source: ThirdParty/mpqc_open/lib/basis/aug-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: 23.2 KB
RevLine 
[0b990d]1%BASIS "aug-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%Elements References
19%-------- ---------
20% H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
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: (9s,4p,1d) -> [3s,2p,1d]
28% AUGMENTING FUNCTIONS: Tight (1s,1p)
29% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
30 boron: "aug-cc-pCVDZ": [
31 (type: [am = s am = s]
32 {exp coef:0 coef:1} = {
33 4570.0000000 0.69600000000E-03 -0.13900000000E-03
34 685.90000000 0.53530000000E-02 -0.10970000000E-02
35 156.50000000 0.27134000000E-01 -0.54440000000E-02
36 44.470000000 0.10138000000 -0.21916000000E-01
37 14.480000000 0.27205500000 -0.59751000000E-01
38 5.1310000000 0.44840300000 -0.13873200000
39 1.8980000000 0.29012300000 -0.13148200000
40 0.33290000000 0.14322000000E-01 0.53952600000
41 })
42 (type: [am = s]
43 {exp coef:0} = {
44 0.10430000000 1.0000000000
45 })
46 (type: [am = s]
47 {exp coef:0} = {
48 3.0660000000 1.0000000000
49 })
50 (type: [am = s]
51 {exp coef:0} = {
52 0.31050000000E-01 1.0000000000
53 })
54 (type: [am = p]
55 {exp coef:0} = {
56 6.0010000000 0.35481000000E-01
57 1.2410000000 0.19807200000
58 0.33640000000 0.50523000000
59 })
60 (type: [am = p]
61 {exp coef:0} = {
62 0.95380000000E-01 1.0000000000
63 })
64 (type: [am = p]
65 {exp coef:0} = {
66 9.9400000000 1.0000000000
67 })
68 (type: [am = p]
69 {exp coef:0} = {
70 0.23780000000E-01 1.0000000000
71 })
72 (type: [(am = d puream = 1)]
73 {exp coef:0} = {
74 0.34300000000 1.0000000000
75 })
76 (type: [(am = d puream = 1)]
77 {exp coef:0} = {
78 0.90400000000E-01 1.0000000000
79 })
80 ]
81%
82% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
83% AUGMENTING FUNCTIONS: Tight (1s,1p)
84% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
85 carbon: "aug-cc-pCVDZ": [
86 (type: [am = s am = s]
87 {exp coef:0 coef:1} = {
88 6665.0000000 0.69200000000E-03 -0.14600000000E-03
89 1000.0000000 0.53290000000E-02 -0.11540000000E-02
90 228.00000000 0.27077000000E-01 -0.57250000000E-02
91 64.710000000 0.10171800000 -0.23312000000E-01
92 21.060000000 0.27474000000 -0.63955000000E-01
93 7.4950000000 0.44856400000 -0.14998100000
94 2.7970000000 0.28507400000 -0.12726200000
95 0.52150000000 0.15204000000E-01 0.54452900000
96 })
97 (type: [am = s]
98 {exp coef:0} = {
99 0.15960000000 1.0000000000
100 })
101 (type: [am = s]
102 {exp coef:0} = {
103 4.5300000000 1.0000000000
104 })
105 (type: [am = s]
106 {exp coef:0} = {
107 0.46900000000E-01 1.0000000000
108 })
109 (type: [am = p]
110 {exp coef:0} = {
111 9.4390000000 0.38109000000E-01
112 2.0020000000 0.20948000000
113 0.54560000000 0.50855700000
114 })
115 (type: [am = p]
116 {exp coef:0} = {
117 0.15170000000 1.0000000000
118 })
119 (type: [am = p]
120 {exp coef:0} = {
121 14.557000000 1.0000000000
122 })
123 (type: [am = p]
124 {exp coef:0} = {
125 0.40410000000E-01 1.0000000000
126 })
127 (type: [(am = d puream = 1)]
128 {exp coef:0} = {
129 0.55000000000 1.0000000000
130 })
131 (type: [(am = d puream = 1)]
132 {exp coef:0} = {
133 0.15100000000 1.0000000000
134 })
135 ]
136%
137% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
138% AUGMENTING FUNCTIONS: Tight (1s,1p)
139% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
140 nitrogen: "aug-cc-pCVDZ": [
141 (type: [am = s am = s]
142 {exp coef:0 coef:1} = {
143 9046.0000000 0.70000000000E-03 -0.15300000000E-03
144 1357.0000000 0.53890000000E-02 -0.12080000000E-02
145 309.30000000 0.27406000000E-01 -0.59920000000E-02
146 87.730000000 0.10320700000 -0.24544000000E-01
147 28.560000000 0.27872300000 -0.67459000000E-01
148 10.210000000 0.44854000000 -0.15807800000
149 3.8380000000 0.27823800000 -0.12183100000
150 0.74660000000 0.15440000000E-01 0.54900300000
151 })
152 (type: [am = s]
153 {exp coef:0} = {
154 0.22480000000 1.0000000000
155 })
156 (type: [am = s]
157 {exp coef:0} = {
158 6.2330000000 1.0000000000
159 })
160 (type: [am = s]
161 {exp coef:0} = {
162 0.61240000000E-01 1.0000000000
163 })
164 (type: [am = p]
165 {exp coef:0} = {
166 13.550000000 0.39919000000E-01
167 2.9170000000 0.21716900000
168 0.79730000000 0.51031900000
169 })
170 (type: [am = p]
171 {exp coef:0} = {
172 0.21850000000 1.0000000000
173 })
174 (type: [am = p]
175 {exp coef:0} = {
176 19.977000000 1.0000000000
177 })
178 (type: [am = p]
179 {exp coef:0} = {
180 0.56110000000E-01 1.0000000000
181 })
182 (type: [(am = d puream = 1)]
183 {exp coef:0} = {
184 0.81700000000 1.0000000000
185 })
186 (type: [(am = d puream = 1)]
187 {exp coef:0} = {
188 0.23000000000 1.0000000000
189 })
190 ]
191%
192% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
193% AUGMENTING FUNCTIONS: Tight (1s,1p)
194% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
195 oxygen: "aug-cc-pCVDZ": [
196 (type: [am = s am = s]
197 {exp coef:0 coef:1} = {
198 11720.000000 0.71000000000E-03 -0.16000000000E-03
199 1759.0000000 0.54700000000E-02 -0.12630000000E-02
200 400.80000000 0.27837000000E-01 -0.62670000000E-02
201 113.70000000 0.10480000000 -0.25716000000E-01
202 37.030000000 0.28306200000 -0.70924000000E-01
203 13.270000000 0.44871900000 -0.16541100000
204 5.0250000000 0.27095200000 -0.11695500000
205 1.0130000000 0.15458000000E-01 0.55736800000
206 })
207 (type: [am = s]
208 {exp coef:0} = {
209 0.30230000000 1.0000000000
210 })
211 (type: [am = s]
212 {exp coef:0} = {
213 8.2150000000 1.0000000000
214 })
215 (type: [am = s]
216 {exp coef:0} = {
217 0.78960000000E-01 1.0000000000
218 })
219 (type: [am = p]
220 {exp coef:0} = {
221 17.700000000 0.43018000000E-01
222 3.8540000000 0.22891300000
223 1.0460000000 0.50872800000
224 })
225 (type: [am = p]
226 {exp coef:0} = {
227 0.27530000000 1.0000000000
228 })
229 (type: [am = p]
230 {exp coef:0} = {
231 26.056000000 1.0000000000
232 })
233 (type: [am = p]
234 {exp coef:0} = {
235 0.68560000000E-01 1.0000000000
236 })
237 (type: [(am = d puream = 1)]
238 {exp coef:0} = {
239 1.1850000000 1.0000000000
240 })
241 (type: [(am = d puream = 1)]
242 {exp coef:0} = {
243 0.33200000000 1.0000000000
244 })
245 ]
246%
247% BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
248% AUGMENTING FUNCTIONS: Tight (1s,1p)
249% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
250 fluorine: "aug-cc-pCVDZ": [
251 (type: [am = s am = s]
252 {exp coef:0 coef:1} = {
253 14710.000000 0.72100000000E-03 -0.16500000000E-03
254 2207.0000000 0.55530000000E-02 -0.13080000000E-02
255 502.80000000 0.28267000000E-01 -0.64950000000E-02
256 142.60000000 0.10644400000 -0.26691000000E-01
257 46.470000000 0.28681400000 -0.73690000000E-01
258 16.700000000 0.44864100000 -0.17077600000
259 6.3560000000 0.26476100000 -0.11232700000
260 1.3160000000 0.15333000000E-01 0.56281400000
261 })
262 (type: [am = s]
263 {exp coef:0} = {
264 0.38970000000 1.0000000000
265 })
266 (type: [am = s]
267 {exp coef:0} = {
268 10.426000000 1.0000000000
269 })
270 (type: [am = s]
271 {exp coef:0} = {
272 0.98630000000E-01 1.0000000000
273 })
274 (type: [am = p]
275 {exp coef:0} = {
276 22.670000000 0.44878000000E-01
277 4.9770000000 0.23571800000
278 1.3470000000 0.50852100000
279 })
280 (type: [am = p]
281 {exp coef:0} = {
282 0.34710000000 1.0000000000
283 })
284 (type: [am = p]
285 {exp coef:0} = {
286 32.830000000 1.0000000000
287 })
288 (type: [am = p]
289 {exp coef:0} = {
290 0.85020000000E-01 1.0000000000
291 })
292 (type: [(am = d puream = 1)]
293 {exp coef:0} = {
294 1.6400000000 1.0000000000
295 })
296 (type: [(am = d puream = 1)]
297 {exp coef:0} = {
298 0.46400000000 1.0000000000
299 })
300 ]
301%
302% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
303% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
304% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
305 aluminum: "aug-cc-pCVDZ": [
306 (type: [am = s am = s am = s]
307 {exp coef:0 coef:1 coef:2} = {
308 64150.000000 0.29025000000E-03 -0.75804800000E-04 0.17507800000E-04
309 9617.0000000 0.22506400000E-02 -0.58179100000E-03 0.13420800000E-03
310 2189.0000000 0.11645900000E-01 -0.30811300000E-02 0.71244200000E-03
311 620.50000000 0.46737700000E-01 -0.12311200000E-01 0.28433000000E-02
312 202.70000000 0.14629900000 -0.41978100000E-01 0.97684200000E-02
313 73.150000000 0.33028300000 -0.10337100000 0.24185000000E-01
314 28.550000000 0.41586100000 -0.19630800000 0.47499300000E-01
315 11.770000000 0.18925300000 -0.83000200000E-01 0.20362100000E-01
316 3.3000000000 0.11588900000E-01 0.54104000000 -0.15878800000
317 1.1730000000 -0.12838500000E-02 0.57879600000 -0.31169400000
318 0.17520000000 0.42588300000E-03 0.28814700000E-01 0.62014700000
319 })
320 (type: [am = s]
321 {exp coef:0} = {
322 0.64730000000E-01 1.0000000000
323 })
324 (type: [am = s]
325 {exp coef:0} = {
326 4.0300000000 1.0000000000
327 })
328 (type: [am = s]
329 {exp coef:0} = {
330 0.23100000000E-01 1.0000000000
331 })
332 (type: [am = p am = p]
333 {exp coef:0 coef:1} = {
334 258.80000000 0.40684700000E-02 -0.74805300000E-03
335 60.890000000 0.30681500000E-01 -0.54579600000E-02
336 19.140000000 0.12914900000 -0.24537100000E-01
337 6.8810000000 0.32083100000 -0.58213800000E-01
338 2.5740000000 0.45381500000 -0.98375600000E-01
339 0.95720000000 0.27506600000 -0.26006400000E-01
340 0.20990000000 0.19080700000E-01 0.46402000000
341 })
342 (type: [am = p]
343 {exp coef:0} = {
344 0.59860000000E-01 1.0000000000
345 })
346 (type: [am = p]
347 {exp coef:0} = {
348 1.5290000000 1.0000000000
349 })
350 (type: [am = p]
351 {exp coef:0} = {
352 0.15300000000E-01 1.0000000000
353 })
354 (type: [(am = d puream = 1)]
355 {exp coef:0} = {
356 0.18900000000 1.0000000000
357 })
358 (type: [(am = d puream = 1)]
359 {exp coef:0} = {
360 4.7250000000 1.0000000000
361 })
362 (type: [(am = d puream = 1)]
363 {exp coef:0} = {
364 0.53500000000E-01 1.0000000000
365 })
366 ]
367%
368% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
369% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
370% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
371 silicon: "aug-cc-pCVDZ": [
372 (type: [am = s am = s am = s]
373 {exp coef:0 coef:1 coef:2} = {
374 78860.000000 0.27044300000E-03 -0.72317700000E-04 0.18511300000E-04
375 11820.000000 0.20971700000E-02 -0.55511600000E-03 0.14223600000E-03
376 2692.0000000 0.10850600000E-01 -0.29380500000E-02 0.75218500000E-03
377 763.40000000 0.43675400000E-01 -0.11768700000E-01 0.30227900000E-02
378 249.60000000 0.13765300000 -0.40290700000E-01 0.10367700000E-01
379 90.280000000 0.31664400000 -0.10060900000 0.26256300000E-01
380 35.290000000 0.41858100000 -0.19652800000 0.52398900000E-01
381 14.510000000 0.21021200000 -0.10238200000 0.29095900000E-01
382 4.0530000000 0.14495200000E-01 0.52719000000 -0.17800300000
383 1.4820000000 -0.20359000000E-02 0.59325100000 -0.34687400000
384 0.25170000000 0.62418600000E-03 0.33265200000E-01 0.62302000000
385 })
386 (type: [am = s]
387 {exp coef:0} = {
388 0.92430000000E-01 1.0000000000
389 })
390 (type: [am = s]
391 {exp coef:0} = {
392 4.9590000000 1.0000000000
393 })
394 (type: [am = s]
395 {exp coef:0} = {
396 0.33200000000E-01 1.0000000000
397 })
398 (type: [am = p am = p]
399 {exp coef:0 coef:1} = {
400 315.90000000 0.39265600000E-02 -0.85830200000E-03
401 74.420000000 0.29881100000E-01 -0.63032800000E-02
402 23.480000000 0.12721200000 -0.28825500000E-01
403 8.4880000000 0.32094300000 -0.69456000000E-01
404 3.2170000000 0.45542900000 -0.11949300000
405 1.2290000000 0.26856300000 -0.19958100000E-01
406 0.29640000000 0.18833600000E-01 0.51026800000
407 })
408 (type: [am = p]
409 {exp coef:0} = {
410 0.87680000000E-01 1.0000000000
411 })
412 (type: [am = p]
413 {exp coef:0} = {
414 1.9980000000 1.0000000000
415 })
416 (type: [am = p]
417 {exp coef:0} = {
418 0.25000000000E-01 1.0000000000
419 })
420 (type: [(am = d puream = 1)]
421 {exp coef:0} = {
422 0.27500000000 1.0000000000
423 })
424 (type: [(am = d puream = 1)]
425 {exp coef:0} = {
426 5.8060000000 1.0000000000
427 })
428 (type: [(am = d puream = 1)]
429 {exp coef:0} = {
430 0.82300000000E-01 1.0000000000
431 })
432 ]
433%
434% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
435% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
436% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
437 phosphorus: "aug-cc-pCVDZ": [
438 (type: [am = s am = s am = s]
439 {exp coef:0 coef:1 coef:2} = {
440 94840.000000 0.25550900000E-03 -0.69693900000E-04 0.19119900000E-04
441 14220.000000 0.19819300000E-02 -0.53526600000E-03 0.14722300000E-03
442 3236.0000000 0.10276000000E-01 -0.28370900000E-02 0.77791200000E-03
443 917.10000000 0.41482300000E-01 -0.11398300000E-01 0.31454600000E-02
444 299.50000000 0.13198400000 -0.39292900000E-01 0.10820000000E-01
445 108.10000000 0.30866200000 -0.99636400000E-01 0.27995700000E-01
446 42.180000000 0.42064700000 -0.19798300000 0.56397800000E-01
447 17.280000000 0.22287800000 -0.11486000000 0.35819000000E-01
448 4.8580000000 0.16403500000E-01 0.51859500000 -0.19338700000
449 1.8180000000 -0.25425500000E-02 0.60184700000 -0.37209700000
450 0.33720000000 0.74805000000E-03 0.36861200000E-01 0.62424600000
451 })
452 (type: [am = s]
453 {exp coef:0} = {
454 0.12320000000 1.0000000000
455 })
456 (type: [am = s]
457 {exp coef:0} = {
458 5.9770000000 1.0000000000
459 })
460 (type: [am = s]
461 {exp coef:0} = {
462 0.41700000000E-01 1.0000000000
463 })
464 (type: [am = p am = p]
465 {exp coef:0 coef:1} = {
466 370.50000000 0.39500500000E-02 -0.95983200000E-03
467 87.330000000 0.30249200000E-01 -0.71117700000E-02
468 27.590000000 0.12955400000 -0.32712200000E-01
469 10.000000000 0.32759400000 -0.79578400000E-01
470 3.8250000000 0.45699200000 -0.13501600000
471 1.4940000000 0.25308600000 -0.91058500000E-02
472 0.39210000000 0.16879800000E-01 0.53780200000
473 })
474 (type: [am = p]
475 {exp coef:0} = {
476 0.11860000000 1.0000000000
477 })
478 (type: [am = p]
479 {exp coef:0} = {
480 2.5240000000 1.0000000000
481 })
482 (type: [am = p]
483 {exp coef:0} = {
484 0.34300000000E-01 1.0000000000
485 })
486 (type: [(am = d puream = 1)]
487 {exp coef:0} = {
488 0.37300000000 1.0000000000
489 })
490 (type: [(am = d puream = 1)]
491 {exp coef:0} = {
492 7.0200000000 1.0000000000
493 })
494 (type: [(am = d puream = 1)]
495 {exp coef:0} = {
496 0.11300000000 1.0000000000
497 })
498 ]
499%
500% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
501% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
502% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
503 sulfur: "aug-cc-pCVDZ": [
504 (type: [am = s am = s am = s]
505 {exp coef:0 coef:1 coef:2} = {
506 110800.00000 0.24763500000E-03 -0.68703900000E-04 0.19907700000E-04
507 16610.000000 0.19202600000E-02 -0.52768100000E-03 0.15348300000E-03
508 3781.0000000 0.99619200000E-02 -0.27967100000E-02 0.80950300000E-03
509 1071.0000000 0.40297500000E-01 -0.11265100000E-01 0.32897400000E-02
510 349.80000000 0.12860400000 -0.38883400000E-01 0.11296700000E-01
511 126.30000000 0.30348000000 -0.99502500000E-01 0.29638500000E-01
512 49.260000000 0.42143200000 -0.19974000000 0.59985100000E-01
513 20.160000000 0.23078100000 -0.12336000000 0.41324800000E-01
514 5.7200000000 0.17897100000E-01 0.51319400000 -0.20747400000
515 2.1820000000 -0.29751600000E-02 0.60712000000 -0.39288900000
516 0.43270000000 0.84952200000E-03 0.39675300000E-01 0.63284000000
517 })
518 (type: [am = s]
519 {exp coef:0} = {
520 0.15700000000 1.0000000000
521 })
522 (type: [am = s]
523 {exp coef:0} = {
524 7.0830000000 1.0000000000
525 })
526 (type: [am = s]
527 {exp coef:0} = {
528 0.50700000000E-01 1.0000000000
529 })
530 (type: [am = p am = p]
531 {exp coef:0 coef:1} = {
532 399.70000000 0.44754100000E-02 -0.11625100000E-02
533 94.190000000 0.34170800000E-01 -0.86566400000E-02
534 29.750000000 0.14425000000 -0.39088600000E-01
535 10.770000000 0.35392800000 -0.93462500000E-01
536 4.1190000000 0.45908500000 -0.14799400000
537 1.6250000000 0.20638300000 0.30190400000E-01
538 0.47260000000 0.10214100000E-01 0.56157300000
539 })
540 (type: [am = p]
541 {exp coef:0} = {
542 0.14070000000 1.0000000000
543 })
544 (type: [am = p]
545 {exp coef:0} = {
546 3.0890000000 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 8.3630000000 1.0000000000
559 })
560 (type: [(am = d puream = 1)]
561 {exp coef:0} = {
562 0.15200000000 1.0000000000
563 })
564 ]
565%
566% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
567% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
568% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
569 chlorine: "aug-cc-pCVDZ": [
570 (type: [am = s am = s am = s]
571 {exp coef:0 coef:1 coef:2} = {
572 127900.00000 0.24115300000E-03 -0.67892200000E-04 0.20498600000E-04
573 19170.000000 0.18709500000E-02 -0.52183600000E-03 0.15829800000E-03
574 4363.0000000 0.97082700000E-02 -0.27651300000E-02 0.83363900000E-03
575 1236.0000000 0.39315300000E-01 -0.11153700000E-01 0.33988000000E-02
576 403.60000000 0.12593200000 -0.38591900000E-01 0.11673800000E-01
577 145.70000000 0.29934100000 -0.99484800000E-01 0.30962200000E-01
578 56.810000000 0.42188600000 -0.20139200000 0.62953300000E-01
579 23.230000000 0.23720100000 -0.13031300000 0.46025700000E-01
580 6.6440000000 0.19153100000E-01 0.50944300000 -0.21931200000
581 2.5750000000 -0.33479200000E-02 0.61072500000 -0.40877300000
582 0.53710000000 0.92988300000E-03 0.42154900000E-01 0.63846500000
583 })
584 (type: [am = s]
585 {exp coef:0} = {
586 0.19380000000 1.0000000000
587 })
588 (type: [am = s]
589 {exp coef:0} = {
590 8.2730000000 1.0000000000
591 })
592 (type: [am = s]
593 {exp coef:0} = {
594 0.60800000000E-01 1.0000000000
595 })
596 (type: [am = p am = p]
597 {exp coef:0 coef:1} = {
598 417.60000000 0.52598200000E-02 -0.14357000000E-02
599 98.330000000 0.39833200000E-01 -0.10779600000E-01
600 31.040000000 0.16465500000 -0.47007500000E-01
601 11.190000000 0.38732200000 -0.11103000000
602 4.2490000000 0.45707200000 -0.15327500000
603 1.6240000000 0.15163600000 0.89460900000E-01
604 0.53220000000 0.18161500000E-02 0.57944400000
605 })
606 (type: [am = p]
607 {exp coef:0} = {
608 0.16200000000 1.0000000000
609 })
610 (type: [am = p]
611 {exp coef:0} = {
612 3.6970000000 1.0000000000
613 })
614 (type: [am = p]
615 {exp coef:0} = {
616 0.46600000000E-01 1.0000000000
617 })
618 (type: [(am = d puream = 1)]
619 {exp coef:0} = {
620 0.60000000000 1.0000000000
621 })
622 (type: [(am = d puream = 1)]
623 {exp coef:0} = {
624 9.8440000000 1.0000000000
625 })
626 (type: [(am = d puream = 1)]
627 {exp coef:0} = {
628 0.19600000000 1.0000000000
629 })
630 ]
631%
632% BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
633% AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
634% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
635 argon: "aug-cc-pCVDZ": [
636 (type: [am = s am = s am = s]
637 {exp coef:0 coef:1 coef:2} = {
638 145700.00000 0.23670000000E-03 -0.67491000000E-04 0.21045700000E-04
639 21840.000000 0.18352300000E-02 -0.51852200000E-03 0.16256500000E-03
640 4972.0000000 0.95286000000E-02 -0.27482500000E-02 0.85546300000E-03
641 1408.0000000 0.38628300000E-01 -0.11100700000E-01 0.34974500000E-02
642 459.70000000 0.12408100000 -0.38482000000E-01 0.12015600000E-01
643 165.90000000 0.29647100000 -0.99759900000E-01 0.32136800000E-01
644 64.690000000 0.42206800000 -0.20308800000 0.65527900000E-01
645 26.440000000 0.24171100000 -0.13560800000 0.49937000000E-01
646 7.6280000000 0.20050900000E-01 0.50719500000 -0.22976900000
647 2.9960000000 -0.36100000000E-02 0.61289800000 -0.42100600000
648 0.65040000000 0.97560700000E-03 0.44296800000E-01 0.64233100000
649 })
650 (type: [am = s]
651 {exp coef:0} = {
652 0.23370000000 1.0000000000
653 })
654 (type: [am = s]
655 {exp coef:0} = {
656 9.5480000000 1.0000000000
657 })
658 (type: [am = s]
659 {exp coef:0} = {
660 0.70900000000E-01 1.0000000000
661 })
662 (type: [am = p am = p]
663 {exp coef:0 coef:1} = {
664 453.70000000 0.57055500000E-02 -0.16065500000E-02
665 106.80000000 0.43046000000E-01 -0.12171400000E-01
666 33.730000000 0.17659100000 -0.52078900000E-01
667 12.130000000 0.40686300000 -0.12373700000
668 4.5940000000 0.45254900000 -0.15161900000
669 1.6780000000 0.12280100000 0.14242500000
670 0.59090000000 -0.44599600000E-02 0.58450100000
671 })
672 (type: [am = p]
673 {exp coef:0} = {
674 0.18520000000 1.0000000000
675 })
676 (type: [am = p]
677 {exp coef:0} = {
678 4.3610000000 1.0000000000
679 })
680 (type: [am = p]
681 {exp coef:0} = {
682 0.53300000000E-01 1.0000000000
683 })
684 (type: [(am = d puream = 1)]
685 {exp coef:0} = {
686 0.73800000000 1.0000000000
687 })
688 (type: [(am = d puream = 1)]
689 {exp coef:0} = {
690 11.459000000 1.0000000000
691 })
692 (type: [(am = d puream = 1)]
693 {exp coef:0} = {
694 0.24000000000 1.0000000000
695 })
696 ]
697)
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