source: ThirdParty/mpqc_open/lib/basis/cc-pcvdz.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: 25.9 KB
RevLine 
[0b990d]1%BASIS "cc-pCVDZ" 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%Elements References
12%-------- ----------
13% H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
14%Li - Ne: 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%Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
17%Ca : K.A. Peterson (to be published)
18%
19%
20% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
21% AUGMENTING FUNCTIONS: Tight (1s,1p)
22 lithium: "cc-pCVDZ": [
23 (type: [am = s am = s]
24 {exp coef:0 coef:1} = {
25 1469.0000000 0.76600000000E-03 -0.12000000000E-03
26 220.50000000 0.58920000000E-02 -0.92300000000E-03
27 50.260000000 0.29671000000E-01 -0.46890000000E-02
28 14.240000000 0.10918000000 -0.17682000000E-01
29 4.5810000000 0.28278900000 -0.48902000000E-01
30 1.5800000000 0.45312300000 -0.96009000000E-01
31 0.56400000000 0.27477400000 -0.13638000000
32 0.73450000000E-01 0.97510000000E-02 0.57510200000
33 })
34 (type: [am = s]
35 {exp coef:0} = {
36 0.28050000000E-01 1.0000000000
37 })
38 (type: [am = s]
39 {exp coef:0} = {
40 0.90600000000 1.0000000000
41 })
42 (type: [am = p]
43 {exp coef:0} = {
44 1.5340000000 0.22784000000E-01
45 0.27490000000 0.13910700000
46 0.73620000000E-01 0.50037500000
47 })
48 (type: [am = p]
49 {exp coef:0} = {
50 0.24030000000E-01 1.0000000000
51 })
52 (type: [am = p]
53 {exp coef:0} = {
54 3.2420000000 1.0000000000
55 })
56 (type: [(am = d puream = 1)]
57 {exp coef:0} = {
58 0.12390000000 1.0000000000
59 })
60 ]
61%
62% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
63% AUGMENTING FUNCTIONS: Tight (1s,1p)
64 boron: "cc-pCVDZ": [
65 (type: [am = s am = s]
66 {exp coef:0 coef:1} = {
67 4570.0000000 0.69600000000E-03 -0.13900000000E-03
68 685.90000000 0.53530000000E-02 -0.10970000000E-02
69 156.50000000 0.27134000000E-01 -0.54440000000E-02
70 44.470000000 0.10138000000 -0.21916000000E-01
71 14.480000000 0.27205500000 -0.59751000000E-01
72 5.1310000000 0.44840300000 -0.13873200000
73 1.8980000000 0.29012300000 -0.13148200000
74 0.33290000000 0.14322000000E-01 0.53952600000
75 })
76 (type: [am = s]
77 {exp coef:0} = {
78 0.10430000000 1.0000000000
79 })
80 (type: [am = s]
81 {exp coef:0} = {
82 3.0660000000 1.0000000000
83 })
84 (type: [am = p]
85 {exp coef:0} = {
86 6.0010000000 0.35481000000E-01
87 1.2410000000 0.19807200000
88 0.33640000000 0.50523000000
89 })
90 (type: [am = p]
91 {exp coef:0} = {
92 0.95380000000E-01 1.0000000000
93 })
94 (type: [am = p]
95 {exp coef:0} = {
96 9.9400000000 1.0000000000
97 })
98 (type: [(am = d puream = 1)]
99 {exp coef:0} = {
100 0.34300000000 1.0000000000
101 })
102 ]
103%
104% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
105% AUGMENTING FUNCTIONS: Tight (1s,1p)
106 carbon: "cc-pCVDZ": [
107 (type: [am = s am = s]
108 {exp coef:0 coef:1} = {
109 6665.0000000 0.69200000000E-03 -0.14600000000E-03
110 1000.0000000 0.53290000000E-02 -0.11540000000E-02
111 228.00000000 0.27077000000E-01 -0.57250000000E-02
112 64.710000000 0.10171800000 -0.23312000000E-01
113 21.060000000 0.27474000000 -0.63955000000E-01
114 7.4950000000 0.44856400000 -0.14998100000
115 2.7970000000 0.28507400000 -0.12726200000
116 0.52150000000 0.15204000000E-01 0.54452900000
117 })
118 (type: [am = s]
119 {exp coef:0} = {
120 0.15960000000 1.0000000000
121 })
122 (type: [am = s]
123 {exp coef:0} = {
124 4.5300000000 1.0000000000
125 })
126 (type: [am = p]
127 {exp coef:0} = {
128 9.4390000000 0.38109000000E-01
129 2.0020000000 0.20948000000
130 0.54560000000 0.50855700000
131 })
132 (type: [am = p]
133 {exp coef:0} = {
134 0.15170000000 1.0000000000
135 })
136 (type: [am = p]
137 {exp coef:0} = {
138 14.557000000 1.0000000000
139 })
140 (type: [(am = d puream = 1)]
141 {exp coef:0} = {
142 0.55000000000 1.0000000000
143 })
144 ]
145%
146% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
147% AUGMENTING FUNCTIONS: Tight (1s,1p)
148 nitrogen: "cc-pCVDZ": [
149 (type: [am = s am = s]
150 {exp coef:0 coef:1} = {
151 9046.0000000 0.70000000000E-03 -0.15300000000E-03
152 1357.0000000 0.53890000000E-02 -0.12080000000E-02
153 309.30000000 0.27406000000E-01 -0.59920000000E-02
154 87.730000000 0.10320700000 -0.24544000000E-01
155 28.560000000 0.27872300000 -0.67459000000E-01
156 10.210000000 0.44854000000 -0.15807800000
157 3.8380000000 0.27823800000 -0.12183100000
158 0.74660000000 0.15440000000E-01 0.54900300000
159 })
160 (type: [am = s]
161 {exp coef:0} = {
162 0.22480000000 1.0000000000
163 })
164 (type: [am = s]
165 {exp coef:0} = {
166 6.2330000000 1.0000000000
167 })
168 (type: [am = p]
169 {exp coef:0} = {
170 13.550000000 0.39919000000E-01
171 2.9170000000 0.21716900000
172 0.79730000000 0.51031900000
173 })
174 (type: [am = p]
175 {exp coef:0} = {
176 0.21850000000 1.0000000000
177 })
178 (type: [am = p]
179 {exp coef:0} = {
180 19.977000000 1.0000000000
181 })
182 (type: [(am = d puream = 1)]
183 {exp coef:0} = {
184 0.81700000000 1.0000000000
185 })
186 ]
187%
188% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
189% AUGMENTING FUNCTIONS: Tight (1s,1p)
190 oxygen: "cc-pCVDZ": [
191 (type: [am = s am = s]
192 {exp coef:0 coef:1} = {
193 11720.000000 0.71000000000E-03 -0.16000000000E-03
194 1759.0000000 0.54700000000E-02 -0.12630000000E-02
195 400.80000000 0.27837000000E-01 -0.62670000000E-02
196 113.70000000 0.10480000000 -0.25716000000E-01
197 37.030000000 0.28306200000 -0.70924000000E-01
198 13.270000000 0.44871900000 -0.16541100000
199 5.0250000000 0.27095200000 -0.11695500000
200 1.0130000000 0.15458000000E-01 0.55736800000
201 })
202 (type: [am = s]
203 {exp coef:0} = {
204 0.30230000000 1.0000000000
205 })
206 (type: [am = s]
207 {exp coef:0} = {
208 8.2150000000 1.0000000000
209 })
210 (type: [am = p]
211 {exp coef:0} = {
212 17.700000000 0.43018000000E-01
213 3.8540000000 0.22891300000
214 1.0460000000 0.50872800000
215 })
216 (type: [am = p]
217 {exp coef:0} = {
218 0.27530000000 1.0000000000
219 })
220 (type: [am = p]
221 {exp coef:0} = {
222 26.056000000 1.0000000000
223 })
224 (type: [(am = d puream = 1)]
225 {exp coef:0} = {
226 1.1850000000 1.0000000000
227 })
228 ]
229%
230% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
231% AUGMENTING FUNCTIONS: Tight (1s,1p)
232 fluorine: "cc-pCVDZ": [
233 (type: [am = s am = s]
234 {exp coef:0 coef:1} = {
235 14710.000000 0.72100000000E-03 -0.16500000000E-03
236 2207.0000000 0.55530000000E-02 -0.13080000000E-02
237 502.80000000 0.28267000000E-01 -0.64950000000E-02
238 142.60000000 0.10644400000 -0.26691000000E-01
239 46.470000000 0.28681400000 -0.73690000000E-01
240 16.700000000 0.44864100000 -0.17077600000
241 6.3560000000 0.26476100000 -0.11232700000
242 1.3160000000 0.15333000000E-01 0.56281400000
243 })
244 (type: [am = s]
245 {exp coef:0} = {
246 0.38970000000 1.0000000000
247 })
248 (type: [am = s]
249 {exp coef:0} = {
250 10.426000000 1.0000000000
251 })
252 (type: [am = p]
253 {exp coef:0} = {
254 22.670000000 0.44878000000E-01
255 4.9770000000 0.23571800000
256 1.3470000000 0.50852100000
257 })
258 (type: [am = p]
259 {exp coef:0} = {
260 0.34710000000 1.0000000000
261 })
262 (type: [am = p]
263 {exp coef:0} = {
264 32.830000000 1.0000000000
265 })
266 (type: [(am = d puream = 1)]
267 {exp coef:0} = {
268 1.6400000000 1.0000000000
269 })
270 ]
271%
272% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
273% AUGMENTING FUNCTIONS: Tight (1s,1p)
274 neon: "cc-pCVDZ": [
275 (type: [am = s am = s]
276 {exp coef:0 coef:1} = {
277 17880.000000 0.73800000000E-03 -0.17200000000E-03
278 2683.0000000 0.56770000000E-02 -0.13570000000E-02
279 611.50000000 0.28883000000E-01 -0.67370000000E-02
280 173.50000000 0.10854000000 -0.27663000000E-01
281 56.640000000 0.29090700000 -0.76208000000E-01
282 20.420000000 0.44832400000 -0.17522700000
283 7.8100000000 0.25802600000 -0.10703800000
284 1.6530000000 0.15063000000E-01 0.56705000000
285 })
286 (type: [am = s]
287 {exp coef:0} = {
288 0.48690000000 1.0000000000
289 })
290 (type: [am = s]
291 {exp coef:0} = {
292 12.854000000 1.0000000000
293 })
294 (type: [am = p]
295 {exp coef:0} = {
296 28.390000000 0.46087000000E-01
297 6.2700000000 0.24018100000
298 1.6950000000 0.50874400000
299 })
300 (type: [am = p]
301 {exp coef:0} = {
302 0.43170000000 1.0000000000
303 })
304 (type: [am = p]
305 {exp coef:0} = {
306 40.184000000 1.0000000000
307 })
308 (type: [(am = d puream = 1)]
309 {exp coef:0} = {
310 2.2020000000 1.0000000000
311 })
312 ]
313%
314% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
315% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
316 sodium: "cc-pCVDZ": [
317 (type: [am = s am = s am = s]
318 {exp coef:0 coef:1 coef:2} = {
319 31700.000000 0.45887800000E-03 -0.11216200000E-03 0.17016000000E-04
320 4755.0000000 0.35507000000E-02 -0.86851200000E-03 0.13069300000E-03
321 1082.0000000 0.18261800000E-01 -0.45133000000E-02 0.68778400000E-03
322 306.40000000 0.71665000000E-01 -0.18143600000E-01 0.27235900000E-02
323 99.530000000 0.21234600000 -0.58079900000E-01 0.89552900000E-02
324 35.420000000 0.41620300000 -0.13765300000 0.20783200000E-01
325 13.300000000 0.37302000000 -0.19390800000 0.31938000000E-01
326 4.3920000000 0.62505400000E-01 0.85800900000E-01 -0.19136800000E-01
327 1.6760000000 -0.62453200000E-02 0.60441900000 -0.10259500000
328 0.58890000000 0.24337400000E-02 0.44171900000 -0.19894500000
329 0.56400000000E-01 -0.44238100000E-03 0.13054700000E-01 0.65595200000
330 })
331 (type: [am = s]
332 {exp coef:0} = {
333 0.23070000000E-01 1.0000000000
334 })
335 (type: [am = s]
336 {exp coef:0} = {
337 0.70400000000 1.0000000000
338 })
339 (type: [am = p am = p]
340 {exp coef:0 coef:1} = {
341 138.10000000 0.57964100000E-02 -0.58153100000E-03
342 32.240000000 0.41575600000E-01 -0.40730600000E-02
343 9.9850000000 0.16287300000 -0.16793700000E-01
344 3.4840000000 0.35940100000 -0.35326800000E-01
345 1.2310000000 0.44998800000 -0.52197100000E-01
346 0.41770000000 0.22750700000 -0.16835900000E-01
347 0.65130000000E-01 0.80824700000E-02 0.43461300000
348 })
349 (type: [am = p]
350 {exp coef:0} = {
351 0.20530000000E-01 1.0000000000
352 })
353 (type: [am = p]
354 {exp coef:0} = {
355 0.76100000000 1.0000000000
356 })
357 (type: [(am = d puream = 1)]
358 {exp coef:0} = {
359 0.97300000000E-01 1.0000000000
360 })
361 (type: [(am = d puream = 1)]
362 {exp coef:0} = {
363 2.9490000000 1.0000000000
364 })
365 ]
366%
367% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
368% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
369 magnesium: "cc-pCVDZ": [
370 (type: [am = s am = s am = s]
371 {exp coef:0 coef:1 coef:2} = {
372 47390.000000 0.34602300000E-03 -0.87783900000E-04 0.16962800000E-04
373 7108.0000000 0.26807700000E-02 -0.67472500000E-03 0.12986500000E-03
374 1618.0000000 0.13836700000E-01 -0.35560300000E-02 0.68883100000E-03
375 458.40000000 0.55176700000E-01 -0.14215400000E-01 0.27353300000E-02
376 149.30000000 0.16966000000 -0.47674800000E-01 0.93122400000E-02
377 53.590000000 0.36470300000 -0.11489200000 0.22326500000E-01
378 20.700000000 0.40685600000 -0.20067600000 0.41119500000E-01
379 8.3840000000 0.13508900000 -0.34122400000E-01 0.54564200000E-02
380 2.5420000000 0.49088400000E-02 0.57045400000 -0.13401200000
381 0.87870000000 0.28646000000E-03 0.54230900000 -0.25617600000
382 0.10770000000 0.26459000000E-04 0.21812800000E-01 0.60585600000
383 })
384 (type: [am = s]
385 {exp coef:0} = {
386 0.39990000000E-01 1.0000000000
387 })
388 (type: [am = s]
389 {exp coef:0} = {
390 3.4220000000 1.0000000000
391 })
392 (type: [am = p am = p]
393 {exp coef:0 coef:1} = {
394 179.90000000 0.53816100000E-02 -0.86594800000E-03
395 42.140000000 0.39241800000E-01 -0.61597800000E-02
396 13.130000000 0.15744500000 -0.26151900000E-01
397 4.6280000000 0.35853500000 -0.57064700000E-01
398 1.6700000000 0.45722600000 -0.87390600000E-01
399 0.58570000000 0.21591800000 -0.12299000000E-01
400 0.13110000000 0.66494800000E-02 0.50208500000
401 })
402 (type: [am = p]
403 {exp coef:0} = {
404 0.41120000000E-01 1.0000000000
405 })
406 (type: [am = p]
407 {exp coef:0} = {
408 8.2790000000 1.0000000000
409 })
410 (type: [(am = d puream = 1)]
411 {exp coef:0} = {
412 0.18700000000 1.0000000000
413 })
414 (type: [(am = d puream = 1)]
415 {exp coef:0} = {
416 3.7040000000 1.0000000000
417 })
418 ]
419%
420% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
421% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
422 aluminum: "cc-pCVDZ": [
423 (type: [am = s am = s am = s]
424 {exp coef:0 coef:1 coef:2} = {
425 64150.000000 0.29025000000E-03 -0.75804800000E-04 0.17507800000E-04
426 9617.0000000 0.22506400000E-02 -0.58179100000E-03 0.13420800000E-03
427 2189.0000000 0.11645900000E-01 -0.30811300000E-02 0.71244200000E-03
428 620.50000000 0.46737700000E-01 -0.12311200000E-01 0.28433000000E-02
429 202.70000000 0.14629900000 -0.41978100000E-01 0.97684200000E-02
430 73.150000000 0.33028300000 -0.10337100000 0.24185000000E-01
431 28.550000000 0.41586100000 -0.19630800000 0.47499300000E-01
432 11.770000000 0.18925300000 -0.83000200000E-01 0.20362100000E-01
433 3.3000000000 0.11588900000E-01 0.54104000000 -0.15878800000
434 1.1730000000 -0.12838500000E-02 0.57879600000 -0.31169400000
435 0.17520000000 0.42588300000E-03 0.28814700000E-01 0.62014700000
436 })
437 (type: [am = s]
438 {exp coef:0} = {
439 0.64730000000E-01 1.0000000000
440 })
441 (type: [am = s]
442 {exp coef:0} = {
443 4.0300000000 1.0000000000
444 })
445 (type: [am = p am = p]
446 {exp coef:0 coef:1} = {
447 258.80000000 0.40684700000E-02 -0.74805300000E-03
448 60.890000000 0.30681500000E-01 -0.54579600000E-02
449 19.140000000 0.12914900000 -0.24537100000E-01
450 6.8810000000 0.32083100000 -0.58213800000E-01
451 2.5740000000 0.45381500000 -0.98375600000E-01
452 0.95720000000 0.27506600000 -0.26006400000E-01
453 0.20990000000 0.19080700000E-01 0.46402000000
454 })
455 (type: [am = p]
456 {exp coef:0} = {
457 0.59860000000E-01 1.0000000000
458 })
459 (type: [am = p]
460 {exp coef:0} = {
461 1.5290000000 1.0000000000
462 })
463 (type: [(am = d puream = 1)]
464 {exp coef:0} = {
465 0.18900000000 1.0000000000
466 })
467 (type: [(am = d puream = 1)]
468 {exp coef:0} = {
469 4.7250000000 1.0000000000
470 })
471 ]
472%
473% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
474% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
475 silicon: "cc-pCVDZ": [
476 (type: [am = s am = s am = s]
477 {exp coef:0 coef:1 coef:2} = {
478 78860.000000 0.27044300000E-03 -0.72317700000E-04 0.18511300000E-04
479 11820.000000 0.20971700000E-02 -0.55511600000E-03 0.14223600000E-03
480 2692.0000000 0.10850600000E-01 -0.29380500000E-02 0.75218500000E-03
481 763.40000000 0.43675400000E-01 -0.11768700000E-01 0.30227900000E-02
482 249.60000000 0.13765300000 -0.40290700000E-01 0.10367700000E-01
483 90.280000000 0.31664400000 -0.10060900000 0.26256300000E-01
484 35.290000000 0.41858100000 -0.19652800000 0.52398900000E-01
485 14.510000000 0.21021200000 -0.10238200000 0.29095900000E-01
486 4.0530000000 0.14495200000E-01 0.52719000000 -0.17800300000
487 1.4820000000 -0.20359000000E-02 0.59325100000 -0.34687400000
488 0.25170000000 0.62418600000E-03 0.33265200000E-01 0.62302000000
489 })
490 (type: [am = s]
491 {exp coef:0} = {
492 0.92430000000E-01 1.0000000000
493 })
494 (type: [am = s]
495 {exp coef:0} = {
496 4.9590000000 1.0000000000
497 })
498 (type: [am = p am = p]
499 {exp coef:0 coef:1} = {
500 315.90000000 0.39265600000E-02 -0.85830200000E-03
501 74.420000000 0.29881100000E-01 -0.63032800000E-02
502 23.480000000 0.12721200000 -0.28825500000E-01
503 8.4880000000 0.32094300000 -0.69456000000E-01
504 3.2170000000 0.45542900000 -0.11949300000
505 1.2290000000 0.26856300000 -0.19958100000E-01
506 0.29640000000 0.18833600000E-01 0.51026800000
507 })
508 (type: [am = p]
509 {exp coef:0} = {
510 0.87680000000E-01 1.0000000000
511 })
512 (type: [am = p]
513 {exp coef:0} = {
514 1.9980000000 1.0000000000
515 })
516 (type: [(am = d puream = 1)]
517 {exp coef:0} = {
518 0.27500000000 1.0000000000
519 })
520 (type: [(am = d puream = 1)]
521 {exp coef:0} = {
522 5.8060000000 1.0000000000
523 })
524 ]
525%
526% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
527% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
528 phosphorus: "cc-pCVDZ": [
529 (type: [am = s am = s am = s]
530 {exp coef:0 coef:1 coef:2} = {
531 94840.000000 0.25550900000E-03 -0.69693900000E-04 0.19119900000E-04
532 14220.000000 0.19819300000E-02 -0.53526600000E-03 0.14722300000E-03
533 3236.0000000 0.10276000000E-01 -0.28370900000E-02 0.77791200000E-03
534 917.10000000 0.41482300000E-01 -0.11398300000E-01 0.31454600000E-02
535 299.50000000 0.13198400000 -0.39292900000E-01 0.10820000000E-01
536 108.10000000 0.30866200000 -0.99636400000E-01 0.27995700000E-01
537 42.180000000 0.42064700000 -0.19798300000 0.56397800000E-01
538 17.280000000 0.22287800000 -0.11486000000 0.35819000000E-01
539 4.8580000000 0.16403500000E-01 0.51859500000 -0.19338700000
540 1.8180000000 -0.25425500000E-02 0.60184700000 -0.37209700000
541 0.33720000000 0.74805000000E-03 0.36861200000E-01 0.62424600000
542 })
543 (type: [am = s]
544 {exp coef:0} = {
545 0.12320000000 1.0000000000
546 })
547 (type: [am = s]
548 {exp coef:0} = {
549 5.9770000000 1.0000000000
550 })
551 (type: [am = p am = p]
552 {exp coef:0 coef:1} = {
553 370.50000000 0.39500500000E-02 -0.95983200000E-03
554 87.330000000 0.30249200000E-01 -0.71117700000E-02
555 27.590000000 0.12955400000 -0.32712200000E-01
556 10.000000000 0.32759400000 -0.79578400000E-01
557 3.8250000000 0.45699200000 -0.13501600000
558 1.4940000000 0.25308600000 -0.91058500000E-02
559 0.39210000000 0.16879800000E-01 0.53780200000
560 })
561 (type: [am = p]
562 {exp coef:0} = {
563 0.11860000000 1.0000000000
564 })
565 (type: [am = p]
566 {exp coef:0} = {
567 2.5240000000 1.0000000000
568 })
569 (type: [(am = d puream = 1)]
570 {exp coef:0} = {
571 0.37300000000 1.0000000000
572 })
573 (type: [(am = d puream = 1)]
574 {exp coef:0} = {
575 7.0200000000 1.0000000000
576 })
577 ]
578%
579% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
580% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
581 sulfur: "cc-pCVDZ": [
582 (type: [am = s am = s am = s]
583 {exp coef:0 coef:1 coef:2} = {
584 110800.00000 0.24763500000E-03 -0.68703900000E-04 0.19907700000E-04
585 16610.000000 0.19202600000E-02 -0.52768100000E-03 0.15348300000E-03
586 3781.0000000 0.99619200000E-02 -0.27967100000E-02 0.80950300000E-03
587 1071.0000000 0.40297500000E-01 -0.11265100000E-01 0.32897400000E-02
588 349.80000000 0.12860400000 -0.38883400000E-01 0.11296700000E-01
589 126.30000000 0.30348000000 -0.99502500000E-01 0.29638500000E-01
590 49.260000000 0.42143200000 -0.19974000000 0.59985100000E-01
591 20.160000000 0.23078100000 -0.12336000000 0.41324800000E-01
592 5.7200000000 0.17897100000E-01 0.51319400000 -0.20747400000
593 2.1820000000 -0.29751600000E-02 0.60712000000 -0.39288900000
594 0.43270000000 0.84952200000E-03 0.39675300000E-01 0.63284000000
595 })
596 (type: [am = s]
597 {exp coef:0} = {
598 0.15700000000 1.0000000000
599 })
600 (type: [am = s]
601 {exp coef:0} = {
602 7.0830000000 1.0000000000
603 })
604 (type: [am = p am = p]
605 {exp coef:0 coef:1} = {
606 399.70000000 0.44754100000E-02 -0.11625100000E-02
607 94.190000000 0.34170800000E-01 -0.86566400000E-02
608 29.750000000 0.14425000000 -0.39088600000E-01
609 10.770000000 0.35392800000 -0.93462500000E-01
610 4.1190000000 0.45908500000 -0.14799400000
611 1.6250000000 0.20638300000 0.30190400000E-01
612 0.47260000000 0.10214100000E-01 0.56157300000
613 })
614 (type: [am = p]
615 {exp coef:0} = {
616 0.14070000000 1.0000000000
617 })
618 (type: [am = p]
619 {exp coef:0} = {
620 3.0890000000 1.0000000000
621 })
622 (type: [(am = d puream = 1)]
623 {exp coef:0} = {
624 0.47900000000 1.0000000000
625 })
626 (type: [(am = d puream = 1)]
627 {exp coef:0} = {
628 8.3630000000 1.0000000000
629 })
630 ]
631%
632% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
633% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
634 chlorine: "cc-pCVDZ": [
635 (type: [am = s am = s am = s]
636 {exp coef:0 coef:1 coef:2} = {
637 127900.00000 0.24115300000E-03 -0.67892200000E-04 0.20498600000E-04
638 19170.000000 0.18709500000E-02 -0.52183600000E-03 0.15829800000E-03
639 4363.0000000 0.97082700000E-02 -0.27651300000E-02 0.83363900000E-03
640 1236.0000000 0.39315300000E-01 -0.11153700000E-01 0.33988000000E-02
641 403.60000000 0.12593200000 -0.38591900000E-01 0.11673800000E-01
642 145.70000000 0.29934100000 -0.99484800000E-01 0.30962200000E-01
643 56.810000000 0.42188600000 -0.20139200000 0.62953300000E-01
644 23.230000000 0.23720100000 -0.13031300000 0.46025700000E-01
645 6.6440000000 0.19153100000E-01 0.50944300000 -0.21931200000
646 2.5750000000 -0.33479200000E-02 0.61072500000 -0.40877300000
647 0.53710000000 0.92988300000E-03 0.42154900000E-01 0.63846500000
648 })
649 (type: [am = s]
650 {exp coef:0} = {
651 0.19380000000 1.0000000000
652 })
653 (type: [am = s]
654 {exp coef:0} = {
655 8.2730000000 1.0000000000
656 })
657 (type: [am = p am = p]
658 {exp coef:0 coef:1} = {
659 417.60000000 0.52598200000E-02 -0.14357000000E-02
660 98.330000000 0.39833200000E-01 -0.10779600000E-01
661 31.040000000 0.16465500000 -0.47007500000E-01
662 11.190000000 0.38732200000 -0.11103000000
663 4.2490000000 0.45707200000 -0.15327500000
664 1.6240000000 0.15163600000 0.89460900000E-01
665 0.53220000000 0.18161500000E-02 0.57944400000
666 })
667 (type: [am = p]
668 {exp coef:0} = {
669 0.16200000000 1.0000000000
670 })
671 (type: [am = p]
672 {exp coef:0} = {
673 3.6970000000 1.0000000000
674 })
675 (type: [(am = d puream = 1)]
676 {exp coef:0} = {
677 0.60000000000 1.0000000000
678 })
679 (type: [(am = d puream = 1)]
680 {exp coef:0} = {
681 9.8440000000 1.0000000000
682 })
683 ]
684%
685% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
686% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
687 argon: "cc-pCVDZ": [
688 (type: [am = s am = s am = s]
689 {exp coef:0 coef:1 coef:2} = {
690 145700.00000 0.23670000000E-03 -0.67491000000E-04 0.21045700000E-04
691 21840.000000 0.18352300000E-02 -0.51852200000E-03 0.16256500000E-03
692 4972.0000000 0.95286000000E-02 -0.27482500000E-02 0.85546300000E-03
693 1408.0000000 0.38628300000E-01 -0.11100700000E-01 0.34974500000E-02
694 459.70000000 0.12408100000 -0.38482000000E-01 0.12015600000E-01
695 165.90000000 0.29647100000 -0.99759900000E-01 0.32136800000E-01
696 64.690000000 0.42206800000 -0.20308800000 0.65527900000E-01
697 26.440000000 0.24171100000 -0.13560800000 0.49937000000E-01
698 7.6280000000 0.20050900000E-01 0.50719500000 -0.22976900000
699 2.9960000000 -0.36100000000E-02 0.61289800000 -0.42100600000
700 0.65040000000 0.97560700000E-03 0.44296800000E-01 0.64233100000
701 })
702 (type: [am = s]
703 {exp coef:0} = {
704 0.23370000000 1.0000000000
705 })
706 (type: [am = s]
707 {exp coef:0} = {
708 9.5480000000 1.0000000000
709 })
710 (type: [am = p am = p]
711 {exp coef:0 coef:1} = {
712 453.70000000 0.57055500000E-02 -0.16065500000E-02
713 106.80000000 0.43046000000E-01 -0.12171400000E-01
714 33.730000000 0.17659100000 -0.52078900000E-01
715 12.130000000 0.40686300000 -0.12373700000
716 4.5940000000 0.45254900000 -0.15161900000
717 1.6780000000 0.12280100000 0.14242500000
718 0.59090000000 -0.44599600000E-02 0.58450100000
719 })
720 (type: [am = p]
721 {exp coef:0} = {
722 0.18520000000 1.0000000000
723 })
724 (type: [am = p]
725 {exp coef:0} = {
726 4.3610000000 1.0000000000
727 })
728 (type: [(am = d puream = 1)]
729 {exp coef:0} = {
730 0.73800000000 1.0000000000
731 })
732 (type: [(am = d puream = 1)]
733 {exp coef:0} = {
734 11.459000000 1.0000000000
735 })
736 ]
737)
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