source: ThirdParty/mpqc_open/lib/basis/aug-cc-pcv5z.kv@ 536b13

Action_Thermostats Add_AtomRandomPerturbation Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 536b13 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: 23.7 KB
Line 
1%BASIS "aug-cc-pCV5Z" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5%H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
6%He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
7%Li : Unofficial set from D. Feller.
8%B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
9%Na - Mg: Unofficial set from D. Feller.
10%Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
11%Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
12%Elements References
13%-------- ----------
14% B - Na: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
15% T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
16%Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
17%Elements References
18%-------- ---------
19% H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
20% Diffuse s exponent - S. Mielke
21% He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
22% B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
23% 6769 (1992).
24%Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
25%
26%
27% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
28% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
29% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
30 boron: "aug-cc-pCV5Z": [
31 (type: [am = s am = s]
32 {exp coef:0 coef:1} = {
33 68260.000000 0.24000000000E-04 -0.50000000000E-05
34 10230.000000 0.18500000000E-03 -0.37000000000E-04
35 2328.0000000 0.97000000000E-03 -0.19600000000E-03
36 660.40000000 0.40560000000E-02 -0.82400000000E-03
37 216.20000000 0.14399000000E-01 -0.29230000000E-02
38 78.600000000 0.43901000000E-01 -0.91380000000E-02
39 30.980000000 0.11305700000 -0.24105000000E-01
40 12.960000000 0.23382500000 -0.54755000000E-01
41 5.6590000000 0.35396000000 -0.96943000000E-01
42 2.5560000000 0.30154700000 -0.13748500000
43 })
44 (type: [am = s]
45 {exp coef:0} = {
46 1.1750000000 1.0000000000
47 })
48 (type: [am = s]
49 {exp coef:0} = {
50 0.42490000000 1.0000000000
51 })
52 (type: [am = s]
53 {exp coef:0} = {
54 0.17120000000 1.0000000000
55 })
56 (type: [am = s]
57 {exp coef:0} = {
58 0.69130000000E-01 1.0000000000
59 })
60 (type: [am = s]
61 {exp coef:0} = {
62 6.4110000000 1.0000000000
63 })
64 (type: [am = s]
65 {exp coef:0} = {
66 14.521000000 1.0000000000
67 })
68 (type: [am = s]
69 {exp coef:0} = {
70 32.890000000 1.0000000000
71 })
72 (type: [am = s]
73 {exp coef:0} = {
74 74.496000000 1.0000000000
75 })
76 (type: [am = s]
77 {exp coef:0} = {
78 0.26100000000E-01 1.0000000000
79 })
80 (type: [am = p]
81 {exp coef:0} = {
82 66.440000000 0.83800000000E-03
83 15.710000000 0.64090000000E-02
84 4.9360000000 0.28081000000E-01
85 1.7700000000 0.92152000000E-01
86 })
87 (type: [am = p]
88 {exp coef:0} = {
89 0.70080000000 1.0000000000
90 })
91 (type: [am = p]
92 {exp coef:0} = {
93 0.29010000000 1.0000000000
94 })
95 (type: [am = p]
96 {exp coef:0} = {
97 0.12110000000 1.0000000000
98 })
99 (type: [am = p]
100 {exp coef:0} = {
101 0.49730000000E-01 1.0000000000
102 })
103 (type: [am = p]
104 {exp coef:0} = {
105 5.1720000000 1.0000000000
106 })
107 (type: [am = p]
108 {exp coef:0} = {
109 13.225000000 1.0000000000
110 })
111 (type: [am = p]
112 {exp coef:0} = {
113 33.816000000 1.0000000000
114 })
115 (type: [am = p]
116 {exp coef:0} = {
117 86.467000000 1.0000000000
118 })
119 (type: [am = p]
120 {exp coef:0} = {
121 0.15700000000E-01 1.0000000000
122 })
123 (type: [(am = d puream = 1)]
124 {exp coef:0} = {
125 2.0100000000 1.0000000000
126 })
127 (type: [(am = d puream = 1)]
128 {exp coef:0} = {
129 0.79600000000 1.0000000000
130 })
131 (type: [(am = d puream = 1)]
132 {exp coef:0} = {
133 0.31600000000 1.0000000000
134 })
135 (type: [(am = d puream = 1)]
136 {exp coef:0} = {
137 0.12500000000 1.0000000000
138 })
139 (type: [(am = d puream = 1)]
140 {exp coef:0} = {
141 7.0660000000 1.0000000000
142 })
143 (type: [(am = d puream = 1)]
144 {exp coef:0} = {
145 19.721000000 1.0000000000
146 })
147 (type: [(am = d puream = 1)]
148 {exp coef:0} = {
149 55.042000000 1.0000000000
150 })
151 (type: [(am = d puream = 1)]
152 {exp coef:0} = {
153 0.43100000000E-01 1.0000000000
154 })
155 (type: [(am = f puream = 1)]
156 {exp coef:0} = {
157 1.2150000000 1.0000000000
158 })
159 (type: [(am = f puream = 1)]
160 {exp coef:0} = {
161 0.52500000000 1.0000000000
162 })
163 (type: [(am = f puream = 1)]
164 {exp coef:0} = {
165 0.22700000000 1.0000000000
166 })
167 (type: [(am = f puream = 1)]
168 {exp coef:0} = {
169 9.9940000000 1.0000000000
170 })
171 (type: [(am = f puream = 1)]
172 {exp coef:0} = {
173 33.090000000 1.0000000000
174 })
175 (type: [(am = f puream = 1)]
176 {exp coef:0} = {
177 0.84300000000E-01 1.0000000000
178 })
179 (type: [(am = g puream = 1)]
180 {exp coef:0} = {
181 1.1240000000 1.0000000000
182 })
183 (type: [(am = g puream = 1)]
184 {exp coef:0} = {
185 0.46100000000 1.0000000000
186 })
187 (type: [(am = g puream = 1)]
188 {exp coef:0} = {
189 24.020000000 1.0000000000
190 })
191 (type: [(am = g puream = 1)]
192 {exp coef:0} = {
193 0.20200000000 1.0000000000
194 })
195 (type: [(am = h puream = 1)]
196 {exp coef:0} = {
197 0.83400000000 1.0000000000
198 })
199 (type: [(am = h puream = 1)]
200 {exp coef:0} = {
201 0.38400000000 1.0000000000
202 })
203 ]
204%
205% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
206% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
207% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
208 carbon: "aug-cc-pCV5Z": [
209 (type: [am = s am = s]
210 {exp coef:0 coef:1} = {
211 96770.000000 0.25000000000E-04 -0.50000000000E-05
212 14500.000000 0.19000000000E-03 -0.41000000000E-04
213 3300.0000000 0.10000000000E-02 -0.21300000000E-03
214 935.80000000 0.41830000000E-02 -0.89700000000E-03
215 306.20000000 0.14859000000E-01 -0.31870000000E-02
216 111.30000000 0.45301000000E-01 -0.99610000000E-02
217 43.900000000 0.11650400000 -0.26375000000E-01
218 18.400000000 0.24024900000 -0.60001000000E-01
219 8.0540000000 0.35879900000 -0.10682500000
220 3.6370000000 0.29394100000 -0.14416600000
221 })
222 (type: [am = s]
223 {exp coef:0} = {
224 1.6560000000 1.0000000000
225 })
226 (type: [am = s]
227 {exp coef:0} = {
228 0.63330000000 1.0000000000
229 })
230 (type: [am = s]
231 {exp coef:0} = {
232 0.25450000000 1.0000000000
233 })
234 (type: [am = s]
235 {exp coef:0} = {
236 0.10190000000 1.0000000000
237 })
238 (type: [am = s]
239 {exp coef:0} = {
240 9.1850000000 1.0000000000
241 })
242 (type: [am = s]
243 {exp coef:0} = {
244 20.795000000 1.0000000000
245 })
246 (type: [am = s]
247 {exp coef:0} = {
248 47.080000000 1.0000000000
249 })
250 (type: [am = s]
251 {exp coef:0} = {
252 106.58800000 1.0000000000
253 })
254 (type: [am = s]
255 {exp coef:0} = {
256 0.39400000000E-01 1.0000000000
257 })
258 (type: [am = p]
259 {exp coef:0} = {
260 101.80000000 0.89100000000E-03
261 24.040000000 0.69760000000E-02
262 7.5710000000 0.31669000000E-01
263 2.7320000000 0.10400600000
264 })
265 (type: [am = p]
266 {exp coef:0} = {
267 1.0850000000 1.0000000000
268 })
269 (type: [am = p]
270 {exp coef:0} = {
271 0.44960000000 1.0000000000
272 })
273 (type: [am = p]
274 {exp coef:0} = {
275 0.18760000000 1.0000000000
276 })
277 (type: [am = p]
278 {exp coef:0} = {
279 0.76060000000E-01 1.0000000000
280 })
281 (type: [am = p]
282 {exp coef:0} = {
283 7.6680000000 1.0000000000
284 })
285 (type: [am = p]
286 {exp coef:0} = {
287 19.484000000 1.0000000000
288 })
289 (type: [am = p]
290 {exp coef:0} = {
291 49.510000000 1.0000000000
292 })
293 (type: [am = p]
294 {exp coef:0} = {
295 125.80400000 1.0000000000
296 })
297 (type: [am = p]
298 {exp coef:0} = {
299 0.27200000000E-01 1.0000000000
300 })
301 (type: [(am = d puream = 1)]
302 {exp coef:0} = {
303 3.1340000000 1.0000000000
304 })
305 (type: [(am = d puream = 1)]
306 {exp coef:0} = {
307 1.2330000000 1.0000000000
308 })
309 (type: [(am = d puream = 1)]
310 {exp coef:0} = {
311 0.48500000000 1.0000000000
312 })
313 (type: [(am = d puream = 1)]
314 {exp coef:0} = {
315 0.19100000000 1.0000000000
316 })
317 (type: [(am = d puream = 1)]
318 {exp coef:0} = {
319 10.009000000 1.0000000000
320 })
321 (type: [(am = d puream = 1)]
322 {exp coef:0} = {
323 28.065000000 1.0000000000
324 })
325 (type: [(am = d puream = 1)]
326 {exp coef:0} = {
327 78.695000000 1.0000000000
328 })
329 (type: [(am = d puream = 1)]
330 {exp coef:0} = {
331 0.70100000000E-01 1.0000000000
332 })
333 (type: [(am = f puream = 1)]
334 {exp coef:0} = {
335 2.0060000000 1.0000000000
336 })
337 (type: [(am = f puream = 1)]
338 {exp coef:0} = {
339 0.83800000000 1.0000000000
340 })
341 (type: [(am = f puream = 1)]
342 {exp coef:0} = {
343 0.35000000000 1.0000000000
344 })
345 (type: [(am = f puream = 1)]
346 {exp coef:0} = {
347 11.693000000 1.0000000000
348 })
349 (type: [(am = f puream = 1)]
350 {exp coef:0} = {
351 41.569000000 1.0000000000
352 })
353 (type: [(am = f puream = 1)]
354 {exp coef:0} = {
355 0.13800000000 1.0000000000
356 })
357 (type: [(am = g puream = 1)]
358 {exp coef:0} = {
359 1.7530000000 1.0000000000
360 })
361 (type: [(am = g puream = 1)]
362 {exp coef:0} = {
363 0.67800000000 1.0000000000
364 })
365 (type: [(am = g puream = 1)]
366 {exp coef:0} = {
367 32.780000000 1.0000000000
368 })
369 (type: [(am = g puream = 1)]
370 {exp coef:0} = {
371 0.31900000000 1.0000000000
372 })
373 (type: [(am = h puream = 1)]
374 {exp coef:0} = {
375 1.2590000000 1.0000000000
376 })
377 (type: [(am = h puream = 1)]
378 {exp coef:0} = {
379 0.58600000000 1.0000000000
380 })
381 ]
382%
383% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
384% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
385% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
386 nitrogen: "aug-cc-pCV5Z": [
387 (type: [am = s am = s]
388 {exp coef:0 coef:1} = {
389 129200.00000 0.25000000000E-04 -0.60000000000E-05
390 19350.000000 0.19700000000E-03 -0.43000000000E-04
391 4404.0000000 0.10320000000E-02 -0.22700000000E-03
392 1248.0000000 0.43250000000E-02 -0.95800000000E-03
393 408.00000000 0.15380000000E-01 -0.34160000000E-02
394 148.20000000 0.46867000000E-01 -0.10667000000E-01
395 58.500000000 0.12011600000 -0.28279000000E-01
396 24.590000000 0.24569500000 -0.64020000000E-01
397 10.810000000 0.36137900000 -0.11393200000
398 4.8820000000 0.28728300000 -0.14699500000
399 })
400 (type: [am = s]
401 {exp coef:0} = {
402 2.1950000000 1.0000000000
403 })
404 (type: [am = s]
405 {exp coef:0} = {
406 0.87150000000 1.0000000000
407 })
408 (type: [am = s]
409 {exp coef:0} = {
410 0.35040000000 1.0000000000
411 })
412 (type: [am = s]
413 {exp coef:0} = {
414 0.13970000000 1.0000000000
415 })
416 (type: [am = s]
417 {exp coef:0} = {
418 12.275000000 1.0000000000
419 })
420 (type: [am = s]
421 {exp coef:0} = {
422 27.827000000 1.0000000000
423 })
424 (type: [am = s]
425 {exp coef:0} = {
426 63.085000000 1.0000000000
427 })
428 (type: [am = s]
429 {exp coef:0} = {
430 143.01300000 1.0000000000
431 })
432 (type: [am = s]
433 {exp coef:0} = {
434 0.51800000000E-01 1.0000000000
435 })
436 (type: [am = p]
437 {exp coef:0} = {
438 147.00000000 0.89200000000E-03
439 34.760000000 0.70820000000E-02
440 11.000000000 0.32816000000E-01
441 3.9950000000 0.10820900000
442 })
443 (type: [am = p]
444 {exp coef:0} = {
445 1.5870000000 1.0000000000
446 })
447 (type: [am = p]
448 {exp coef:0} = {
449 0.65330000000 1.0000000000
450 })
451 (type: [am = p]
452 {exp coef:0} = {
453 0.26860000000 1.0000000000
454 })
455 (type: [am = p]
456 {exp coef:0} = {
457 0.10670000000 1.0000000000
458 })
459 (type: [am = p]
460 {exp coef:0} = {
461 10.760000000 1.0000000000
462 })
463 (type: [am = p]
464 {exp coef:0} = {
465 27.180000000 1.0000000000
466 })
467 (type: [am = p]
468 {exp coef:0} = {
469 68.656000000 1.0000000000
470 })
471 (type: [am = p]
472 {exp coef:0} = {
473 173.42500000 1.0000000000
474 })
475 (type: [am = p]
476 {exp coef:0} = {
477 0.36900000000E-01 1.0000000000
478 })
479 (type: [(am = d puream = 1)]
480 {exp coef:0} = {
481 4.6470000000 1.0000000000
482 })
483 (type: [(am = d puream = 1)]
484 {exp coef:0} = {
485 1.8130000000 1.0000000000
486 })
487 (type: [(am = d puream = 1)]
488 {exp coef:0} = {
489 0.70700000000 1.0000000000
490 })
491 (type: [(am = d puream = 1)]
492 {exp coef:0} = {
493 0.27600000000 1.0000000000
494 })
495 (type: [(am = d puream = 1)]
496 {exp coef:0} = {
497 14.053000000 1.0000000000
498 })
499 (type: [(am = d puream = 1)]
500 {exp coef:0} = {
501 39.081000000 1.0000000000
502 })
503 (type: [(am = d puream = 1)]
504 {exp coef:0} = {
505 108.68500000 1.0000000000
506 })
507 (type: [(am = d puream = 1)]
508 {exp coef:0} = {
509 0.97100000000E-01 1.0000000000
510 })
511 (type: [(am = f puream = 1)]
512 {exp coef:0} = {
513 2.9420000000 1.0000000000
514 })
515 (type: [(am = f puream = 1)]
516 {exp coef:0} = {
517 1.2040000000 1.0000000000
518 })
519 (type: [(am = f puream = 1)]
520 {exp coef:0} = {
521 0.49300000000 1.0000000000
522 })
523 (type: [(am = f puream = 1)]
524 {exp coef:0} = {
525 14.357000000 1.0000000000
526 })
527 (type: [(am = f puream = 1)]
528 {exp coef:0} = {
529 52.690000000 1.0000000000
530 })
531 (type: [(am = f puream = 1)]
532 {exp coef:0} = {
533 0.19200000000 1.0000000000
534 })
535 (type: [(am = g puream = 1)]
536 {exp coef:0} = {
537 2.5110000000 1.0000000000
538 })
539 (type: [(am = g puream = 1)]
540 {exp coef:0} = {
541 0.94200000000 1.0000000000
542 })
543 (type: [(am = g puream = 1)]
544 {exp coef:0} = {
545 41.120000000 1.0000000000
546 })
547 (type: [(am = g puream = 1)]
548 {exp coef:0} = {
549 0.43600000000 1.0000000000
550 })
551 (type: [(am = h puream = 1)]
552 {exp coef:0} = {
553 1.7680000000 1.0000000000
554 })
555 (type: [(am = h puream = 1)]
556 {exp coef:0} = {
557 0.78800000000 1.0000000000
558 })
559 ]
560%
561% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
562% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
563% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
564 oxygen: "aug-cc-pCV5Z": [
565 (type: [am = s am = s]
566 {exp coef:0 coef:1} = {
567 164200.00000 0.26000000000E-04 -0.60000000000E-05
568 24590.000000 0.20500000000E-03 -0.46000000000E-04
569 5592.0000000 0.10760000000E-02 -0.24400000000E-03
570 1582.0000000 0.45220000000E-02 -0.10310000000E-02
571 516.10000000 0.16108000000E-01 -0.36880000000E-02
572 187.20000000 0.49085000000E-01 -0.11514000000E-01
573 73.930000000 0.12485700000 -0.30435000000E-01
574 31.220000000 0.25168600000 -0.68147000000E-01
575 13.810000000 0.36242000000 -0.12036800000
576 6.2560000000 0.27905100000 -0.14826000000
577 })
578 (type: [am = s]
579 {exp coef:0} = {
580 2.7760000000 1.0000000000
581 })
582 (type: [am = s]
583 {exp coef:0} = {
584 1.1380000000 1.0000000000
585 })
586 (type: [am = s]
587 {exp coef:0} = {
588 0.46000000000 1.0000000000
589 })
590 (type: [am = s]
591 {exp coef:0} = {
592 0.18290000000 1.0000000000
593 })
594 (type: [am = s]
595 {exp coef:0} = {
596 15.645000000 1.0000000000
597 })
598 (type: [am = s]
599 {exp coef:0} = {
600 35.874000000 1.0000000000
601 })
602 (type: [am = s]
603 {exp coef:0} = {
604 82.259000000 1.0000000000
605 })
606 (type: [am = s]
607 {exp coef:0} = {
608 188.62000000 1.0000000000
609 })
610 (type: [am = s]
611 {exp coef:0} = {
612 0.65500000000E-01 1.0000000000
613 })
614 (type: [am = p]
615 {exp coef:0} = {
616 195.50000000 0.91800000000E-03
617 46.160000000 0.73880000000E-02
618 14.580000000 0.34958000000E-01
619 5.2960000000 0.11543100000
620 })
621 (type: [am = p]
622 {exp coef:0} = {
623 2.0940000000 1.0000000000
624 })
625 (type: [am = p]
626 {exp coef:0} = {
627 0.84710000000 1.0000000000
628 })
629 (type: [am = p]
630 {exp coef:0} = {
631 0.33680000000 1.0000000000
632 })
633 (type: [am = p]
634 {exp coef:0} = {
635 0.12850000000 1.0000000000
636 })
637 (type: [am = p]
638 {exp coef:0} = {
639 14.049000000 1.0000000000
640 })
641 (type: [am = p]
642 {exp coef:0} = {
643 35.446000000 1.0000000000
644 })
645 (type: [am = p]
646 {exp coef:0} = {
647 89.429000000 1.0000000000
648 })
649 (type: [am = p]
650 {exp coef:0} = {
651 225.63000000 1.0000000000
652 })
653 (type: [am = p]
654 {exp coef:0} = {
655 0.44600000000E-01 1.0000000000
656 })
657 (type: [(am = d puream = 1)]
658 {exp coef:0} = {
659 5.8790000000 1.0000000000
660 })
661 (type: [(am = d puream = 1)]
662 {exp coef:0} = {
663 2.3070000000 1.0000000000
664 })
665 (type: [(am = d puream = 1)]
666 {exp coef:0} = {
667 0.90500000000 1.0000000000
668 })
669 (type: [(am = d puream = 1)]
670 {exp coef:0} = {
671 0.35500000000 1.0000000000
672 })
673 (type: [(am = d puream = 1)]
674 {exp coef:0} = {
675 16.703000000 1.0000000000
676 })
677 (type: [(am = d puream = 1)]
678 {exp coef:0} = {
679 47.320000000 1.0000000000
680 })
681 (type: [(am = d puream = 1)]
682 {exp coef:0} = {
683 134.05600000 1.0000000000
684 })
685 (type: [(am = d puream = 1)]
686 {exp coef:0} = {
687 0.13100000000 1.0000000000
688 })
689 (type: [(am = f puream = 1)]
690 {exp coef:0} = {
691 4.0160000000 1.0000000000
692 })
693 (type: [(am = f puream = 1)]
694 {exp coef:0} = {
695 1.5540000000 1.0000000000
696 })
697 (type: [(am = f puream = 1)]
698 {exp coef:0} = {
699 0.60100000000 1.0000000000
700 })
701 (type: [(am = f puream = 1)]
702 {exp coef:0} = {
703 17.354000000 1.0000000000
704 })
705 (type: [(am = f puream = 1)]
706 {exp coef:0} = {
707 65.546000000 1.0000000000
708 })
709 (type: [(am = f puream = 1)]
710 {exp coef:0} = {
711 0.23700000000 1.0000000000
712 })
713 (type: [(am = g puream = 1)]
714 {exp coef:0} = {
715 3.3500000000 1.0000000000
716 })
717 (type: [(am = g puream = 1)]
718 {exp coef:0} = {
719 1.1890000000 1.0000000000
720 })
721 (type: [(am = g puream = 1)]
722 {exp coef:0} = {
723 48.578000000 1.0000000000
724 })
725 (type: [(am = g puream = 1)]
726 {exp coef:0} = {
727 0.51700000000 1.0000000000
728 })
729 (type: [(am = h puream = 1)]
730 {exp coef:0} = {
731 2.3190000000 1.0000000000
732 })
733 (type: [(am = h puream = 1)]
734 {exp coef:0} = {
735 1.0240000000 1.0000000000
736 })
737 ]
738%
739% BASIS SET: (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
740% AUGMENTING FUNCTIONS: Tight (s,p,d,f,g)
741% AUGMENTING FUNCTIONS: (1s,1p,1d,1f,1g,1h)
742 fluorine: "aug-cc-pCV5Z": [
743 (type: [am = s am = s]
744 {exp coef:0 coef:1} = {
745 211400.00000 0.26000000000E-04 -0.60000000000E-05
746 31660.000000 0.20100000000E-03 -0.47000000000E-04
747 7202.0000000 0.10560000000E-02 -0.24400000000E-03
748 2040.0000000 0.44320000000E-02 -0.10310000000E-02
749 666.40000000 0.15766000000E-01 -0.36830000000E-02
750 242.00000000 0.48112000000E-01 -0.11513000000E-01
751 95.530000000 0.12323200000 -0.30663000000E-01
752 40.230000000 0.25151900000 -0.69572000000E-01
753 17.720000000 0.36452500000 -0.12399200000
754 8.0050000000 0.27976600000 -0.15021400000
755 })
756 (type: [am = s]
757 {exp coef:0} = {
758 3.5380000000 1.0000000000
759 })
760 (type: [am = s]
761 {exp coef:0} = {
762 1.4580000000 1.0000000000
763 })
764 (type: [am = s]
765 {exp coef:0} = {
766 0.58870000000 1.0000000000
767 })
768 (type: [am = s]
769 {exp coef:0} = {
770 0.23240000000 1.0000000000
771 })
772 (type: [am = s]
773 {exp coef:0} = {
774 19.876000000 1.0000000000
775 })
776 (type: [am = s]
777 {exp coef:0} = {
778 44.880000000 1.0000000000
779 })
780 (type: [am = s]
781 {exp coef:0} = {
782 101.33900000 1.0000000000
783 })
784 (type: [am = s]
785 {exp coef:0} = {
786 228.82400000 1.0000000000
787 })
788 (type: [am = s]
789 {exp coef:0} = {
790 0.80600000000E-01 1.0000000000
791 })
792 (type: [am = p]
793 {exp coef:0} = {
794 241.90000000 0.10020000000E-02
795 57.170000000 0.80540000000E-02
796 18.130000000 0.38048000000E-01
797 6.6240000000 0.12377900000
798 })
799 (type: [am = p]
800 {exp coef:0} = {
801 2.6220000000 1.0000000000
802 })
803 (type: [am = p]
804 {exp coef:0} = {
805 1.0570000000 1.0000000000
806 })
807 (type: [am = p]
808 {exp coef:0} = {
809 0.41760000000 1.0000000000
810 })
811 (type: [am = p]
812 {exp coef:0} = {
813 0.15740000000 1.0000000000
814 })
815 (type: [am = p]
816 {exp coef:0} = {
817 17.306000000 1.0000000000
818 })
819 (type: [am = p]
820 {exp coef:0} = {
821 43.663000000 1.0000000000
822 })
823 (type: [am = p]
824 {exp coef:0} = {
825 110.16200000 1.0000000000
826 })
827 (type: [am = p]
828 {exp coef:0} = {
829 277.93800000 1.0000000000
830 })
831 (type: [am = p]
832 {exp coef:0} = {
833 0.55000000000E-01 1.0000000000
834 })
835 (type: [(am = d puream = 1)]
836 {exp coef:0} = {
837 7.7600000000 1.0000000000
838 })
839 (type: [(am = d puream = 1)]
840 {exp coef:0} = {
841 3.0320000000 1.0000000000
842 })
843 (type: [(am = d puream = 1)]
844 {exp coef:0} = {
845 1.1850000000 1.0000000000
846 })
847 (type: [(am = d puream = 1)]
848 {exp coef:0} = {
849 0.46300000000 1.0000000000
850 })
851 (type: [(am = d puream = 1)]
852 {exp coef:0} = {
853 21.731000000 1.0000000000
854 })
855 (type: [(am = d puream = 1)]
856 {exp coef:0} = {
857 60.955000000 1.0000000000
858 })
859 (type: [(am = d puream = 1)]
860 {exp coef:0} = {
861 170.89000000 1.0000000000
862 })
863 (type: [(am = d puream = 1)]
864 {exp coef:0} = {
865 0.17200000000 1.0000000000
866 })
867 (type: [(am = f puream = 1)]
868 {exp coef:0} = {
869 5.3980000000 1.0000000000
870 })
871 (type: [(am = f puream = 1)]
872 {exp coef:0} = {
873 2.0780000000 1.0000000000
874 })
875 (type: [(am = f puream = 1)]
876 {exp coef:0} = {
877 0.80000000000 1.0000000000
878 })
879 (type: [(am = f puream = 1)]
880 {exp coef:0} = {
881 22.337000000 1.0000000000
882 })
883 (type: [(am = f puream = 1)]
884 {exp coef:0} = {
885 82.290000000 1.0000000000
886 })
887 (type: [(am = f puream = 1)]
888 {exp coef:0} = {
889 0.33100000000 1.0000000000
890 })
891 (type: [(am = g puream = 1)]
892 {exp coef:0} = {
893 4.3380000000 1.0000000000
894 })
895 (type: [(am = g puream = 1)]
896 {exp coef:0} = {
897 1.5130000000 1.0000000000
898 })
899 (type: [(am = g puream = 1)]
900 {exp coef:0} = {
901 49.727000000 1.0000000000
902 })
903 (type: [(am = g puream = 1)]
904 {exp coef:0} = {
905 0.66300000000 1.0000000000
906 })
907 (type: [(am = h puream = 1)]
908 {exp coef:0} = {
909 2.9950000000 1.0000000000
910 })
911 (type: [(am = h puream = 1)]
912 {exp coef:0} = {
913 1.3260000000 1.0000000000
914 })
915 ]
916)
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