source: ThirdParty/mpqc_open/lib/basis/aug-cc-pvdz.kv@ 23612c

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests 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 23612c 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: 41.0 KB
Line 
1%BASIS "aug-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%Elements References
12%-------- ---------
13% H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
14% He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
15% B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
16% 6769 (1992).
17%Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
18%
19%
20% BASIS SET: (4s,1p) -> [2s,1p]
21% AUGMENTING FUNCTIONS: Diffuse (1s,1p)
22 hydrogen: "aug-cc-pVDZ": [
23 (type: [am = s]
24 {exp coef:0} = {
25 13.010000000 0.19685000000E-01
26 1.9620000000 0.13797700000
27 0.44460000000 0.47814800000
28 })
29 (type: [am = s]
30 {exp coef:0} = {
31 0.12200000000 1.0000000000
32 })
33 (type: [am = s]
34 {exp coef:0} = {
35 0.29740000000E-01 1.0000000000
36 })
37 (type: [am = p]
38 {exp coef:0} = {
39 0.72700000000 1.0000000000
40 })
41 (type: [am = p]
42 {exp coef:0} = {
43 0.14100000000 1.0000000000
44 })
45 ]
46%
47% BASIS SET: (4s,1p) -> [2s,1p]
48% AUGMENTING FUNCTIONS: Diffuse (1s,1p)
49 helium: "aug-cc-pVDZ": [
50 (type: [am = s]
51 {exp coef:0} = {
52 38.360000000 0.23809000000E-01
53 5.7700000000 0.15489100000
54 1.2400000000 0.46998700000
55 })
56 (type: [am = s]
57 {exp coef:0} = {
58 0.29760000000 1.0000000000
59 })
60 (type: [am = s]
61 {exp coef:0} = {
62 0.72550000000E-01 1.0000000000
63 })
64 (type: [am = p]
65 {exp coef:0} = {
66 1.2750000000 1.0000000000
67 })
68 (type: [am = p]
69 {exp coef:0} = {
70 0.24730000000 1.0000000000
71 })
72 ]
73%
74% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
75% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
76 boron: "aug-cc-pVDZ": [
77 (type: [am = s am = s]
78 {exp coef:0 coef:1} = {
79 4570.0000000 0.69600000000E-03 -0.13900000000E-03
80 685.90000000 0.53530000000E-02 -0.10970000000E-02
81 156.50000000 0.27134000000E-01 -0.54440000000E-02
82 44.470000000 0.10138000000 -0.21916000000E-01
83 14.480000000 0.27205500000 -0.59751000000E-01
84 5.1310000000 0.44840300000 -0.13873200000
85 1.8980000000 0.29012300000 -0.13148200000
86 0.33290000000 0.14322000000E-01 0.53952600000
87 })
88 (type: [am = s]
89 {exp coef:0} = {
90 0.10430000000 1.0000000000
91 })
92 (type: [am = s]
93 {exp coef:0} = {
94 0.31050000000E-01 1.0000000000
95 })
96 (type: [am = p]
97 {exp coef:0} = {
98 6.0010000000 0.35481000000E-01
99 1.2410000000 0.19807200000
100 0.33640000000 0.50523000000
101 })
102 (type: [am = p]
103 {exp coef:0} = {
104 0.95380000000E-01 1.0000000000
105 })
106 (type: [am = p]
107 {exp coef:0} = {
108 0.23780000000E-01 1.0000000000
109 })
110 (type: [(am = d puream = 1)]
111 {exp coef:0} = {
112 0.34300000000 1.0000000000
113 })
114 (type: [(am = d puream = 1)]
115 {exp coef:0} = {
116 0.90400000000E-01 1.0000000000
117 })
118 ]
119%
120% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
121% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
122 carbon: "aug-cc-pVDZ": [
123 (type: [am = s am = s]
124 {exp coef:0 coef:1} = {
125 6665.0000000 0.69200000000E-03 -0.14600000000E-03
126 1000.0000000 0.53290000000E-02 -0.11540000000E-02
127 228.00000000 0.27077000000E-01 -0.57250000000E-02
128 64.710000000 0.10171800000 -0.23312000000E-01
129 21.060000000 0.27474000000 -0.63955000000E-01
130 7.4950000000 0.44856400000 -0.14998100000
131 2.7970000000 0.28507400000 -0.12726200000
132 0.52150000000 0.15204000000E-01 0.54452900000
133 })
134 (type: [am = s]
135 {exp coef:0} = {
136 0.15960000000 1.0000000000
137 })
138 (type: [am = s]
139 {exp coef:0} = {
140 0.46900000000E-01 1.0000000000
141 })
142 (type: [am = p]
143 {exp coef:0} = {
144 9.4390000000 0.38109000000E-01
145 2.0020000000 0.20948000000
146 0.54560000000 0.50855700000
147 })
148 (type: [am = p]
149 {exp coef:0} = {
150 0.15170000000 1.0000000000
151 })
152 (type: [am = p]
153 {exp coef:0} = {
154 0.40410000000E-01 1.0000000000
155 })
156 (type: [(am = d puream = 1)]
157 {exp coef:0} = {
158 0.55000000000 1.0000000000
159 })
160 (type: [(am = d puream = 1)]
161 {exp coef:0} = {
162 0.15100000000 1.0000000000
163 })
164 ]
165%
166% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
167% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
168 nitrogen: "aug-cc-pVDZ": [
169 (type: [am = s am = s]
170 {exp coef:0 coef:1} = {
171 9046.0000000 0.70000000000E-03 -0.15300000000E-03
172 1357.0000000 0.53890000000E-02 -0.12080000000E-02
173 309.30000000 0.27406000000E-01 -0.59920000000E-02
174 87.730000000 0.10320700000 -0.24544000000E-01
175 28.560000000 0.27872300000 -0.67459000000E-01
176 10.210000000 0.44854000000 -0.15807800000
177 3.8380000000 0.27823800000 -0.12183100000
178 0.74660000000 0.15440000000E-01 0.54900300000
179 })
180 (type: [am = s]
181 {exp coef:0} = {
182 0.22480000000 1.0000000000
183 })
184 (type: [am = s]
185 {exp coef:0} = {
186 0.61240000000E-01 1.0000000000
187 })
188 (type: [am = p]
189 {exp coef:0} = {
190 13.550000000 0.39919000000E-01
191 2.9170000000 0.21716900000
192 0.79730000000 0.51031900000
193 })
194 (type: [am = p]
195 {exp coef:0} = {
196 0.21850000000 1.0000000000
197 })
198 (type: [am = p]
199 {exp coef:0} = {
200 0.56110000000E-01 1.0000000000
201 })
202 (type: [(am = d puream = 1)]
203 {exp coef:0} = {
204 0.81700000000 1.0000000000
205 })
206 (type: [(am = d puream = 1)]
207 {exp coef:0} = {
208 0.23000000000 1.0000000000
209 })
210 ]
211%
212% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
213% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
214 oxygen: "aug-cc-pVDZ": [
215 (type: [am = s am = s]
216 {exp coef:0 coef:1} = {
217 11720.000000 0.71000000000E-03 -0.16000000000E-03
218 1759.0000000 0.54700000000E-02 -0.12630000000E-02
219 400.80000000 0.27837000000E-01 -0.62670000000E-02
220 113.70000000 0.10480000000 -0.25716000000E-01
221 37.030000000 0.28306200000 -0.70924000000E-01
222 13.270000000 0.44871900000 -0.16541100000
223 5.0250000000 0.27095200000 -0.11695500000
224 1.0130000000 0.15458000000E-01 0.55736800000
225 })
226 (type: [am = s]
227 {exp coef:0} = {
228 0.30230000000 1.0000000000
229 })
230 (type: [am = s]
231 {exp coef:0} = {
232 0.78960000000E-01 1.0000000000
233 })
234 (type: [am = p]
235 {exp coef:0} = {
236 17.700000000 0.43018000000E-01
237 3.8540000000 0.22891300000
238 1.0460000000 0.50872800000
239 })
240 (type: [am = p]
241 {exp coef:0} = {
242 0.27530000000 1.0000000000
243 })
244 (type: [am = p]
245 {exp coef:0} = {
246 0.68560000000E-01 1.0000000000
247 })
248 (type: [(am = d puream = 1)]
249 {exp coef:0} = {
250 1.1850000000 1.0000000000
251 })
252 (type: [(am = d puream = 1)]
253 {exp coef:0} = {
254 0.33200000000 1.0000000000
255 })
256 ]
257%
258% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
259% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
260 fluorine: "aug-cc-pVDZ": [
261 (type: [am = s am = s]
262 {exp coef:0 coef:1} = {
263 14710.000000 0.72100000000E-03 -0.16500000000E-03
264 2207.0000000 0.55530000000E-02 -0.13080000000E-02
265 502.80000000 0.28267000000E-01 -0.64950000000E-02
266 142.60000000 0.10644400000 -0.26691000000E-01
267 46.470000000 0.28681400000 -0.73690000000E-01
268 16.700000000 0.44864100000 -0.17077600000
269 6.3560000000 0.26476100000 -0.11232700000
270 1.3160000000 0.15333000000E-01 0.56281400000
271 })
272 (type: [am = s]
273 {exp coef:0} = {
274 0.38970000000 1.0000000000
275 })
276 (type: [am = s]
277 {exp coef:0} = {
278 0.98630000000E-01 1.0000000000
279 })
280 (type: [am = p]
281 {exp coef:0} = {
282 22.670000000 0.44878000000E-01
283 4.9770000000 0.23571800000
284 1.3470000000 0.50852100000
285 })
286 (type: [am = p]
287 {exp coef:0} = {
288 0.34710000000 1.0000000000
289 })
290 (type: [am = p]
291 {exp coef:0} = {
292 0.85020000000E-01 1.0000000000
293 })
294 (type: [(am = d puream = 1)]
295 {exp coef:0} = {
296 1.6400000000 1.0000000000
297 })
298 (type: [(am = d puream = 1)]
299 {exp coef:0} = {
300 0.46400000000 1.0000000000
301 })
302 ]
303%
304% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
305% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
306 neon: "aug-cc-pVDZ": [
307 (type: [am = s am = s]
308 {exp coef:0 coef:1} = {
309 17880.000000 0.73800000000E-03 -0.17200000000E-03
310 2683.0000000 0.56770000000E-02 -0.13570000000E-02
311 611.50000000 0.28883000000E-01 -0.67370000000E-02
312 173.50000000 0.10854000000 -0.27663000000E-01
313 56.640000000 0.29090700000 -0.76208000000E-01
314 20.420000000 0.44832400000 -0.17522700000
315 7.8100000000 0.25802600000 -0.10703800000
316 1.6530000000 0.15063000000E-01 0.56705000000
317 })
318 (type: [am = s]
319 {exp coef:0} = {
320 0.48690000000 1.0000000000
321 })
322 (type: [am = s]
323 {exp coef:0} = {
324 0.12300000000 1.0000000000
325 })
326 (type: [am = p]
327 {exp coef:0} = {
328 28.390000000 0.46087000000E-01
329 6.2700000000 0.24018100000
330 1.6950000000 0.50874400000
331 })
332 (type: [am = p]
333 {exp coef:0} = {
334 0.43170000000 1.0000000000
335 })
336 (type: [am = p]
337 {exp coef:0} = {
338 0.10640000000 1.0000000000
339 })
340 (type: [(am = d puream = 1)]
341 {exp coef:0} = {
342 2.2020000000 1.0000000000
343 })
344 (type: [(am = d puream = 1)]
345 {exp coef:0} = {
346 0.63100000000 1.0000000000
347 })
348 ]
349%
350% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
351% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
352 aluminum: "aug-cc-pVDZ": [
353 (type: [am = s am = s am = s]
354 {exp coef:0 coef:1 coef:2} = {
355 64150.000000 0.29025000000E-03 -0.75804800000E-04 0.17507800000E-04
356 9617.0000000 0.22506400000E-02 -0.58179100000E-03 0.13420800000E-03
357 2189.0000000 0.11645900000E-01 -0.30811300000E-02 0.71244200000E-03
358 620.50000000 0.46737700000E-01 -0.12311200000E-01 0.28433000000E-02
359 202.70000000 0.14629900000 -0.41978100000E-01 0.97684200000E-02
360 73.150000000 0.33028300000 -0.10337100000 0.24185000000E-01
361 28.550000000 0.41586100000 -0.19630800000 0.47499300000E-01
362 11.770000000 0.18925300000 -0.83000200000E-01 0.20362100000E-01
363 3.3000000000 0.11588900000E-01 0.54104000000 -0.15878800000
364 1.1730000000 -0.12838500000E-02 0.57879600000 -0.31169400000
365 0.17520000000 0.42588300000E-03 0.28814700000E-01 0.62014700000
366 })
367 (type: [am = s]
368 {exp coef:0} = {
369 0.64730000000E-01 1.0000000000
370 })
371 (type: [am = s]
372 {exp coef:0} = {
373 0.23100000000E-01 1.0000000000
374 })
375 (type: [am = p am = p]
376 {exp coef:0 coef:1} = {
377 258.80000000 0.40684700000E-02 -0.74805300000E-03
378 60.890000000 0.30681500000E-01 -0.54579600000E-02
379 19.140000000 0.12914900000 -0.24537100000E-01
380 6.8810000000 0.32083100000 -0.58213800000E-01
381 2.5740000000 0.45381500000 -0.98375600000E-01
382 0.95720000000 0.27506600000 -0.26006400000E-01
383 0.20990000000 0.19080700000E-01 0.46402000000
384 })
385 (type: [am = p]
386 {exp coef:0} = {
387 0.59860000000E-01 1.0000000000
388 })
389 (type: [am = p]
390 {exp coef:0} = {
391 0.15300000000E-01 1.0000000000
392 })
393 (type: [(am = d puream = 1)]
394 {exp coef:0} = {
395 0.18900000000 1.0000000000
396 })
397 (type: [(am = d puream = 1)]
398 {exp coef:0} = {
399 0.53500000000E-01 1.0000000000
400 })
401 ]
402%
403% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
404% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
405 silicon: "aug-cc-pVDZ": [
406 (type: [am = s am = s am = s]
407 {exp coef:0 coef:1 coef:2} = {
408 78860.000000 0.27044300000E-03 -0.72317700000E-04 0.18511300000E-04
409 11820.000000 0.20971700000E-02 -0.55511600000E-03 0.14223600000E-03
410 2692.0000000 0.10850600000E-01 -0.29380500000E-02 0.75218500000E-03
411 763.40000000 0.43675400000E-01 -0.11768700000E-01 0.30227900000E-02
412 249.60000000 0.13765300000 -0.40290700000E-01 0.10367700000E-01
413 90.280000000 0.31664400000 -0.10060900000 0.26256300000E-01
414 35.290000000 0.41858100000 -0.19652800000 0.52398900000E-01
415 14.510000000 0.21021200000 -0.10238200000 0.29095900000E-01
416 4.0530000000 0.14495200000E-01 0.52719000000 -0.17800300000
417 1.4820000000 -0.20359000000E-02 0.59325100000 -0.34687400000
418 0.25170000000 0.62418600000E-03 0.33265200000E-01 0.62302000000
419 })
420 (type: [am = s]
421 {exp coef:0} = {
422 0.92430000000E-01 1.0000000000
423 })
424 (type: [am = s]
425 {exp coef:0} = {
426 0.33200000000E-01 1.0000000000
427 })
428 (type: [am = p am = p]
429 {exp coef:0 coef:1} = {
430 315.90000000 0.39265600000E-02 -0.85830200000E-03
431 74.420000000 0.29881100000E-01 -0.63032800000E-02
432 23.480000000 0.12721200000 -0.28825500000E-01
433 8.4880000000 0.32094300000 -0.69456000000E-01
434 3.2170000000 0.45542900000 -0.11949300000
435 1.2290000000 0.26856300000 -0.19958100000E-01
436 0.29640000000 0.18833600000E-01 0.51026800000
437 })
438 (type: [am = p]
439 {exp coef:0} = {
440 0.87680000000E-01 1.0000000000
441 })
442 (type: [am = p]
443 {exp coef:0} = {
444 0.25000000000E-01 1.0000000000
445 })
446 (type: [(am = d puream = 1)]
447 {exp coef:0} = {
448 0.27500000000 1.0000000000
449 })
450 (type: [(am = d puream = 1)]
451 {exp coef:0} = {
452 0.82300000000E-01 1.0000000000
453 })
454 ]
455%
456% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
457% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
458 phosphorus: "aug-cc-pVDZ": [
459 (type: [am = s am = s am = s]
460 {exp coef:0 coef:1 coef:2} = {
461 94840.000000 0.25550900000E-03 -0.69693900000E-04 0.19119900000E-04
462 14220.000000 0.19819300000E-02 -0.53526600000E-03 0.14722300000E-03
463 3236.0000000 0.10276000000E-01 -0.28370900000E-02 0.77791200000E-03
464 917.10000000 0.41482300000E-01 -0.11398300000E-01 0.31454600000E-02
465 299.50000000 0.13198400000 -0.39292900000E-01 0.10820000000E-01
466 108.10000000 0.30866200000 -0.99636400000E-01 0.27995700000E-01
467 42.180000000 0.42064700000 -0.19798300000 0.56397800000E-01
468 17.280000000 0.22287800000 -0.11486000000 0.35819000000E-01
469 4.8580000000 0.16403500000E-01 0.51859500000 -0.19338700000
470 1.8180000000 -0.25425500000E-02 0.60184700000 -0.37209700000
471 0.33720000000 0.74805000000E-03 0.36861200000E-01 0.62424600000
472 })
473 (type: [am = s]
474 {exp coef:0} = {
475 0.12320000000 1.0000000000
476 })
477 (type: [am = s]
478 {exp coef:0} = {
479 0.41700000000E-01 1.0000000000
480 })
481 (type: [am = p am = p]
482 {exp coef:0 coef:1} = {
483 370.50000000 0.39500500000E-02 -0.95983200000E-03
484 87.330000000 0.30249200000E-01 -0.71117700000E-02
485 27.590000000 0.12955400000 -0.32712200000E-01
486 10.000000000 0.32759400000 -0.79578400000E-01
487 3.8250000000 0.45699200000 -0.13501600000
488 1.4940000000 0.25308600000 -0.91058500000E-02
489 0.39210000000 0.16879800000E-01 0.53780200000
490 })
491 (type: [am = p]
492 {exp coef:0} = {
493 0.11860000000 1.0000000000
494 })
495 (type: [am = p]
496 {exp coef:0} = {
497 0.34300000000E-01 1.0000000000
498 })
499 (type: [(am = d puream = 1)]
500 {exp coef:0} = {
501 0.37300000000 1.0000000000
502 })
503 (type: [(am = d puream = 1)]
504 {exp coef:0} = {
505 0.11300000000 1.0000000000
506 })
507 ]
508%
509% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
510% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
511 sulfur: "aug-cc-pVDZ": [
512 (type: [am = s am = s am = s]
513 {exp coef:0 coef:1 coef:2} = {
514 110800.00000 0.24763500000E-03 -0.68703900000E-04 0.19907700000E-04
515 16610.000000 0.19202600000E-02 -0.52768100000E-03 0.15348300000E-03
516 3781.0000000 0.99619200000E-02 -0.27967100000E-02 0.80950300000E-03
517 1071.0000000 0.40297500000E-01 -0.11265100000E-01 0.32897400000E-02
518 349.80000000 0.12860400000 -0.38883400000E-01 0.11296700000E-01
519 126.30000000 0.30348000000 -0.99502500000E-01 0.29638500000E-01
520 49.260000000 0.42143200000 -0.19974000000 0.59985100000E-01
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522 5.7200000000 0.17897100000E-01 0.51319400000 -0.20747400000
523 2.1820000000 -0.29751600000E-02 0.60712000000 -0.39288900000
524 0.43270000000 0.84952200000E-03 0.39675300000E-01 0.63284000000
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526 (type: [am = s]
527 {exp coef:0} = {
528 0.15700000000 1.0000000000
529 })
530 (type: [am = s]
531 {exp coef:0} = {
532 0.50700000000E-01 1.0000000000
533 })
534 (type: [am = p am = p]
535 {exp coef:0 coef:1} = {
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537 94.190000000 0.34170800000E-01 -0.86566400000E-02
538 29.750000000 0.14425000000 -0.39088600000E-01
539 10.770000000 0.35392800000 -0.93462500000E-01
540 4.1190000000 0.45908500000 -0.14799400000
541 1.6250000000 0.20638300000 0.30190400000E-01
542 0.47260000000 0.10214100000E-01 0.56157300000
543 })
544 (type: [am = p]
545 {exp coef:0} = {
546 0.14070000000 1.0000000000
547 })
548 (type: [am = p]
549 {exp coef:0} = {
550 0.39900000000E-01 1.0000000000
551 })
552 (type: [(am = d puream = 1)]
553 {exp coef:0} = {
554 0.47900000000 1.0000000000
555 })
556 (type: [(am = d puream = 1)]
557 {exp coef:0} = {
558 0.15200000000 1.0000000000
559 })
560 ]
561%
562% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
563% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
564 chlorine: "aug-cc-pVDZ": [
565 (type: [am = s am = s am = s]
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571 403.60000000 0.12593200000 -0.38591900000E-01 0.11673800000E-01
572 145.70000000 0.29934100000 -0.99484800000E-01 0.30962200000E-01
573 56.810000000 0.42188600000 -0.20139200000 0.62953300000E-01
574 23.230000000 0.23720100000 -0.13031300000 0.46025700000E-01
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579 (type: [am = s]
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582 })
583 (type: [am = s]
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585 0.60800000000E-01 1.0000000000
586 })
587 (type: [am = p am = p]
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595 0.53220000000 0.18161500000E-02 0.57944400000
596 })
597 (type: [am = p]
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599 0.16200000000 1.0000000000
600 })
601 (type: [am = p]
602 {exp coef:0} = {
603 0.46600000000E-01 1.0000000000
604 })
605 (type: [(am = d puream = 1)]
606 {exp coef:0} = {
607 0.60000000000 1.0000000000
608 })
609 (type: [(am = d puream = 1)]
610 {exp coef:0} = {
611 0.19600000000 1.0000000000
612 })
613 ]
614%
615% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
616% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
617 argon: "aug-cc-pVDZ": [
618 (type: [am = s am = s am = s]
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628 7.6280000000 0.20050900000E-01 0.50719500000 -0.22976900000
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630 0.65040000000 0.97560700000E-03 0.44296800000E-01 0.64233100000
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632 (type: [am = s]
633 {exp coef:0} = {
634 0.23370000000 1.0000000000
635 })
636 (type: [am = s]
637 {exp coef:0} = {
638 0.70900000000E-01 1.0000000000
639 })
640 (type: [am = p am = p]
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643 106.80000000 0.43046000000E-01 -0.12171400000E-01
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647 1.6780000000 0.12280100000 0.14242500000
648 0.59090000000 -0.44599600000E-02 0.58450100000
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650 (type: [am = p]
651 {exp coef:0} = {
652 0.18520000000 1.0000000000
653 })
654 (type: [am = p]
655 {exp coef:0} = {
656 0.53300000000E-01 1.0000000000
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658 (type: [(am = d puream = 1)]
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660 0.73800000000 1.0000000000
661 })
662 (type: [(am = d puream = 1)]
663 {exp coef:0} = {
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665 })
666 ]
667%
668% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
669% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
670 gallium: "aug-cc-pVDZ": [
671 (type: [am = s am = s am = s am = s]
672 {exp coef:0 coef:1 coef:2 coef:3} = {
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679 215.18000000 0.42126280000 -0.21451410000 0.85594000000E-01 -0.19864400000E-01
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681 27.154000000 0.28372000000E-01 0.48315990000 -0.29391070000 0.73235600000E-01
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687 (type: [am = s]
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690 })
691 (type: [am = s]
692 {exp coef:0} = {
693 0.24348000000E-01 1.0000000000
694 })
695 (type: [am = p am = p am = p]
696 {exp coef:0 coef:1 coef:2} = {
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700 93.364000000 0.20657750000 -0.84175900000E-01 0.13598700000E-01
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703 6.7918000000 0.10294410000 0.23553760000 -0.42377700000E-01
704 2.8336000000 -0.72030000000E-03 0.58205870000 -0.12656610000
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708 (type: [am = p]
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712 (type: [am = p]
713 {exp coef:0} = {
714 0.15164000000E-01 1.0000000000
715 })
716 (type: [(am = d puream = 1)]
717 {exp coef:0} = {
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722 0.66675000000 0.29827500000
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724 (type: [(am = d puream = 1)]
725 {exp coef:0} = {
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727 })
728 (type: [(am = d puream = 1)]
729 {exp coef:0} = {
730 0.53700000000E-01 1.0000000000
731 })
732 ]
733%
734% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
735% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
736 germanium: "aug-cc-pVDZ": [
737 (type: [am = s am = s am = s am = s]
738 {exp coef:0 coef:1 coef:2 coef:3} = {
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748 12.450000000 -0.65903000000E-02 0.63559830000 -0.53679830000 0.15249580000
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750 1.5025000000 -0.10382000000E-02 -0.12726500000E-01 0.69471820000 -0.40739540000
751 0.24503000000 0.26950000000E-03 0.29608000000E-02 0.31573000000E-01 0.64772880000
752 })
753 (type: [am = s]
754 {exp coef:0} = {
755 0.91594000000E-01 1.0000000000
756 })
757 (type: [am = s]
758 {exp coef:0} = {
759 0.33961000000E-01 1.0000000000
760 })
761 (type: [am = p am = p am = p]
762 {exp coef:0 coef:1 coef:2} = {
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765 272.74000000 0.61049000000E-01 -0.24264300000E-01 0.48273000000E-02
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767 42.148000000 0.40389420000 -0.18002470000 0.36635400000E-01
768 18.149000000 0.39700270000 -0.16632950000 0.30786700000E-01
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774 (type: [am = p]
775 {exp coef:0} = {
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778 (type: [am = p]
779 {exp coef:0} = {
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782 (type: [(am = d puream = 1)]
783 {exp coef:0} = {
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790 (type: [(am = d puream = 1)]
791 {exp coef:0} = {
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793 })
794 (type: [(am = d puream = 1)]
795 {exp coef:0} = {
796 0.77100000000E-01 1.0000000000
797 })
798 ]
799%
800% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
801% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
802 arsenic: "aug-cc-pVDZ": [
803 (type: [am = s am = s am = s am = s]
804 {exp coef:0 coef:1 coef:2 coef:3} = {
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807 19092.668000 0.81662000000E-02 -0.25821000000E-02 0.10031000000E-02 -0.27560000000E-03
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812 101.57851000 0.27922570000 -0.18105260000 0.83517800000E-01 -0.23633900000E-01
813 31.475513000 0.30030100000E-01 0.47254100000 -0.29329350000 0.86631700000E-01
814 13.437282000 -0.68804000000E-02 0.63861940000 -0.54705200000 0.16858390000
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819 (type: [am = s]
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822 })
823 (type: [am = s]
824 {exp coef:0} = {
825 0.41152000000E-01 1.0000000000
826 })
827 (type: [am = p am = p am = p]
828 {exp coef:0 coef:1 coef:2} = {
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830 921.20201000 0.11827700000E-01 -0.46550000000E-02 0.10240000000E-02
831 297.19319000 0.59328000000E-01 -0.23917600000E-01 0.53805000000E-02
832 111.97508000 0.19651150000 -0.82562700000E-01 0.18244300000E-01
833 46.034621000 0.39978910000 -0.18067910000 0.41597900000E-01
834 19.874194000 0.40046530000 -0.17248480000 0.36299800000E-01
835 8.3860880000 0.11641960000 0.20867000000 -0.52356900000E-01
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838 0.34777900000 -0.41500000000E-03 0.20643900000E-01 0.53580940000
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840 (type: [am = p]
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843 })
844 (type: [am = p]
845 {exp coef:0} = {
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848 (type: [(am = d puream = 1)]
849 {exp coef:0} = {
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851 24.181589000 0.14113400000
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854 0.97900300000 0.28244340000
855 })
856 (type: [(am = d puream = 1)]
857 {exp coef:0} = {
858 0.30980000000 1.0000000000
859 })
860 (type: [(am = d puream = 1)]
861 {exp coef:0} = {
862 0.10780000000 1.0000000000
863 })
864 ]
865%
866% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
867% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
868 selenium: "aug-cc-pVDZ": [
869 (type: [am = s am = s am = s am = s]
870 {exp coef:0 coef:1 coef:2 coef:3} = {
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873 20435.000000 0.80872000000E-02 -0.25644000000E-02 0.10068000000E-02 -0.29380000000E-03
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875 1887.3000000 0.10829240000 -0.36722300000E-01 0.14499100000E-01 -0.42340000000E-02
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878 108.63000000 0.28159220000 -0.18365930000 0.85421200000E-01 -0.25614800000E-01
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880 14.465000000 -0.71617000000E-02 0.64147400000 -0.55707270000 0.18387000000
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885 (type: [am = s]
886 {exp coef:0} = {
887 0.13649000000 1.0000000000
888 })
889 (type: [am = s]
890 {exp coef:0} = {
891 0.48747000000E-01 1.0000000000
892 })
893 (type: [am = p am = p am = p]
894 {exp coef:0 coef:1 coef:2} = {
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896 980.34000000 0.11858800000E-01 -0.47340000000E-02 0.11308000000E-02
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898 119.25000000 0.19722010000 -0.84107100000E-01 0.20186600000E-01
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900 21.212000000 0.39947400000 -0.17350040000 0.39405000000E-01
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902 3.8236000000 0.22190000000E-03 0.58500990000 -0.20146630000
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904 0.40969000000 -0.47560000000E-03 0.19912500000E-01 0.55959440000
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906 (type: [am = p]
907 {exp coef:0} = {
908 0.12459000000 1.0000000000
909 })
910 (type: [am = p]
911 {exp coef:0} = {
912 0.35492000000E-01 1.0000000000
913 })
914 (type: [(am = d puream = 1)]
915 {exp coef:0} = {
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917 27.180000000 0.13751830000
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919 3.4168000000 0.48747170000
920 1.1479000000 0.27657690000
921 })
922 (type: [(am = d puream = 1)]
923 {exp coef:0} = {
924 0.36820000000 1.0000000000
925 })
926 (type: [(am = d puream = 1)]
927 {exp coef:0} = {
928 0.12830000000 1.0000000000
929 })
930 ]
931%
932% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
933% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
934 bromine: "aug-cc-pVDZ": [
935 (type: [am = s am = s am = s am = s]
936 {exp coef:0 coef:1 coef:2 coef:3} = {
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940 6181.9000000 0.32734100000E-01 -0.10411200000E-01 0.41659000000E-02 -0.12766000000E-02
941 2015.7000000 0.10744800000 -0.36517900000E-01 0.14568300000E-01 -0.44634000000E-02
942 727.10000000 0.26889460000 -0.99629500000E-01 0.40834500000E-01 -0.12557500000E-01
943 283.28000000 0.42044110000 -0.21413100000 0.89485900000E-01 -0.27614500000E-01
944 115.91000000 0.28380410000 -0.18609110000 0.87278600000E-01 -0.27394500000E-01
945 36.124000000 0.31545500000E-01 0.46282610000 -0.29336440000 0.96409400000E-01
946 15.532000000 -0.74268000000E-02 0.64411410000 -0.56671090000 0.19768710000
947 4.7857000000 0.27728000000E-02 0.82550200000E-01 0.51056580000 -0.22666930000
948 2.0817000000 -0.13635000000E-02 -0.14969400000E-01 0.74772140000 -0.52411650000
949 0.42028000000 0.38120000000E-03 0.35288000000E-02 0.42151200000E-01 0.68898650000
950 })
951 (type: [am = s]
952 {exp coef:0} = {
953 0.16069000000 1.0000000000
954 })
955 (type: [am = s]
956 {exp coef:0} = {
957 0.56946000000E-01 1.0000000000
958 })
959 (type: [am = p am = p am = p]
960 {exp coef:0 coef:1 coef:2} = {
961 4340.8000000 0.14448000000E-02 -0.58190000000E-03 0.15180000000E-03
962 1028.9000000 0.12128800000E-01 -0.49065000000E-02 0.12563000000E-02
963 332.02000000 0.60807700000E-01 -0.25251400000E-01 0.66224000000E-02
964 125.16000000 0.20093580000 -0.86944500000E-01 0.22381600000E-01
965 51.511000000 0.40474190000 -0.18934220000 0.50971700000E-01
966 22.281000000 0.39571510000 -0.17108820000 0.41400900000E-01
967 9.3417000000 0.11022130000 0.23687550000 -0.70397000000E-01
968 4.0132000000 -0.90900000000E-03 0.58984000000 -0.22325400000
969 1.7002000000 0.24832000000E-02 0.31719440000 -0.56417900000E-01
970 0.47194000000 -0.57440000000E-03 0.17983300000E-01 0.58080790000
971 })
972 (type: [am = p]
973 {exp coef:0} = {
974 0.14421000000 1.0000000000
975 })
976 (type: [am = p]
977 {exp coef:0} = {
978 0.41049000000E-01 1.0000000000
979 })
980 (type: [(am = d puream = 1)]
981 {exp coef:0} = {
982 104.83000000 0.22658300000E-01
983 30.272000000 0.13458950000
984 10.649000000 0.36471810000
985 3.8696000000 0.49041960000
986 1.3239000000 0.27138850000
987 })
988 (type: [(am = d puream = 1)]
989 {exp coef:0} = {
990 0.40980000000 1.0000000000
991 })
992 (type: [(am = d puream = 1)]
993 {exp coef:0} = {
994 0.17190000000 1.0000000000
995 })
996 ]
997%
998% BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
999% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
1000 krypton: "aug-cc-pVDZ": [
1001 (type: [am = s am = s am = s am = s]
1002 {exp coef:0 coef:1 coef:2 coef:3} = {
1003 681358.82000 0.19690000000E-03 -0.62200000000E-04 0.24900000000E-04 -0.79000000000E-05
1004 102126.48000 0.15286000000E-02 -0.47940000000E-03 0.19280000000E-03 -0.61400000000E-04
1005 23243.710000 0.79500000000E-02 -0.25341000000E-02 0.10149000000E-02 -0.32300000000E-03
1006 6582.0073000 0.32493800000E-01 -0.10363600000E-01 0.41857000000E-02 -0.13330000000E-02
1007 2146.4286000 0.10672400000 -0.36351600000E-01 0.14645900000E-01 -0.46672000000E-02
1008 774.33782000 0.26757010000 -0.99373700000E-01 0.41107000000E-01 -0.13135200000E-01
1009 301.67020000 0.42018510000 -0.21406100000 0.90395500000E-01 -0.29034200000E-01
1010 123.41184000 0.28580150000 -0.18831920000 0.89062300000E-01 -0.29017300000E-01
1011 38.567551000 0.32246100000E-01 0.45838160000 -0.29357180000 0.10026640000
1012 16.637379000 -0.76828000000E-02 0.64656640000 -0.57596980000 0.21038180000
1013 5.1987950000 0.29393000000E-02 0.85657900000E-01 0.49685780000 -0.23324710000
1014 2.2948140000 -0.14662000000E-02 -0.15612300000E-01 0.76168950000 -0.55464970000
1015 0.48521100000 0.41440000000E-03 0.36490000000E-02 0.45326700000E-01 0.69695220000
1016 })
1017 (type: [am = s]
1018 {exp coef:0} = {
1019 0.18627000000 1.0000000000
1020 })
1021 (type: [am = s]
1022 {exp coef:0} = {
1023 0.65145000000E-01 1.0000000000
1024 })
1025 (type: [am = p am = p am = p]
1026 {exp coef:0 coef:1 coef:2} = {
1027 4474.2699000 0.15195000000E-02 -0.62080000000E-03 0.17010000000E-03
1028 1060.5790000 0.12742400000E-01 -0.52212000000E-02 0.14064000000E-02
1029 342.20812000 0.63646500000E-01 -0.26846300000E-01 0.73963000000E-02
1030 128.99842000 0.20856350000 -0.91582300000E-01 0.24825400000E-01
1031 53.087222000 0.41224230000 -0.19681640000 0.55715500000E-01
1032 22.959425000 0.38781030000 -0.16347500000 0.41213200000E-01
1033 9.5073000000 0.10038200000 0.27382040000 -0.87605700000E-01
1034 4.0830550000 -0.25078000000E-02 0.59815920000 -0.24405860000
1035 1.7504460000 0.27139000000E-02 0.27504530000 -0.29500700000E-01
1036 0.52919000000 -0.69770000000E-03 0.12770600000E-01 0.60122950000
1037 })
1038 (type: [am = p]
1039 {exp coef:0} = {
1040 0.16436900000 1.0000000000
1041 })
1042 (type: [am = p]
1043 {exp coef:0} = {
1044 0.46606000000E-01 1.0000000000
1045 })
1046 (type: [(am = d puream = 1)]
1047 {exp coef:0} = {
1048 115.52532000 0.21955700000E-01
1049 33.465246000 0.13216200000
1050 11.830459000 0.36334840000
1051 4.3397710000 0.49295820000
1052 1.5075240000 0.26675600000
1053 })
1054 (type: [(am = d puream = 1)]
1055 {exp coef:0} = {
1056 0.50300000000 1.0000000000
1057 })
1058 (type: [(am = d puream = 1)]
1059 {exp coef:0} = {
1060 0.21550000000 1.0000000000
1061 })
1062 ]
1063)
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