source: ThirdParty/mpqc_open/lib/basis/6-31PPg.kv@ 860145

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open 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_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 860145 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: 20.8 KB
RevLine 
[0b990d]1%BASIS "6-31++G" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5% H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
6%Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
7% Pople, J. Chem. Phys. 62, 2921 (1975).
8%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
9% D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
10%K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
11% 109, 1223 (1998)
12%**
13% Note: He and Ne are unpublished basis sets taken from the Gaussian
14% program
15%Elements Reference
16%-------- ----------
17%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
18% (1983).
19%
20%
21% BASIS SET: (4s) -> [2s]
22 hydrogen: "6-31++G": [
23 (type: [am = s]
24 {exp coef:0} = {
25 18.731137000 0.03349460
26 2.825393700 0.23472695
27 0.640121700 0.81375733
28 })
29 (type: [am = s]
30 {exp coef:0} = {
31 0.161277800 1.00000000
32 })
33% AUGMENTING FUNCTIONS: (Diffuse s)
34 (type: [am = s]
35 {exp coef:0} = {
36 0.03600000 1.00000000
37 })
38 ]
39%
40% BASIS SET: (4s) -> [2s]
41 helium: "6-31++G": [
42 (type: [am = s]
43 {exp coef:0} = {
44 38.421634000 0.02376600
45 5.778030000 0.15467900
46 1.241774000 0.46963000
47 })
48 (type: [am = s]
49 {exp coef:0} = {
50 0.297964000 1.00000000
51 })
52 ]
53%
54% BASIS SET: (10s,4p) -> [3s,2p]
55 lithium: "6-31++G": [
56 (type: [am = s]
57 {exp coef:0} = {
58 642.418920000 0.00214260
59 96.798515000 0.01620890
60 22.091121000 0.07731560
61 6.201070300 0.24578600
62 1.935117700 0.47018900
63 0.636735800 0.34547080
64 })
65 (type: [am = p am = s]
66 {exp coef:1 coef:0} = {
67 2.324918400 -0.03509170 0.00894150
68 0.632430600 -0.19123280 0.14100950
69 0.079053400 1.08398780 0.94536370
70 })
71 (type: [am = p am = s]
72 {exp coef:1 coef:0} = {
73 0.035962000 1.00000000 1.00000000
74 })
75% AUGMENTING FUNCTIONS: (Diffuse sp)
76 (type: [am = p am = s]
77 {exp coef:1 coef:0} = {
78 0.00740000 1.00000000 1.00000000
79 })
80 ]
81%
82% BASIS SET: (10s,4p) -> [3s,2p]
83 beryllium: "6-31++G": [
84 (type: [am = s]
85 {exp coef:0} = {
86 1264.585700000 0.00194480
87 189.936810000 0.01483510
88 43.159089000 0.07209060
89 12.098663000 0.23715420
90 3.806323200 0.46919870
91 1.272890300 0.35652020
92 })
93 (type: [am = p am = s]
94 {exp coef:1 coef:0} = {
95 3.196463100 -0.11264870 0.05598020
96 0.747813300 -0.22950640 0.26155060
97 0.219966300 1.18691670 0.79397230
98 })
99 (type: [am = p am = s]
100 {exp coef:1 coef:0} = {
101 0.082309900 1.00000000 1.00000000
102 })
103% AUGMENTING FUNCTIONS: (Diffuse sp)
104 (type: [am = p am = s]
105 {exp coef:1 coef:0} = {
106 0.02070000 1.00000000 1.00000000
107 })
108 ]
109%
110% BASIS SET: (10s,4p) -> [3s,2p]
111 boron: "6-31++G": [
112 (type: [am = s]
113 {exp coef:0} = {
114 2068.882300000 0.00186630
115 310.649570000 0.01425150
116 70.683033000 0.06955160
117 19.861080000 0.23257290
118 6.299304800 0.46707870
119 2.127027000 0.36343140
120 })
121 (type: [am = p am = s]
122 {exp coef:1 coef:0} = {
123 4.727971000 -0.13039380 0.07459760
124 1.190337700 -0.13078890 0.30784670
125 0.359411700 1.13094440 0.74345680
126 })
127 (type: [am = p am = s]
128 {exp coef:1 coef:0} = {
129 0.126751200 1.00000000 1.00000000
130 })
131% AUGMENTING FUNCTIONS: (Diffuse sp)
132 (type: [am = p am = s]
133 {exp coef:1 coef:0} = {
134 0.03150000 1.00000000 1.00000000
135 })
136 ]
137%
138% BASIS SET: (10s,4p) -> [3s,2p]
139 carbon: "6-31++G": [
140 (type: [am = s]
141 {exp coef:0} = {
142 3047.524900000 0.00183470
143 457.369510000 0.01403730
144 103.948690000 0.06884260
145 29.210155000 0.23218440
146 9.286663000 0.46794130
147 3.163927000 0.36231200
148 })
149 (type: [am = p am = s]
150 {exp coef:1 coef:0} = {
151 7.868272400 -0.11933240 0.06899910
152 1.881288500 -0.16085420 0.31642400
153 0.544249300 1.14345640 0.74430830
154 })
155 (type: [am = p am = s]
156 {exp coef:1 coef:0} = {
157 0.168714400 1.00000000 1.00000000
158 })
159% AUGMENTING FUNCTIONS: (Diffuse sp)
160 (type: [am = p am = s]
161 {exp coef:1 coef:0} = {
162 0.04380000 1.00000000 1.00000000
163 })
164 ]
165%
166% BASIS SET: (10s,4p) -> [3s,2p]
167 nitrogen: "6-31++G": [
168 (type: [am = s]
169 {exp coef:0} = {
170 4173.511000000 0.00183480
171 627.457900000 0.01399500
172 142.902100000 0.06858700
173 40.234330000 0.23224100
174 12.820210000 0.46907000
175 4.390437000 0.36045500
176 })
177 (type: [am = p am = s]
178 {exp coef:1 coef:0} = {
179 11.626358000 -0.11496100 0.06758000
180 2.716280000 -0.16911800 0.32390700
181 0.772218000 1.14585200 0.74089500
182 })
183 (type: [am = p am = s]
184 {exp coef:1 coef:0} = {
185 0.212031300 1.00000000 1.00000000
186 })
187% AUGMENTING FUNCTIONS: (Diffuse sp)
188 (type: [am = p am = s]
189 {exp coef:1 coef:0} = {
190 0.06390000 1.00000000 1.00000000
191 })
192 ]
193%
194% BASIS SET: (10s,4p) -> [3s,2p]
195 oxygen: "6-31++G": [
196 (type: [am = s]
197 {exp coef:0} = {
198 5484.671700000 0.00183110
199 825.234950000 0.01395010
200 188.046960000 0.06844510
201 52.964500000 0.23271430
202 16.897570000 0.47019300
203 5.799635300 0.35852090
204 })
205 (type: [am = p am = s]
206 {exp coef:1 coef:0} = {
207 15.539616000 -0.11077750 0.07087430
208 3.599933600 -0.14802630 0.33975280
209 1.013761800 1.13076700 0.72715860
210 })
211 (type: [am = p am = s]
212 {exp coef:1 coef:0} = {
213 0.270005800 1.00000000 1.00000000
214 })
215% AUGMENTING FUNCTIONS: (Diffuse sp)
216 (type: [am = p am = s]
217 {exp coef:1 coef:0} = {
218 0.08450000 1.00000000 1.00000000
219 })
220 ]
221%
222% BASIS SET: (10s,4p) -> [3s,2p]
223 fluorine: "6-31++G": [
224 (type: [am = s]
225 {exp coef:0} = {
226 7001.713090000 0.00181962
227 1051.366090000 0.01391608
228 239.285690000 0.06840532
229 67.397445300 0.23318576
230 21.519957300 0.47126744
231 7.403101300 0.35661855
232 })
233 (type: [am = p am = s]
234 {exp coef:1 coef:0} = {
235 20.847952800 -0.10850698 0.07162872
236 4.808308340 -0.14645166 0.34591210
237 1.344069860 1.12868858 0.72246996
238 })
239 (type: [am = p am = s]
240 {exp coef:1 coef:0} = {
241 0.358151393 1.00000000 1.00000000
242 })
243% AUGMENTING FUNCTIONS: (Diffuse sp)
244 (type: [am = p am = s]
245 {exp coef:1 coef:0} = {
246 0.10760000 1.00000000 1.00000000
247 })
248 ]
249%
250% BASIS SET: (10s,4p) -> [3s,2p]
251 neon: "6-31++G": [
252 (type: [am = s]
253 {exp coef:0} = {
254 8425.851530000 0.00188435
255 1268.519400000 0.01433690
256 289.621414000 0.07010962
257 81.859004000 0.23737327
258 26.251507900 0.47300713
259 9.094720510 0.34840124
260 })
261 (type: [am = p am = s]
262 {exp coef:1 coef:0} = {
263 26.532131000 -0.10711829 0.07190959
264 6.101755010 -0.14616382 0.34951337
265 1.696271530 1.12777350 0.71994051
266 })
267 (type: [am = p am = s]
268 {exp coef:1 coef:0} = {
269 0.445818700 1.00000000 1.00000000
270 })
271% AUGMENTING FUNCTIONS: (Diffuse sp)
272 (type: [am = p am = s]
273 {exp coef:1 coef:0} = {
274 0.13000000 1.00000000 1.00000000
275 })
276 ]
277%
278% BASIS SET: (16s,10p) -> [4s,3p]
279 sodium: "6-31++G": [
280 (type: [am = s]
281 {exp coef:0} = {
282 9993.200000000 0.00193770
283 1499.890000000 0.01480700
284 341.951000000 0.07270600
285 94.679700000 0.25262900
286 29.734500000 0.49324200
287 10.006300000 0.31316900
288 })
289 (type: [am = p am = s]
290 {exp coef:1 coef:0} = {
291 150.963000000 -0.00354210 0.00500170
292 35.587800000 -0.04395900 0.03551100
293 11.168300000 -0.10975210 0.14282500
294 3.902010000 0.18739800 0.33862000
295 1.381770000 0.64669900 0.45157900
296 0.466382000 0.30605800 0.27327100
297 })
298 (type: [am = p am = s]
299 {exp coef:1 coef:0} = {
300 0.497966000 -0.24850300 -0.02302300
301 0.084353000 -0.13170400 0.95035900
302 0.066635000 1.23352000 0.05985800
303 })
304 (type: [am = p am = s]
305 {exp coef:1 coef:0} = {
306 0.025954400 1.00000000 1.00000000
307 })
308% AUGMENTING FUNCTIONS: (Diffuse sp)
309 (type: [am = p am = s]
310 {exp coef:1 coef:0} = {
311 0.00760000 1.00000000 1.00000000
312 })
313 ]
314%
315% BASIS SET: (16s,10p) -> [4s,3p]
316 magnesium: "6-31++G": [
317 (type: [am = s]
318 {exp coef:0} = {
319 11722.800000000 0.00197780
320 1759.930000000 0.01511400
321 400.846000000 0.07391100
322 112.807000000 0.24919100
323 35.999700000 0.48792800
324 12.182800000 0.31966200
325 })
326 (type: [am = p am = s]
327 {exp coef:1 coef:0} = {
328 189.180000000 -0.00323720 0.00492810
329 45.211900000 -0.04100800 0.03498900
330 14.356300000 -0.11260000 0.14072500
331 5.138860000 0.14863300 0.33364200
332 1.906520000 0.61649700 0.44494000
333 0.705887000 0.36482900 0.26925400
334 })
335 (type: [am = p am = s]
336 {exp coef:1 coef:0} = {
337 0.929340000 -0.21229000 -0.02241900
338 0.269035000 -0.10798500 0.19227000
339 0.117379000 1.17584000 0.84618100
340 })
341 (type: [am = p am = s]
342 {exp coef:1 coef:0} = {
343 0.042106100 1.00000000 1.00000000
344 })
345% AUGMENTING FUNCTIONS: (Diffuse sp)
346 (type: [am = p am = s]
347 {exp coef:1 coef:0} = {
348 0.01460000 1.00000000 1.00000000
349 })
350 ]
351%
352% BASIS SET: (16s,10p) -> [4s,3p]
353 aluminum: "6-31++G": [
354 (type: [am = s]
355 {exp coef:0} = {
356 13983.100000000 0.00194267
357 2098.750000000 0.01485990
358 477.705000000 0.07284940
359 134.360000000 0.24683000
360 42.870900000 0.48725800
361 14.518900000 0.32349600
362 })
363 (type: [am = p am = s]
364 {exp coef:1 coef:0} = {
365 239.668000000 -0.00292619 0.00460285
366 57.441900000 -0.03740800 0.03319900
367 18.285900000 -0.11448700 0.13628200
368 6.599140000 0.11563500 0.33047600
369 2.490490000 0.61259500 0.44914600
370 0.944540000 0.39379900 0.26570400
371 })
372 (type: [am = p am = s]
373 {exp coef:1 coef:0} = {
374 1.277900000 -0.22760600 -0.01751300
375 0.397590000 0.00144583 0.24453300
376 0.160095000 1.09279000 0.80493400
377 })
378 (type: [am = p am = s]
379 {exp coef:1 coef:0} = {
380 0.055657700 1.00000000 1.00000000
381 })
382% AUGMENTING FUNCTIONS: (Diffuse sp)
383 (type: [am = p am = s]
384 {exp coef:1 coef:0} = {
385 0.03180000 1.00000000 1.00000000
386 })
387 ]
388%
389% BASIS SET: (16s,10p) -> [4s,3p]
390 silicon: "6-31++G": [
391 (type: [am = s]
392 {exp coef:0} = {
393 16115.900000000 0.00195948
394 2425.580000000 0.01492880
395 553.867000000 0.07284780
396 156.340000000 0.24613000
397 50.068300000 0.48591400
398 17.017800000 0.32500200
399 })
400 (type: [am = p am = s]
401 {exp coef:1 coef:0} = {
402 292.718000000 -0.00278094 0.00443826
403 69.873100000 -0.03571460 0.03266790
404 22.336300000 -0.11498500 0.13472100
405 8.150390000 0.09356340 0.32867800
406 3.134580000 0.60301700 0.44964000
407 1.225430000 0.41895900 0.26137200
408 })
409 (type: [am = p am = s]
410 {exp coef:1 coef:0} = {
411 1.727380000 -0.24463000 -0.01779510
412 0.572922000 0.00431572 0.25353900
413 0.222192000 1.09818000 0.80066900
414 })
415 (type: [am = p am = s]
416 {exp coef:1 coef:0} = {
417 0.077836900 1.00000000 1.00000000
418 })
419% AUGMENTING FUNCTIONS: (Diffuse sp)
420 (type: [am = p am = s]
421 {exp coef:1 coef:0} = {
422 0.03310000 1.00000000 1.00000000
423 })
424 ]
425%
426% BASIS SET: (16s,10p) -> [4s,3p]
427 phosphorus: "6-31++G": [
428 (type: [am = s]
429 {exp coef:0} = {
430 19413.300000000 0.00185160
431 2909.420000000 0.01420620
432 661.364000000 0.06999950
433 185.759000000 0.24007900
434 59.194300000 0.48476200
435 20.031000000 0.33520000
436 })
437 (type: [am = p am = s]
438 {exp coef:1 coef:0} = {
439 339.478000000 -0.00278217 0.00456462
440 81.010100000 -0.03604990 0.03369360
441 25.878000000 -0.11663100 0.13975500
442 9.452210000 0.09683280 0.33936200
443 3.665660000 0.61441800 0.45092100
444 1.467460000 0.40379800 0.23858600
445 })
446 (type: [am = p am = s]
447 {exp coef:1 coef:0} = {
448 2.156230000 -0.25292300 -0.01776530
449 0.748997000 0.03285170 0.27405800
450 0.283145000 1.08125000 0.78542100
451 })
452 (type: [am = p am = s]
453 {exp coef:1 coef:0} = {
454 0.099831700 1.00000000 1.00000000
455 })
456% AUGMENTING FUNCTIONS: (Diffuse sp)
457 (type: [am = p am = s]
458 {exp coef:1 coef:0} = {
459 0.03480000 1.00000000 1.00000000
460 })
461 ]
462%
463% BASIS SET: (16s,10p) -> [4s,3p]
464 sulfur: "6-31++G": [
465 (type: [am = s]
466 {exp coef:0} = {
467 21917.100000000 0.00186900
468 3301.490000000 0.01423000
469 754.146000000 0.06969600
470 212.711000000 0.23848700
471 67.989600000 0.48330700
472 23.051500000 0.33807400
473 })
474 (type: [am = p am = s]
475 {exp coef:1 coef:0} = {
476 423.735000000 -0.00237670 0.00406100
477 100.710000000 -0.03169300 0.03068100
478 32.159900000 -0.11331700 0.13045200
479 11.807900000 0.05609000 0.32720500
480 4.631100000 0.59225500 0.45285100
481 1.870250000 0.45500600 0.25604200
482 })
483 (type: [am = p am = s]
484 {exp coef:1 coef:0} = {
485 2.615840000 -0.25037400 -0.01451100
486 0.922167000 0.06695700 0.31026300
487 0.341287000 1.05451000 0.75448300
488 })
489 (type: [am = p am = s]
490 {exp coef:1 coef:0} = {
491 0.117167000 1.00000000 1.00000000
492 })
493% AUGMENTING FUNCTIONS: (Diffuse sp)
494 (type: [am = p am = s]
495 {exp coef:1 coef:0} = {
496 0.04050000 1.00000000 1.00000000
497 })
498 ]
499%
500% BASIS SET: (16s,10p) -> [4s,3p]
501 chlorine: "6-31++G": [
502 (type: [am = s]
503 {exp coef:0} = {
504 25180.100000000 0.00183300
505 3780.350000000 0.01403400
506 860.474000000 0.06909700
507 242.145000000 0.23745200
508 77.334900000 0.48303400
509 26.247000000 0.33985600
510 })
511 (type: [am = p am = s]
512 {exp coef:1 coef:0} = {
513 491.765000000 -0.00229740 0.00398940
514 116.984000000 -0.03071400 0.03031800
515 37.415300000 -0.11252800 0.12988000
516 13.783400000 0.04501600 0.32795100
517 5.452150000 0.58935300 0.45352700
518 2.225880000 0.46520600 0.25215400
519 })
520 (type: [am = p am = s]
521 {exp coef:1 coef:0} = {
522 3.186490000 -0.25183000 -0.01429900
523 1.144270000 0.06158900 0.32357200
524 0.420377000 1.06018000 0.74350700
525 })
526 (type: [am = p am = s]
527 {exp coef:1 coef:0} = {
528 0.142657000 1.00000000 1.00000000
529 })
530% AUGMENTING FUNCTIONS: (Diffuse sp)
531 (type: [am = p am = s]
532 {exp coef:1 coef:0} = {
533 0.04830000 1.00000000 1.00000000
534 })
535 ]
536%
537% BASIS SET: (16s,10p) -> [4s,3p]
538 argon: "6-31++G": [
539 (type: [am = s]
540 {exp coef:0} = {
541 28348.300000000 0.00182526
542 4257.620000000 0.01396860
543 969.857000000 0.06870730
544 273.263000000 0.23620400
545 87.369500000 0.48221400
546 29.686700000 0.34204300
547 })
548 (type: [am = p am = s]
549 {exp coef:1 coef:0} = {
550 575.891000000 -0.00215972 0.00380665
551 136.816000000 -0.02907750 0.02923050
552 43.809800000 -0.11082700 0.12646700
553 16.209400000 0.02769990 0.32351000
554 6.460840000 0.57761300 0.45489600
555 2.651140000 0.48868800 0.25663000
556 })
557 (type: [am = p am = s]
558 {exp coef:1 coef:0} = {
559 3.860280000 -0.25559200 -0.01591970
560 1.413730000 0.03780660 0.32464600
561 0.516646000 1.08056000 0.74399000
562 })
563 (type: [am = p am = s]
564 {exp coef:1 coef:0} = {
565 0.173888000 1.00000000 1.00000000
566 })
567% AUGMENTING FUNCTIONS: (Diffuse sp)
568 (type: [am = p am = s]
569 {exp coef:1 coef:0} = {
570 0.06000000 1.00000000 1.00000000
571 })
572 ]
573%
574% BASIS SET: (22s,16p) -> [5s,4p]
575 potassium: "6-31++G": [
576 (type: [am = s]
577 {exp coef:0} = {
578 31594.420000000 0.00182801
579 4744.330000000 0.01399403
580 1080.419000000 0.06887129
581 304.233800000 0.23697600
582 97.245860000 0.48290400
583 33.024950000 0.34047950
584 })
585 (type: [am = p am = s]
586 {exp coef:1 coef:0} = {
587 622.762500000 -0.00250298 0.00409464
588 147.883900000 -0.03315550 0.03145199
589 47.327350000 -0.12263870 0.13515580
590 17.514950000 0.05353643 0.33905000
591 6.922722000 0.61938600 0.46294550
592 2.768277000 0.43458780 0.22426380
593 })
594 (type: [am = p am = s]
595 {exp coef:1 coef:0} = {
596 11.848020000 0.01277689 -0.01221377
597 4.079211000 0.20987670 -0.00690054
598 1.763481000 -0.00309527 0.20074660
599 0.788927000 -0.55938840 0.42813320
600 0.350387000 -0.51347600 0.39701560
601 0.146344000 -0.06598035 0.11047180
602 })
603 (type: [am = p am = s]
604 {exp coef:1 coef:0} = {
605 0.716801000 -0.05237772 0.03164300
606 0.233741000 -0.27985030 -0.04046160
607 0.038675000 1.14154700 1.01202900
608 })
609 (type: [am = p am = s]
610 {exp coef:1 coef:0} = {
611 0.016521000 1.00000000 1.00000000
612 })
613% AUGMENTING FUNCTIONS: (Diffuse sp)
614 (type: [am = p am = s]
615 {exp coef:1 coef:0} = {
616 0.00470000 1.00000000 1.00000000
617 })
618 ]
619%
620% BASIS SET: (22s,16p) -> [5s,4p]
621 calcium: "6-31++G": [
622 (type: [am = s]
623 {exp coef:0} = {
624 35264.860000000 0.00181350
625 5295.503000000 0.01388493
626 1206.020000000 0.06836162
627 339.683900000 0.23561880
628 108.626400000 0.48206390
629 36.921030000 0.34298190
630 })
631 (type: [am = p am = s]
632 {exp coef:1 coef:0} = {
633 706.309600000 0.00244823 0.00402037
634 167.818700000 0.03241504 0.03100601
635 53.825580000 0.12262190 0.13372790
636 20.016380000 -0.04316965 0.33679830
637 7.970279000 -0.61269950 0.46312810
638 3.212059000 -0.44875400 0.22575320
639 })
640 (type: [am = p am = s]
641 {exp coef:1 coef:0} = {
642 14.195180000 0.01084500 -0.01289621
643 4.880828000 0.20883330 -0.01025198
644 2.160390000 0.03150338 0.19597810
645 0.987899000 -0.55265180 0.43579330
646 0.449517000 -0.54379970 0.39964520
647 0.187387000 -0.06669342 0.09713636
648 })
649 (type: [am = p am = s]
650 {exp coef:1 coef:0} = {
651 1.032271000 -0.04439720 -0.42986210
652 0.381171000 -0.32845630 0.00693583
653 0.065131000 1.16301000 0.97059330
654 })
655 (type: [am = p am = s]
656 {exp coef:1 coef:0} = {
657 0.026010000 1.00000000 1.00000000
658 })
659% AUGMENTING FUNCTIONS: (Diffuse sp)
660 (type: [am = p am = s]
661 {exp coef:1 coef:0} = {
662 0.00710000 1.00000000 1.00000000
663 })
664 ]
665)
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