96183e-06
45 0.26832e+03 0.62126e-04
46 0.75948e+02 0.77125e-03
47 0.24559e+02 0.73217e-02
48 0.86212e+01 0.39106e-01
49 0.31278e+01 0.89222e-01
50 0.82202e+00 -0.21859e+00
51 })
52 (type: [am=s]
53 {exp coef:0} = {
54 0.33017e+00 0.10000e+01
55 })
56 (type: [am=s]
57 {exp coef:0} = {
58 0.11463e+00 0.10000e+01
59 })
60 (type: [am=p]
61 {exp coef:0} = {
62 0.33775e+02 0.59791e-02
63 0.76766e+01 0.43276e-01
64 0.22357e+01 0.16125e+00
65 0.76447e+00 0.36373e+00
66 })
67 (type: [am=p]
68 {exp coef:0} = {
69 0.26232e+00 0.10000e+01
70 })
71 (type: [am=p]
72 {exp coef:0} = {
73 0.84638e-01 0.10000e+01
74 })
75 (type: [(am=d puream=1)]
76 {exp coef:0} = {
77 0.14000e+01 0.10000e+01
78 })
79 (type: [(am=d puream=1)]
80 {exp coef:0} = {
81 0.45000e+00 0.10000e+01
82 })
83 (type: [(am=f puream=1)]
84 {exp coef:0} = {
85 0.95000e+00 0.10000e+01
86 })
87 ]
88 nitrogen: "pc-2": [
89 (type: [am=s]
90 {exp coef:0} = {
91 0.11101e+05 0.54570e-03
92 0.16653e+04 0.42181e-02
93 0.37908e+03 0.21645e-01
94 0.10730e+03 0.83776e-01
95 0.34747e+02 0.23881e+00
96 0.12249e+02 0.43994e+00
97 0.44743e+01 0.36364e+00
98 })
99 (type: [am=s]
100 {exp coef:0} = {
101 0.16653e+04 0.15006e-05
102 0.37908e+03 0.58753e-04
103 0.10730e+03 0.77453e-03
104 0.34747e+02 0.72161e-02
105 0.12249e+02 0.39338e-01
106 0.44743e+01 0.90611e-01
107 0.12404e+01 -0.19882e+00
108 })
109 (type: [am=s]
110 {exp coef:0} = {
111 0.48743e+00 0.10000e+01
112 })
113 (type: [am=s]
114 {exp coef:0} = {
115 0.16484e+00 0.10000e+01
116 })
117 (type: [am=p]
118 {exp coef:0} = {
119 0.47934e+02 0.61706e-02
120 0.10999e+02 0.44260e-01
121 0.32472e+01 0.16825e+00
122 0.11114e+01 0.36848e+00
123 })
124 (type: [am=p]
125 {exp coef:0} = {
126 0.37988e+00 0.10000e+01
127 })
128 (type: [am=p]
129 {exp coef:0} = {
130 0.12068e+00 0.10000e+01
131 })
132 (type: [(am=d puream=1)]
133 {exp coef:0} = {
134 0.18000e+01 0.10000e+01
135 })
136 (type: [(am=d puream=1)]
137 {exp coef:0} = {
138 0.55000e+00 0.10000e+01
139 })
140 (type: [(am=f puream=1)]
141 {exp coef:0} = {
142 0.10200e+01 0.10000e+01
143 })
144 ]
145 oxygen: "pc-2": [
146 (type: [am=s]
147 {exp coef:0} = {
148 0.14782e+05 0.53516e-03
149 0.22173e+04 0.41373e-02
150 0.50474e+03 0.21244e-01
151 0.14287e+03 0.82447e-01
152 0.46300e+02 0.23670e+00
153 0.16337e+02 0.44028e+00
154 0.59828e+01 0.36473e+00
155 })
156 (type: [am=s]
157 {exp coef:0} = {
158 0.22173e+04 0.21421e-05
159 0.50474e+03 0.57894e-04
160 0.14287e+03 0.80314e-03
161 0.46300e+02 0.73144e-02
162 0.16337e+02 0.40696e-01
163 0.59828e+01 0.91877e-01
164 0.16718e+01 -0.21057e+00
165 })
166 (type: [am=s]
167 {exp coef:0} = {
168 0.64662e+00 0.10000e+01
169 })
170 (type: [am=s]
171 {exp coef:0} = {
172 0.21669e+00 0.10000e+01
173 })
174 (type: [am=p]
175 {exp coef:0} = {
176 0.60424e+02 0.68724e-02
177 0.13935e+02 0.49025e-01
178 0.41531e+01 0.18189e+00
179 0.14158e+01 0.37559e+00
180 })
181 (type: [am=p]
182 {exp coef:0} = {
183 0.47549e+00 0.10000e+01
184 })
185 (type: [am=p]
186 {exp coef:0} = {
187 0.14529e+00 0.10000e+01
188 })
189 (type: [(am=d puream=1)]
190 {exp coef:0} = {
191 0.22000e+01 0.10000e+01
192 })
193 (type: [(am=d puream=1)]
194 {exp coef:0} = {
195 0.65000e+00 0.10000e+01
196 })
197 (type: [(am=f puream=1)]
198 {exp coef:0} = {
199 0.11000e+01 0.10000e+01
200 })
201 ]
202 fluorine: "pc-2": [
203 (type: [am=s]
204 {exp coef:0} = {
205 0.19127e+05 0.52247e-03
206 0.28689e+04 0.40398e-02
207 0.65304e+03 0.20758e-01
208 0.18485e+03 0.80796e-01
209 0.59949e+02 0.23360e+00
210 0.21190e+02 0.43957e+00
211 0.77846e+01 0.37047e+00
212 })
213 (type: [am=s]
214 {exp coef:0} = {
215 0.28689e+04 0.23704e-05
216 0.65304e+03 0.56239e-04
217 0.18485e+03 0.80276e-03
218 0.59949e+02 0.72679e-02
219 0.21190e+02 0.40910e-01
220 0.77846e+01 0.93109e-01
221 0.22305e+01 -0.20301e+00
222 })
223 (type: [am=s]
224 {exp coef:0} = {
225 0.85409e+00 0.10000e+01
226 })
227 (type: [am=s]
228 {exp coef:0} = {
229 0.28336e+00 0.10000e+01
230 })
231 (type: [am=p]
232 {exp coef:0} = {
233 0.77639e+02 0.70197e-02
234 0.17965e+02 0.50148e-01
235 0.54005e+01 0.18513e+00
236 0.18423e+01 0.37517e+00
237 })
238 (type: [am=p]
239 {exp coef:0} = {
240 0.61532e+00 0.10000e+01
241 })
242 (type: [am=p]
243 {exp coef:0} = {
244 0.18489e+00 0.10000e+01
245 })
246 (type: [(am=d puream=1)]
247 {exp coef:0} = {
248 0.28000e+01 0.10000e+01
249 })
250 (type: [(am=d puream=1)]
251 {exp coef:0} = {
252 0.80000e+00 0.10000e+01
253 })
254 (type: [(am=f puream=1)]
255 {exp coef:0} = {
256 0.12000e+01 0.10000e+01
257 })
258 ]
259 silicon: "pc-2": [
260 (type: [am=s]
261 {exp coef:0} = {
262 0.12004e+06 0.16075e-03
263 0.17991e+05 0.12472e-02
264 0.40948e+04 0.65040e-02
265 0.11596e+04 0.26665e-01
266 0.37800e+03 0.88816e-01
267 0.13593e+03 0.22932e+00
268 0.52411e+02 0.40025e+00
269 0.20927e+02 0.33828e+00
270 0.77130e+01 0.65512e-01
271 })
272 (type: [am=s]
273 {exp coef:0} = {
274 0.40948e+04 -0.21124e-05
275 0.11596e+04 -0.69157e-04
276 0.37800e+03 -0.48080e-03
277 0.13593e+03 -0.41694e-02
278 0.52411e+02 -0.17674e-01
279 0.20927e+02 -0.42891e-01
280 0.77130e+01 0.45368e-01
281 0.31604e+01 0.13904e+00
282 })
283 (type: [am=s]
284 {exp coef:0} = {
285 0.40948e+04 0.39897e-05
286 0.11596e+04 0.50203e-04
287 0.37800e+03 0.57553e-03
288 0.13593e+03 0.41524e-02
289 0.52411e+02 0.20437e-01
290 0.20927e+02 0.46998e-01
291 0.77130e+01 -0.43986e-01
292 0.31604e+01 -0.33957e+00
293 0.12348e+01 -0.35038e+00
294 })
295 (type: [am=s]
296 {exp coef:0} = {
297 0.26775e+00 0.10000e+01
298 })
299 (type: [am=s]
300 {exp coef:0} = {
301 0.94067e-01 0.10000e+01
302 })
303 (type: [am=p]
304 {exp coef:0} = {
305 0.67713e+03 0.10925e-02
306 0.16067e+03 0.89601e-02
307 0.51585e+02 0.44744e-01
308 0.18948e+02 0.14748e+00
309 0.76163e+01 0.31480e+00
310 0.31317e+01 0.41339e+00
311 0.12703e+01 0.26440e+00
312 })
313 (type: [am=p]
314 {exp coef:0} = {
315 0.16067e+03 0.79014e-05
316 0.51585e+02 -0.13613e-03
317 0.18948e+02 -0.90378e-03
318 0.76163e+01 -0.55863e-02
319 0.31317e+01 -0.10141e-01
320 0.12703e+01 0.18661e-01
321 0.43332e+00 0.28890e+00
322 })
323 (type: [am=p]
324 {exp coef:0} = {
325 0.16088e+00 0.10000e+01
326 })
327 (type: [am=p]
328 {exp coef:0} = {
329 0.54883e-01 0.10000e+01
330 })
331 (type: [(am=d puream=1)]
332 {exp coef:0} = {
333 0.16800e+01 0.10000e+01
334 })
335 (type: [(am=d puream=1)]
336 {exp coef:0} = {
337 0.38000e+00 0.10000e+01
338 })
339 (type: [(am=f puream=1)]
340 {exp coef:0} = {
341 0.54000e+00 0.10000e+01
342 })
343 ]
344 phosphorus: "pc-2": [
345 (type: [am=s]
346 {exp coef:0} = {
347 0.14568e+06 0.15016e-03
348 0.21836e+05 0.11650e-02
349 0.49699e+04 0.60798e-02
350 0.14073e+04 0.24968e-01
351 0.45878e+03 0.83637e-01
352 0.16508e+03 0.21863e+00
353 0.63744e+02 0.39234e+00
354 0.25598e+02 0.35038e+00
355 0.99307e+01 0.77287e-01
356 })
357 (type: [am=s]
358 {exp coef:0} = {
359 0.14073e+04 -0.87601e-04
360 0.45878e+03 -0.52745e-03
361 0.16508e+03 -0.49575e-02
362 0.63744e+02 -0.20535e-01
363 0.25598e+02 -0.55030e-01
364 0.99307e+01 0.41583e-01
365 0.39686e+01 0.17029e+00
366 })
367 (type: [am=s]
368 {exp coef:0} = {
369 0.14073e+04 0.30955e-04
370 0.45878e+03 0.35776e-03
371 0.16508e+03 0.26123e-02
372 0.63744e+02 0.13204e-01
373 0.25598e+02 0.32848e-01
374 0.99307e+01 -0.18182e-01
375 0.39686e+01 -0.25722e+00
376 0.15565e+01 -0.30682e+00
377 })
378 (type: [am=s]
379 {exp coef:0} = {
380 0.35404e+00 0.10000e+01
381 })
382 (type: [am=s]
383 {exp coef:0} = {
384 0.12394e+00 0.10000e+01
385 })
386 (type: [am=p]
387 {exp coef:0} = {
388 0.82623e+03 0.10225e-02
389 0.19602e+03 0.84472e-02
390 0.62951e+02 0.42664e-01
391 0.23222e+02 0.14239e+00
392 0.93885e+01 0.31059e+00
393 0.38997e+01 0.41672e+00
394 0.16048e+01 0.26618e+00
395 })
396 (type: [am=p]
397 {exp coef:0} = {
398 0.19602e+03 0.41082e-05
399 0.62951e+02 -0.15057e-03
400 0.23222e+02 -0.11141e-02
401 0.93885e+01 -0.64942e-02
402 0.38997e+01 -0.12469e-01
403 0.16048e+01 0.23458e-01
404 0.56053e+00 0.32270e+00
405 })
406 (type: [am=p]
407 {exp coef:0} = {
408 0.21175e+00 0.10000e+01
409 })
410 (type: [am=p]
411 {exp coef:0} = {
412 0.73486e-01 0.10000e+01
413 })
414 (type: [(am=d puream=1)]
415 {exp coef:0} = {
416 0.18900e+01 0.10000e+01
417 })
418 (type: [(am=d puream=1)]
419 {exp coef:0} = {
420 0.43000e+00 0.10000e+01
421 })
422 (type: [(am=f puream=1)]
423 {exp coef:0} = {
424 0.60000e+00 0.10000e+01
425 })
426 ]
427 sulfur: "pc-2": [
428 (type: [am=s]
429 {exp coef:0} = {
430 0.17203e+06 0.14353e-03
431 0.25783e+05 0.11137e-02
432 0.58682e+04 0.58143e-02
433 0.16617e+04 0.23903e-01
434 0.54175e+03 0.80354e-01
435 0.19501e+03 0.21175e+00
436 0.75396e+02 0.38664e+00
437 0.30407e+02 0.35747e+00
438 0.12121e+02 0.86131e-01
439 })
440 (type: [am=s]
441 {exp coef:0} = {
442 0.16617e+04 -0.90480e-04
443 0.54175e+03 -0.50105e-03
444 0.19501e+03 -0.49510e-02
445 0.75396e+02 -0.20252e-01
446 0.30407e+02 -0.57388e-01
447 0.12121e+02 0.34847e-01
448 0.47777e+01 0.16833e+00
449 })
450 (type: [am=s]
451 {exp coef:0} = {
452 0.16617e+04 0.28367e-04
453 0.54175e+03 0.32591e-03
454 0.19501e+03 0.24131e-02
455 0.75396e+02 0.12352e-01
456 0.30407e+02 0.32119e-01
457 0.12121e+02 -0.11611e-01
458 0.47777e+01 -0.25542e+00
459 0.18906e+01 -0.31384e+00
460 })
461 (type: [am=s]
462 {exp coef:0} = {
463 0.44686e+00 0.10000e+01
464 })
465 (type: [am=s]
466 {exp coef:0} = {
467 0.15621e+00 0.10000e+01
468 })
469 (type: [am=p]
470 {exp coef:0} = {
471 0.96812e+03 0.10048e-02
472 0.22970e+03 0.83313e-02
473 0.73833e+02 0.42260e-01
474 0.27312e+02 0.14206e+00
475 0.11074e+02 0.31256e+00
476 0.46307e+01 0.41933e+00
477 0.19299e+01 0.25924e+00
478 })
479 (type: [am=p]
480 {exp coef:0} = {
481 0.22970e+03 -0.80693e-05
482 0.73833e+02 -0.16943e-03
483 0.27312e+02 -0.15243e-02
484 0.11074e+02 -0.71993e-02
485 0.46307e+01 -0.16113e-01
486 0.19299e+01 0.34234e-01
487 0.68783e+00 0.35518e+00
488 })
489 (type: [am=p]
490 {exp coef:0} = {
491 0.25663e+00 0.10000e+01
492 })
493 (type: [am=p]
494 {exp coef:0} = {
495 0.87251e-01 0.10000e+01
496 })
497 (type: [(am=d puream=1)]
498 {exp coef:0} = {
499 0.21000e+01 0.10000e+01
500 })
501 (type: [(am=d puream=1)]
502 {exp coef:0} = {
503 0.48000e+00 0.10000e+01
504 })
505 (type: [(am=f puream=1)]
506 {exp coef:0} = {
507 0.66000e+00 0.10000e+01
508 })
509 ]
510 chlorine: "pc-2": [
511 (type: [am=s]
512 {exp coef:0} = {
513 0.20115e+06 0.13753e-03
514 0.30146e+05 0.10671e-02
515 0.68610e+04 0.55737e-02
516 0.19428e+04 0.22935e-01
517 0.63342e+03 0.77354e-01
518 0.22810e+03 0.20534e+00
519 0.88288e+02 0.38093e+00
520 0.35750e+02 0.36361e+00
521 0.14571e+02 0.95182e-01
522 })
523 (type: [am=s]
524 {exp coef:0} = {
525 0.19428e+04 -0.94653e-04
526 0.63342e+03 -0.48337e-03
527 0.22810e+03 -0.50009e-02
528 0.88288e+02 -0.20230e-01
529 0.35750e+02 -0.60209e-01
530 0.14571e+02 0.29195e-01
531 0.56580e+01 0.16993e+00
532 })
533 (type: [am=s]
534 {exp coef:0} = {
535 0.19428e+04 0.24868e-04
536 0.63342e+03 0.28967e-03
537 0.22810e+03 0.21513e-02
538 0.88288e+02 0.11195e-01
539 0.35750e+02 0.30180e-01
540 0.14571e+02 -0.59456e-02
541 0.56580e+01 -0.24702e+00
542 0.22554e+01 -0.31412e+00
543 })
544 (type: [am=s]
545 {exp coef:0} = {
546 0.54947e+00 0.10000e+01
547 })
548 (type: [am=s]
549 {exp coef:0} = {
550 0.19126e+00 0.10000e+01
551 })
552 (type: [am=p]
553 {exp coef:0} = {
554 0.11299e+04 0.97621e-03
555 0.26806e+03 0.81260e-02
556 0.86222e+02 0.41433e-01
557 0.31979e+02 0.14035e+00
558 0.13008e+02 0.31207e+00
559 0.54766e+01 0.42099e+00
560 0.23090e+01 0.25664e+00
561 })
562 (type: [am=p]
563 {exp coef:0} = {
564 0.26806e+03 -0.11596e-04
565 0.86222e+02 -0.18289e-03
566 0.31979e+02 -0.17170e-02
567 0.13008e+02 -0.78974e-02
568 0.54766e+01 -0.18237e-01
569 0.23090e+01 0.40035e-01
570 0.84601e+00 0.36717e+00
571 })
572 (type: [am=p]
573 {exp coef:0} = {
574 0.31659e+00 0.10000e+01
575 })
576 (type: [am=p]
577 {exp coef:0} = {
578 0.10716e+00 0.10000e+01
579 })
580 (type: [(am=d puream=1)]
581 {exp coef:0} = {
582 0.23100e+01 0.10000e+01
583 })
584 (type: [(am=d puream=1)]
585 {exp coef:0} = {
586 0.52000e+00 0.10000e+01
587 })
588 (type: [(am=f puream=1)]
589 {exp coef:0} = {
590 0.72000e+00 0.10000e+01
591 })
592 ]
593)
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