source: ThirdParty/mpqc_open/lib/basis/cc-pvdz.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: 42.9 KB
RevLine 
[0b990d]1%BASIS "cc-pVDZ" 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 - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
8%Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
9%Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
10%Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
11%
12%
13% BASIS SET: (4s,1p) -> [2s,1p]
14 hydrogen: "cc-pVDZ": [
15 (type: [am = s]
16 {exp coef:0} = {
17 13.010000000 0.19685000000E-01
18 1.9620000000 0.13797700000
19 0.44460000000 0.47814800000
20 })
21 (type: [am = s]
22 {exp coef:0} = {
23 0.12200000000 1.0000000000
24 })
25 (type: [am = p]
26 {exp coef:0} = {
27 0.72700000000 1.0000000000
28 })
29 ]
30%
31% BASIS SET: (4s,1p) -> [2s,1p]
32 helium: "cc-pVDZ": [
33 (type: [am = s]
34 {exp coef:0} = {
35 38.360000000 0.23809000000E-01
36 5.7700000000 0.15489100000
37 1.2400000000 0.46998700000
38 })
39 (type: [am = s]
40 {exp coef:0} = {
41 0.29760000000 1.0000000000
42 })
43 (type: [am = p]
44 {exp coef:0} = {
45 1.2750000000 1.0000000000
46 })
47 ]
48%
49% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
50 lithium: "cc-pVDZ": [
51 (type: [am = s am = s]
52 {exp coef:0 coef:1} = {
53 1469.0000000 0.76600000000E-03 -0.12000000000E-03
54 220.50000000 0.58920000000E-02 -0.92300000000E-03
55 50.260000000 0.29671000000E-01 -0.46890000000E-02
56 14.240000000 0.10918000000 -0.17682000000E-01
57 4.5810000000 0.28278900000 -0.48902000000E-01
58 1.5800000000 0.45312300000 -0.96009000000E-01
59 0.56400000000 0.27477400000 -0.13638000000
60 0.73450000000E-01 0.97510000000E-02 0.57510200000
61 })
62 (type: [am = s]
63 {exp coef:0} = {
64 0.28050000000E-01 1.0000000000
65 })
66 (type: [am = p]
67 {exp coef:0} = {
68 1.5340000000 0.22784000000E-01
69 0.27490000000 0.13910700000
70 0.73620000000E-01 0.50037500000
71 })
72 (type: [am = p]
73 {exp coef:0} = {
74 0.24030000000E-01 1.0000000000
75 })
76 (type: [(am = d puream = 1)]
77 {exp coef:0} = {
78 0.12390000000 1.0000000000
79 })
80 ]
81%
82% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
83 beryllium: "cc-pVDZ": [
84 (type: [am = s am = s]
85 {exp coef:0 coef:1} = {
86 2940.0000000 0.68000000000E-03 -0.12300000000E-03
87 441.20000000 0.52360000000E-02 -0.96600000000E-03
88 100.50000000 0.26606000000E-01 -0.48310000000E-02
89 28.430000000 0.99993000000E-01 -0.19314000000E-01
90 9.1690000000 0.26970200000 -0.53280000000E-01
91 3.1960000000 0.45146900000 -0.12072300000
92 1.1590000000 0.29507400000 -0.13343500000
93 0.18110000000 0.12587000000E-01 0.53076700000
94 })
95 (type: [am = s]
96 {exp coef:0} = {
97 0.58900000000E-01 1.0000000000
98 })
99 (type: [am = p]
100 {exp coef:0} = {
101 3.6190000000 0.29111000000E-01
102 0.71100000000 0.16936500000
103 0.19510000000 0.51345800000
104 })
105 (type: [am = p]
106 {exp coef:0} = {
107 0.60180000000E-01 1.0000000000
108 })
109 (type: [(am = d puream = 1)]
110 {exp coef:0} = {
111 0.23800000000 1.0000000000
112 })
113 ]
114%
115% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
116 boron: "cc-pVDZ": [
117 (type: [am = s am = s]
118 {exp coef:0 coef:1} = {
119 4570.0000000 0.69600000000E-03 -0.13900000000E-03
120 685.90000000 0.53530000000E-02 -0.10970000000E-02
121 156.50000000 0.27134000000E-01 -0.54440000000E-02
122 44.470000000 0.10138000000 -0.21916000000E-01
123 14.480000000 0.27205500000 -0.59751000000E-01
124 5.1310000000 0.44840300000 -0.13873200000
125 1.8980000000 0.29012300000 -0.13148200000
126 0.33290000000 0.14322000000E-01 0.53952600000
127 })
128 (type: [am = s]
129 {exp coef:0} = {
130 0.10430000000 1.0000000000
131 })
132 (type: [am = p]
133 {exp coef:0} = {
134 6.0010000000 0.35481000000E-01
135 1.2410000000 0.19807200000
136 0.33640000000 0.50523000000
137 })
138 (type: [am = p]
139 {exp coef:0} = {
140 0.95380000000E-01 1.0000000000
141 })
142 (type: [(am = d puream = 1)]
143 {exp coef:0} = {
144 0.34300000000 1.0000000000
145 })
146 ]
147%
148% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
149 carbon: "cc-pVDZ": [
150 (type: [am = s am = s]
151 {exp coef:0 coef:1} = {
152 6665.0000000 0.69200000000E-03 -0.14600000000E-03
153 1000.0000000 0.53290000000E-02 -0.11540000000E-02
154 228.00000000 0.27077000000E-01 -0.57250000000E-02
155 64.710000000 0.10171800000 -0.23312000000E-01
156 21.060000000 0.27474000000 -0.63955000000E-01
157 7.4950000000 0.44856400000 -0.14998100000
158 2.7970000000 0.28507400000 -0.12726200000
159 0.52150000000 0.15204000000E-01 0.54452900000
160 })
161 (type: [am = s]
162 {exp coef:0} = {
163 0.15960000000 1.0000000000
164 })
165 (type: [am = p]
166 {exp coef:0} = {
167 9.4390000000 0.38109000000E-01
168 2.0020000000 0.20948000000
169 0.54560000000 0.50855700000
170 })
171 (type: [am = p]
172 {exp coef:0} = {
173 0.15170000000 1.0000000000
174 })
175 (type: [(am = d puream = 1)]
176 {exp coef:0} = {
177 0.55000000000 1.0000000000
178 })
179 ]
180%
181% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
182 nitrogen: "cc-pVDZ": [
183 (type: [am = s am = s]
184 {exp coef:0 coef:1} = {
185 9046.0000000 0.70000000000E-03 -0.15300000000E-03
186 1357.0000000 0.53890000000E-02 -0.12080000000E-02
187 309.30000000 0.27406000000E-01 -0.59920000000E-02
188 87.730000000 0.10320700000 -0.24544000000E-01
189 28.560000000 0.27872300000 -0.67459000000E-01
190 10.210000000 0.44854000000 -0.15807800000
191 3.8380000000 0.27823800000 -0.12183100000
192 0.74660000000 0.15440000000E-01 0.54900300000
193 })
194 (type: [am = s]
195 {exp coef:0} = {
196 0.22480000000 1.0000000000
197 })
198 (type: [am = p]
199 {exp coef:0} = {
200 13.550000000 0.39919000000E-01
201 2.9170000000 0.21716900000
202 0.79730000000 0.51031900000
203 })
204 (type: [am = p]
205 {exp coef:0} = {
206 0.21850000000 1.0000000000
207 })
208 (type: [(am = d puream = 1)]
209 {exp coef:0} = {
210 0.81700000000 1.0000000000
211 })
212 ]
213%
214% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
215 oxygen: "cc-pVDZ": [
216 (type: [am = s am = s]
217 {exp coef:0 coef:1} = {
218 11720.000000 0.71000000000E-03 -0.16000000000E-03
219 1759.0000000 0.54700000000E-02 -0.12630000000E-02
220 400.80000000 0.27837000000E-01 -0.62670000000E-02
221 113.70000000 0.10480000000 -0.25716000000E-01
222 37.030000000 0.28306200000 -0.70924000000E-01
223 13.270000000 0.44871900000 -0.16541100000
224 5.0250000000 0.27095200000 -0.11695500000
225 1.0130000000 0.15458000000E-01 0.55736800000
226 })
227 (type: [am = s]
228 {exp coef:0} = {
229 0.30230000000 1.0000000000
230 })
231 (type: [am = p]
232 {exp coef:0} = {
233 17.700000000 0.43018000000E-01
234 3.8540000000 0.22891300000
235 1.0460000000 0.50872800000
236 })
237 (type: [am = p]
238 {exp coef:0} = {
239 0.27530000000 1.0000000000
240 })
241 (type: [(am = d puream = 1)]
242 {exp coef:0} = {
243 1.1850000000 1.0000000000
244 })
245 ]
246%
247% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
248 fluorine: "cc-pVDZ": [
249 (type: [am = s am = s]
250 {exp coef:0 coef:1} = {
251 14710.000000 0.72100000000E-03 -0.16500000000E-03
252 2207.0000000 0.55530000000E-02 -0.13080000000E-02
253 502.80000000 0.28267000000E-01 -0.64950000000E-02
254 142.60000000 0.10644400000 -0.26691000000E-01
255 46.470000000 0.28681400000 -0.73690000000E-01
256 16.700000000 0.44864100000 -0.17077600000
257 6.3560000000 0.26476100000 -0.11232700000
258 1.3160000000 0.15333000000E-01 0.56281400000
259 })
260 (type: [am = s]
261 {exp coef:0} = {
262 0.38970000000 1.0000000000
263 })
264 (type: [am = p]
265 {exp coef:0} = {
266 22.670000000 0.44878000000E-01
267 4.9770000000 0.23571800000
268 1.3470000000 0.50852100000
269 })
270 (type: [am = p]
271 {exp coef:0} = {
272 0.34710000000 1.0000000000
273 })
274 (type: [(am = d puream = 1)]
275 {exp coef:0} = {
276 1.6400000000 1.0000000000
277 })
278 ]
279%
280% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
281 neon: "cc-pVDZ": [
282 (type: [am = s am = s]
283 {exp coef:0 coef:1} = {
284 17880.000000 0.73800000000E-03 -0.17200000000E-03
285 2683.0000000 0.56770000000E-02 -0.13570000000E-02
286 611.50000000 0.28883000000E-01 -0.67370000000E-02
287 173.50000000 0.10854000000 -0.27663000000E-01
288 56.640000000 0.29090700000 -0.76208000000E-01
289 20.420000000 0.44832400000 -0.17522700000
290 7.8100000000 0.25802600000 -0.10703800000
291 1.6530000000 0.15063000000E-01 0.56705000000
292 })
293 (type: [am = s]
294 {exp coef:0} = {
295 0.48690000000 1.0000000000
296 })
297 (type: [am = p]
298 {exp coef:0} = {
299 28.390000000 0.46087000000E-01
300 6.2700000000 0.24018100000
301 1.6950000000 0.50874400000
302 })
303 (type: [am = p]
304 {exp coef:0} = {
305 0.43170000000 1.0000000000
306 })
307 (type: [(am = d puream = 1)]
308 {exp coef:0} = {
309 2.2020000000 1.0000000000
310 })
311 ]
312%
313% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
314 sodium: "cc-pVDZ": [
315 (type: [am = s am = s am = s]
316 {exp coef:0 coef:1 coef:2} = {
317 31700.000000 0.45887800000E-03 -0.11216200000E-03 0.17016000000E-04
318 4755.0000000 0.35507000000E-02 -0.86851200000E-03 0.13069300000E-03
319 1082.0000000 0.18261800000E-01 -0.45133000000E-02 0.68778400000E-03
320 306.40000000 0.71665000000E-01 -0.18143600000E-01 0.27235900000E-02
321 99.530000000 0.21234600000 -0.58079900000E-01 0.89552900000E-02
322 35.420000000 0.41620300000 -0.13765300000 0.20783200000E-01
323 13.300000000 0.37302000000 -0.19390800000 0.31938000000E-01
324 4.3920000000 0.62505400000E-01 0.85800900000E-01 -0.19136800000E-01
325 1.6760000000 -0.62453200000E-02 0.60441900000 -0.10259500000
326 0.58890000000 0.24337400000E-02 0.44171900000 -0.19894500000
327 0.56400000000E-01 -0.44238100000E-03 0.13054700000E-01 0.65595200000
328 })
329 (type: [am = s]
330 {exp coef:0} = {
331 0.23070000000E-01 1.0000000000
332 })
333 (type: [am = p am = p]
334 {exp coef:0 coef:1} = {
335 138.10000000 0.57964100000E-02 -0.58153100000E-03
336 32.240000000 0.41575600000E-01 -0.40730600000E-02
337 9.9850000000 0.16287300000 -0.16793700000E-01
338 3.4840000000 0.35940100000 -0.35326800000E-01
339 1.2310000000 0.44998800000 -0.52197100000E-01
340 0.41770000000 0.22750700000 -0.16835900000E-01
341 0.65130000000E-01 0.80824700000E-02 0.43461300000
342 })
343 (type: [am = p]
344 {exp coef:0} = {
345 0.20530000000E-01 1.0000000000
346 })
347 (type: [(am = d puream = 1)]
348 {exp coef:0} = {
349 0.97300000000E-01 1.0000000000
350 })
351 ]
352%
353% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
354 magnesium: "cc-pVDZ": [
355 (type: [am = s am = s am = s]
356 {exp coef:0 coef:1 coef:2} = {
357 47390.000000 0.34602300000E-03 -0.87783900000E-04 0.16962800000E-04
358 7108.0000000 0.26807700000E-02 -0.67472500000E-03 0.12986500000E-03
359 1618.0000000 0.13836700000E-01 -0.35560300000E-02 0.68883100000E-03
360 458.40000000 0.55176700000E-01 -0.14215400000E-01 0.27353300000E-02
361 149.30000000 0.16966000000 -0.47674800000E-01 0.93122400000E-02
362 53.590000000 0.36470300000 -0.11489200000 0.22326500000E-01
363 20.700000000 0.40685600000 -0.20067600000 0.41119500000E-01
364 8.3840000000 0.13508900000 -0.34122400000E-01 0.54564200000E-02
365 2.5420000000 0.49088400000E-02 0.57045400000 -0.13401200000
366 0.87870000000 0.28646000000E-03 0.54230900000 -0.25617600000
367 0.10770000000 0.26459000000E-04 0.21812800000E-01 0.60585600000
368 })
369 (type: [am = s]
370 {exp coef:0} = {
371 0.39990000000E-01 1.0000000000
372 })
373 (type: [am = p am = p]
374 {exp coef:0 coef:1} = {
375 179.90000000 0.53816100000E-02 -0.86594800000E-03
376 42.140000000 0.39241800000E-01 -0.61597800000E-02
377 13.130000000 0.15744500000 -0.26151900000E-01
378 4.6280000000 0.35853500000 -0.57064700000E-01
379 1.6700000000 0.45722600000 -0.87390600000E-01
380 0.58570000000 0.21591800000 -0.12299000000E-01
381 0.13110000000 0.66494800000E-02 0.50208500000
382 })
383 (type: [am = p]
384 {exp coef:0} = {
385 0.41120000000E-01 1.0000000000
386 })
387 (type: [(am = d puream = 1)]
388 {exp coef:0} = {
389 0.18700000000 1.0000000000
390 })
391 ]
392%
393% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
394 aluminum: "cc-pVDZ": [
395 (type: [am = s am = s am = s]
396 {exp coef:0 coef:1 coef:2} = {
397 64150.000000 0.29025000000E-03 -0.75804800000E-04 0.17507800000E-04
398 9617.0000000 0.22506400000E-02 -0.58179100000E-03 0.13420800000E-03
399 2189.0000000 0.11645900000E-01 -0.30811300000E-02 0.71244200000E-03
400 620.50000000 0.46737700000E-01 -0.12311200000E-01 0.28433000000E-02
401 202.70000000 0.14629900000 -0.41978100000E-01 0.97684200000E-02
402 73.150000000 0.33028300000 -0.10337100000 0.24185000000E-01
403 28.550000000 0.41586100000 -0.19630800000 0.47499300000E-01
404 11.770000000 0.18925300000 -0.83000200000E-01 0.20362100000E-01
405 3.3000000000 0.11588900000E-01 0.54104000000 -0.15878800000
406 1.1730000000 -0.12838500000E-02 0.57879600000 -0.31169400000
407 0.17520000000 0.42588300000E-03 0.28814700000E-01 0.62014700000
408 })
409 (type: [am = s]
410 {exp coef:0} = {
411 0.64730000000E-01 1.0000000000
412 })
413 (type: [am = p am = p]
414 {exp coef:0 coef:1} = {
415 258.80000000 0.40684700000E-02 -0.74805300000E-03
416 60.890000000 0.30681500000E-01 -0.54579600000E-02
417 19.140000000 0.12914900000 -0.24537100000E-01
418 6.8810000000 0.32083100000 -0.58213800000E-01
419 2.5740000000 0.45381500000 -0.98375600000E-01
420 0.95720000000 0.27506600000 -0.26006400000E-01
421 0.20990000000 0.19080700000E-01 0.46402000000
422 })
423 (type: [am = p]
424 {exp coef:0} = {
425 0.59860000000E-01 1.0000000000
426 })
427 (type: [(am = d puream = 1)]
428 {exp coef:0} = {
429 0.18900000000 1.0000000000
430 })
431 ]
432%
433% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
434 silicon: "cc-pVDZ": [
435 (type: [am = s am = s am = s]
436 {exp coef:0 coef:1 coef:2} = {
437 78860.000000 0.27044300000E-03 -0.72317700000E-04 0.18511300000E-04
438 11820.000000 0.20971700000E-02 -0.55511600000E-03 0.14223600000E-03
439 2692.0000000 0.10850600000E-01 -0.29380500000E-02 0.75218500000E-03
440 763.40000000 0.43675400000E-01 -0.11768700000E-01 0.30227900000E-02
441 249.60000000 0.13765300000 -0.40290700000E-01 0.10367700000E-01
442 90.280000000 0.31664400000 -0.10060900000 0.26256300000E-01
443 35.290000000 0.41858100000 -0.19652800000 0.52398900000E-01
444 14.510000000 0.21021200000 -0.10238200000 0.29095900000E-01
445 4.0530000000 0.14495200000E-01 0.52719000000 -0.17800300000
446 1.4820000000 -0.20359000000E-02 0.59325100000 -0.34687400000
447 0.25170000000 0.62418600000E-03 0.33265200000E-01 0.62302000000
448 })
449 (type: [am = s]
450 {exp coef:0} = {
451 0.92430000000E-01 1.0000000000
452 })
453 (type: [am = p am = p]
454 {exp coef:0 coef:1} = {
455 315.90000000 0.39265600000E-02 -0.85830200000E-03
456 74.420000000 0.29881100000E-01 -0.63032800000E-02
457 23.480000000 0.12721200000 -0.28825500000E-01
458 8.4880000000 0.32094300000 -0.69456000000E-01
459 3.2170000000 0.45542900000 -0.11949300000
460 1.2290000000 0.26856300000 -0.19958100000E-01
461 0.29640000000 0.18833600000E-01 0.51026800000
462 })
463 (type: [am = p]
464 {exp coef:0} = {
465 0.87680000000E-01 1.0000000000
466 })
467 (type: [(am = d puream = 1)]
468 {exp coef:0} = {
469 0.27500000000 1.0000000000
470 })
471 ]
472%
473% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
474 phosphorus: "cc-pVDZ": [
475 (type: [am = s am = s am = s]
476 {exp coef:0 coef:1 coef:2} = {
477 94840.000000 0.25550900000E-03 -0.69693900000E-04 0.19119900000E-04
478 14220.000000 0.19819300000E-02 -0.53526600000E-03 0.14722300000E-03
479 3236.0000000 0.10276000000E-01 -0.28370900000E-02 0.77791200000E-03
480 917.10000000 0.41482300000E-01 -0.11398300000E-01 0.31454600000E-02
481 299.50000000 0.13198400000 -0.39292900000E-01 0.10820000000E-01
482 108.10000000 0.30866200000 -0.99636400000E-01 0.27995700000E-01
483 42.180000000 0.42064700000 -0.19798300000 0.56397800000E-01
484 17.280000000 0.22287800000 -0.11486000000 0.35819000000E-01
485 4.8580000000 0.16403500000E-01 0.51859500000 -0.19338700000
486 1.8180000000 -0.25425500000E-02 0.60184700000 -0.37209700000
487 0.33720000000 0.74805000000E-03 0.36861200000E-01 0.62424600000
488 })
489 (type: [am = s]
490 {exp coef:0} = {
491 0.12320000000 1.0000000000
492 })
493 (type: [am = p am = p]
494 {exp coef:0 coef:1} = {
495 370.50000000 0.39500500000E-02 -0.95983200000E-03
496 87.330000000 0.30249200000E-01 -0.71117700000E-02
497 27.590000000 0.12955400000 -0.32712200000E-01
498 10.000000000 0.32759400000 -0.79578400000E-01
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876 1.5883000000 0.22838000000E-02 0.34168160000 -0.68782100000E-01
877 0.40969000000 -0.47560000000E-03 0.19912500000E-01 0.55959440000
878 })
879 (type: [am = p]
880 {exp coef:0} = {
881 0.12459000000 1.0000000000
882 })
883 (type: [(am = d puream = 1)]
884 {exp coef:0} = {
885 94.472000000 0.23498200000E-01
886 27.180000000 0.13751830000
887 9.5068000000 0.36648240000
888 3.4168000000 0.48747170000
889 1.1479000000 0.27657690000
890 })
891 (type: [(am = d puream = 1)]
892 {exp coef:0} = {
893 0.36820000000 1.0000000000
894 })
895 ]
896%
897% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
898 bromine: "cc-pVDZ": [
899 (type: [am = s am = s am = s am = s]
900 {exp coef:0 coef:1 coef:2 coef:3} = {
901 640100.00000 0.19840000000E-03 -0.62500000000E-04 0.24800000000E-04 -0.76000000000E-05
902 95938.000000 0.15400000000E-02 -0.48160000000E-03 0.19190000000E-03 -0.58800000000E-04
903 21833.000000 0.80096000000E-02 -0.25466000000E-02 0.10100000000E-02 -0.30920000000E-03
904 6181.9000000 0.32734100000E-01 -0.10411200000E-01 0.41659000000E-02 -0.12766000000E-02
905 2015.7000000 0.10744800000 -0.36517900000E-01 0.14568300000E-01 -0.44634000000E-02
906 727.10000000 0.26889460000 -0.99629500000E-01 0.40834500000E-01 -0.12557500000E-01
907 283.28000000 0.42044110000 -0.21413100000 0.89485900000E-01 -0.27614500000E-01
908 115.91000000 0.28380410000 -0.18609110000 0.87278600000E-01 -0.27394500000E-01
909 36.124000000 0.31545500000E-01 0.46282610000 -0.29336440000 0.96409400000E-01
910 15.532000000 -0.74268000000E-02 0.64411410000 -0.56671090000 0.19768710000
911 4.7857000000 0.27728000000E-02 0.82550200000E-01 0.51056580000 -0.22666930000
912 2.0817000000 -0.13635000000E-02 -0.14969400000E-01 0.74772140000 -0.52411650000
913 0.42028000000 0.38120000000E-03 0.35288000000E-02 0.42151200000E-01 0.68898650000
914 })
915 (type: [am = s]
916 {exp coef:0} = {
917 0.16069000000 1.0000000000
918 })
919 (type: [am = p am = p am = p]
920 {exp coef:0 coef:1 coef:2} = {
921 4340.8000000 0.14448000000E-02 -0.58190000000E-03 0.15180000000E-03
922 1028.9000000 0.12128800000E-01 -0.49065000000E-02 0.12563000000E-02
923 332.02000000 0.60807700000E-01 -0.25251400000E-01 0.66224000000E-02
924 125.16000000 0.20093580000 -0.86944500000E-01 0.22381600000E-01
925 51.511000000 0.40474190000 -0.18934220000 0.50971700000E-01
926 22.281000000 0.39571510000 -0.17108820000 0.41400900000E-01
927 9.3417000000 0.11022130000 0.23687550000 -0.70397000000E-01
928 4.0132000000 -0.90900000000E-03 0.58984000000 -0.22325400000
929 1.7002000000 0.24832000000E-02 0.31719440000 -0.56417900000E-01
930 0.47194000000 -0.57440000000E-03 0.17983300000E-01 0.58080790000
931 })
932 (type: [am = p]
933 {exp coef:0} = {
934 0.14421000000 1.0000000000
935 })
936 (type: [(am = d puream = 1)]
937 {exp coef:0} = {
938 104.83000000 0.22658300000E-01
939 30.272000000 0.13458950000
940 10.649000000 0.36471810000
941 3.8696000000 0.49041960000
942 1.3239000000 0.27138850000
943 })
944 (type: [(am = d puream = 1)]
945 {exp coef:0} = {
946 0.40980000000 1.0000000000
947 })
948 ]
949%
950% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
951 krypton: "cc-pVDZ": [
952 (type: [am = s am = s am = s am = s]
953 {exp coef:0 coef:1 coef:2 coef:3} = {
954 681358.82000 0.19690000000E-03 -0.62200000000E-04 0.24900000000E-04 -0.79000000000E-05
955 102126.48000 0.15286000000E-02 -0.47940000000E-03 0.19280000000E-03 -0.61400000000E-04
956 23243.710000 0.79500000000E-02 -0.25341000000E-02 0.10149000000E-02 -0.32300000000E-03
957 6582.0073000 0.32493800000E-01 -0.10363600000E-01 0.41857000000E-02 -0.13330000000E-02
958 2146.4286000 0.10672400000 -0.36351600000E-01 0.14645900000E-01 -0.46672000000E-02
959 774.33782000 0.26757010000 -0.99373700000E-01 0.41107000000E-01 -0.13135200000E-01
960 301.67020000 0.42018510000 -0.21406100000 0.90395500000E-01 -0.29034200000E-01
961 123.41184000 0.28580150000 -0.18831920000 0.89062300000E-01 -0.29017300000E-01
962 38.567551000 0.32246100000E-01 0.45838160000 -0.29357180000 0.10026640000
963 16.637379000 -0.76828000000E-02 0.64656640000 -0.57596980000 0.21038180000
964 5.1987950000 0.29393000000E-02 0.85657900000E-01 0.49685780000 -0.23324710000
965 2.2948140000 -0.14662000000E-02 -0.15612300000E-01 0.76168950000 -0.55464970000
966 0.48521100000 0.41440000000E-03 0.36490000000E-02 0.45326700000E-01 0.69695220000
967 })
968 (type: [am = s]
969 {exp coef:0} = {
970 0.18627000000 1.0000000000
971 })
972 (type: [am = p am = p am = p]
973 {exp coef:0 coef:1 coef:2} = {
974 4474.2699000 0.15195000000E-02 -0.62080000000E-03 0.17010000000E-03
975 1060.5790000 0.12742400000E-01 -0.52212000000E-02 0.14064000000E-02
976 342.20812000 0.63646500000E-01 -0.26846300000E-01 0.73963000000E-02
977 128.99842000 0.20856350000 -0.91582300000E-01 0.24825400000E-01
978 53.087222000 0.41224230000 -0.19681640000 0.55715500000E-01
979 22.959425000 0.38781030000 -0.16347500000 0.41213200000E-01
980 9.5073000000 0.10038200000 0.27382040000 -0.87605700000E-01
981 4.0830550000 -0.25078000000E-02 0.59815920000 -0.24405860000
982 1.7504460000 0.27139000000E-02 0.27504530000 -0.29500700000E-01
983 0.52919000000 -0.69770000000E-03 0.12770600000E-01 0.60122950000
984 })
985 (type: [am = p]
986 {exp coef:0} = {
987 0.16436900000 1.0000000000
988 })
989 (type: [(am = d puream = 1)]
990 {exp coef:0} = {
991 115.52532000 0.21955700000E-01
992 33.465246000 0.13216200000
993 11.830459000 0.36334840000
994 4.3397710000 0.49295820000
995 1.5075240000 0.26675600000
996 })
997 (type: [(am = d puream = 1)]
998 {exp coef:0} = {
999 0.50300000000 1.0000000000
1000 })
1001 ]
1002)
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