source: ThirdParty/mpqc_open/lib/basis/sto-3g.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: 28.5 KB
Line 
1%BASIS "STO-3G" SPHERICAL
2basis:(
3%Elements References
4%-------- ----------
5% H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
6%Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople,
7% J. Chem. Phys. 2769 (1970).
8%K,Ca - : W.J. Pietro, B.A. Levy, W.J. Hehre and R.F. Stewart,
9%Ga - Kr: J. Am. Chem. Soc. 19, 2225 (1980).
10%Sc - Zn: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983) + Gaussian.
11% Y - Cd: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983). + Gaussian
12%
13%
14% BASIS SET: (3S) -> [1S]
15 hydrogen: "STO-3G": [
16 (type: [am = s]
17 {exp coef:0} = {
18 3.425250910 0.15432897
19 0.623913730 0.53532814
20 0.168855400 0.44463454
21 })
22 ]
23%
24% BASIS SET: (3S) -> [1S]
25 helium: "STO-3G": [
26 (type: [am = s]
27 {exp coef:0} = {
28 6.362421390 0.15432897
29 1.158923000 0.53532814
30 0.313649790 0.44463454
31 })
32 ]
33%
34% BASIS SET: (6S,3P) -> [2S,1P]
35 lithium: "STO-3G": [
36 (type: [am = s]
37 {exp coef:0} = {
38 16.119575000 0.15432897
39 2.936200700 0.53532814
40 0.794650500 0.44463454
41 })
42 (type: [am = p am = s]
43 {exp coef:1 coef:0} = {
44 0.636289700 -0.09996723 0.15591627
45 0.147860100 0.39951283 0.60768372
46 0.048088700 0.70011547 0.39195739
47 })
48 ]
49%
50% BASIS SET: (6S,3P) -> [2S,1P]
51 beryllium: "STO-3G": [
52 (type: [am = s]
53 {exp coef:0} = {
54 30.167871000 0.15432897
55 5.495115300 0.53532814
56 1.487192700 0.44463454
57 })
58 (type: [am = p am = s]
59 {exp coef:1 coef:0} = {
60 1.314833100 -0.09996723 0.15591627
61 0.305538900 0.39951283 0.60768372
62 0.099370700 0.70011547 0.39195739
63 })
64 ]
65%
66% BASIS SET: (6S,3P) -> [2S,1P]
67 boron: "STO-3G": [
68 (type: [am = s]
69 {exp coef:0} = {
70 48.791113000 0.15432897
71 8.887362200 0.53532814
72 2.405267000 0.44463454
73 })
74 (type: [am = p am = s]
75 {exp coef:1 coef:0} = {
76 2.236956100 -0.09996723 0.15591627
77 0.519820500 0.39951283 0.60768372
78 0.169061800 0.70011547 0.39195739
79 })
80 ]
81%
82% BASIS SET: (6S,3P) -> [2S,1P]
83 carbon: "STO-3G": [
84 (type: [am = s]
85 {exp coef:0} = {
86 71.616837000 0.15432897
87 13.045096000 0.53532814
88 3.530512200 0.44463454
89 })
90 (type: [am = p am = s]
91 {exp coef:1 coef:0} = {
92 2.941249400 -0.09996723 0.15591627
93 0.683483100 0.39951283 0.60768372
94 0.222289900 0.70011547 0.39195739
95 })
96 ]
97%
98% BASIS SET: (6S,3P) -> [2S,1P]
99 nitrogen: "STO-3G": [
100 (type: [am = s]
101 {exp coef:0} = {
102 99.106169000 0.15432897
103 18.052312000 0.53532814
104 4.885660200 0.44463454
105 })
106 (type: [am = p am = s]
107 {exp coef:1 coef:0} = {
108 3.780455900 -0.09996723 0.15591627
109 0.878496600 0.39951283 0.60768372
110 0.285714400 0.70011547 0.39195739
111 })
112 ]
113%
114% BASIS SET: (6S,3P) -> [2S,1P]
115 oxygen: "STO-3G": [
116 (type: [am = s]
117 {exp coef:0} = {
118 130.709320000 0.15432897
119 23.808861000 0.53532814
120 6.443608300 0.44463454
121 })
122 (type: [am = p am = s]
123 {exp coef:1 coef:0} = {
124 5.033151300 -0.09996723 0.15591627
125 1.169596100 0.39951283 0.60768372
126 0.380389000 0.70011547 0.39195739
127 })
128 ]
129%
130% BASIS SET: (6S,3P) -> [2S,1P]
131 fluorine: "STO-3G": [
132 (type: [am = s]
133 {exp coef:0} = {
134 166.679130000 0.15432897
135 30.360812000 0.53532814
136 8.216820700 0.44463454
137 })
138 (type: [am = p am = s]
139 {exp coef:1 coef:0} = {
140 6.464803200 -0.09996723 0.15591627
141 1.502281200 0.39951283 0.60768372
142 0.488588500 0.70011547 0.39195739
143 })
144 ]
145%
146% BASIS SET: (6S,3P) -> [2S,1P]
147 neon: "STO-3G": [
148 (type: [am = s]
149 {exp coef:0} = {
150 207.015610000 0.15432897
151 37.708151000 0.53532814
152 10.205297000 0.44463454
153 })
154 (type: [am = p am = s]
155 {exp coef:1 coef:0} = {
156 8.246315100 -0.09996723 0.15591627
157 1.916266200 0.39951283 0.60768372
158 0.623229300 0.70011547 0.39195739
159 })
160 ]
161%
162% BASIS SET: (9S,6P) -> [3S,2P]
163 sodium: "STO-3G": [
164 (type: [am = s]
165 {exp coef:0} = {
166 250.772430000 0.15432897
167 45.678511000 0.53532814
168 12.362388000 0.44463454
169 })
170 (type: [am = p am = s]
171 {exp coef:1 coef:0} = {
172 12.040193000 -0.09996723 0.15591628
173 2.797881900 0.39951283 0.60768372
174 0.909958000 0.70011547 0.39195739
175 })
176 (type: [am = p am = s]
177 {exp coef:1 coef:0} = {
178 1.478740600 -0.21962037 0.01058760
179 0.412564900 0.22559543 0.59516701
180 0.161475100 0.90039843 0.46200101
181 })
182 ]
183%
184% BASIS SET: (9S,6P) -> [3S,2P]
185 magnesium: "STO-3G": [
186 (type: [am = s]
187 {exp coef:0} = {
188 299.237400000 0.15432897
189 54.506470000 0.53532814
190 14.751580000 0.44463454
191 })
192 (type: [am = p am = s]
193 {exp coef:1 coef:0} = {
194 15.121820000 -0.09996723 0.15591628
195 3.513987000 0.39951283 0.60768372
196 1.142857000 0.70011547 0.39195739
197 })
198 (type: [am = p am = s]
199 {exp coef:1 coef:0} = {
200 1.395448000 -0.21962037 0.01058760
201 0.389326000 0.22559543 0.59516701
202 0.152380000 0.90039843 0.46200101
203 })
204 ]
205%
206% BASIS SET: (9S,6P) -> [3S,2P]
207 aluminum: "STO-3G": [
208 (type: [am = s]
209 {exp coef:0} = {
210 351.421476700 0.15432897
211 64.011860670 0.53532814
212 17.324107610 0.44463454
213 })
214 (type: [am = p am = s]
215 {exp coef:1 coef:0} = {
216 18.899396210 -0.09996723 0.15591628
217 4.391813233 0.39951283 0.60768372
218 1.428353970 0.70011547 0.39195739
219 })
220 (type: [am = p am = s]
221 {exp coef:1 coef:0} = {
222 1.395448293 -0.21962037 0.01058760
223 0.389326532 0.22559543 0.59516701
224 0.152379766 0.90039843 0.46200101
225 })
226 ]
227%
228% BASIS SET: (9S,6P) -> [3S,2P]
229 silicon: "STO-3G": [
230 (type: [am = s]
231 {exp coef:0} = {
232 407.797551400 0.15432897
233 74.280833050 0.53532814
234 20.103292290 0.44463454
235 })
236 (type: [am = p am = s]
237 {exp coef:1 coef:0} = {
238 23.193656060 -0.09996723 0.15591628
239 5.389706871 0.39951283 0.60768372
240 1.752899952 0.70011547 0.39195739
241 })
242 (type: [am = p am = s]
243 {exp coef:1 coef:0} = {
244 1.478740622 -0.21962037 0.01058760
245 0.412564880 0.22559543 0.59516701
246 0.161475098 0.90039843 0.46200101
247 })
248 ]
249%
250% BASIS SET: (9S,6P) -> [3S,2P]
251 phosphorus: "STO-3G": [
252 (type: [am = s]
253 {exp coef:0} = {
254 468.365637800 0.15432897
255 85.313385590 0.53532814
256 23.089131560 0.44463454
257 })
258 (type: [am = p am = s]
259 {exp coef:1 coef:0} = {
260 28.032639580 -0.09996723 0.15591628
261 6.514182577 0.39951283 0.60768372
262 2.118614352 0.70011547 0.39195739
263 })
264 (type: [am = p am = s]
265 {exp coef:1 coef:0} = {
266 1.743103231 -0.21962037 0.01058760
267 0.486321377 0.22559543 0.59516701
268 0.190342891 0.90039843 0.46200101
269 })
270 ]
271%
272% BASIS SET: (9S,6P) -> [3S,2P]
273 sulfur: "STO-3G": [
274 (type: [am = s]
275 {exp coef:0} = {
276 533.125735900 0.15432897
277 97.109518300 0.53532814
278 26.281625420 0.44463454
279 })
280 (type: [am = p am = s]
281 {exp coef:1 coef:0} = {
282 33.329751730 -0.09996723 0.15591628
283 7.745117521 0.39951283 0.60768372
284 2.518952599 0.70011547 0.39195739
285 })
286 (type: [am = p am = s]
287 {exp coef:1 coef:0} = {
288 2.029194274 -0.21962037 0.01058760
289 0.566140052 0.22559543 0.59516701
290 0.221583379 0.90039843 0.46200101
291 })
292 ]
293%
294% BASIS SET: (9S,6P) -> [3S,2P]
295 chlorine: "STO-3G": [
296 (type: [am = s]
297 {exp coef:0} = {
298 601.345613600 0.15432897
299 109.535854200 0.53532814
300 29.644676860 0.44463454
301 })
302 (type: [am = p am = s]
303 {exp coef:1 coef:0} = {
304 38.960418890 -0.09996723 0.15591628
305 9.053563477 0.39951283 0.60768372
306 2.944499834 0.70011547 0.39195739
307 })
308 (type: [am = p am = s]
309 {exp coef:1 coef:0} = {
310 2.129386495 -0.21962037 0.01058760
311 0.594093427 0.22559543 0.59516701
312 0.232524141 0.90039843 0.46200101
313 })
314 ]
315%
316% BASIS SET: (9S,6P) -> [3S,2P]
317 argon: "STO-3G": [
318 (type: [am = s]
319 {exp coef:0} = {
320 674.446518400 0.15432897
321 122.851275300 0.53532814
322 33.248349450 0.44463454
323 })
324 (type: [am = p am = s]
325 {exp coef:1 coef:0} = {
326 45.164243920 -0.09996723 0.15591628
327 10.495199000 0.39951283 0.60768372
328 3.413364448 0.70011547 0.39195739
329 })
330 (type: [am = p am = s]
331 {exp coef:1 coef:0} = {
332 2.621366518 -0.21962037 0.01058760
333 0.731354605 0.22559543 0.59516701
334 0.286247236 0.90039843 0.46200101
335 })
336 ]
337%
338% BASIS SET: (12S,9P) -> [4S,3P]
339 potassium: "STO-3G": [
340 (type: [am = s]
341 {exp coef:0} = {
342 771.510368100 0.15432897
343 140.531576600 0.53532814
344 38.033328990 0.44463454
345 })
346 (type: [am = p am = s]
347 {exp coef:1 coef:0} = {
348 52.402039790 -0.09996723 0.15591628
349 12.177107100 0.39951283 0.60768372
350 3.960373165 0.70011547 0.39195739
351 })
352 (type: [am = p am = s]
353 {exp coef:1 coef:0} = {
354 3.651583985 -0.21962037 0.01058760
355 1.018782663 0.22559543 0.59516701
356 0.398744630 0.90039843 0.46200101
357 })
358 (type: [am = p am = s]
359 {exp coef:1 coef:0} = {
360 0.503982251 -0.30884412 -0.12154686
361 0.186001147 0.01960641 0.57152276
362 0.082140067 1.13103444 0.54989495
363 })
364 ]
365%
366% BASIS SET: (12S,9P) -> [4S,3P]
367 calcium: "STO-3G": [
368 (type: [am = s]
369 {exp coef:0} = {
370 854.032495100 0.15432897
371 155.563085100 0.53532814
372 42.101441790 0.44463454
373 })
374 (type: [am = p am = s]
375 {exp coef:1 coef:0} = {
376 59.560299440 -0.09996723 0.15591628
377 13.840532700 0.39951283 0.60768372
378 4.501370797 0.70011547 0.39195739
379 })
380 (type: [am = p am = s]
381 {exp coef:1 coef:0} = {
382 4.374706256 -0.21962037 0.01058760
383 1.220531941 0.22559543 0.59516701
384 0.477707930 0.90039843 0.46200101
385 })
386 (type: [am = p am = s]
387 {exp coef:1 coef:0} = {
388 0.455848976 -0.30884412 -0.12154686
389 0.168236941 0.01960641 0.57152276
390 0.074295207 1.13103444 0.54989495
391 })
392 ]
393%
394% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
395 scandium: "STO-3G": [
396 (type: [am = s]
397 {exp coef:0} = {
398 941.662425000 0.15432897
399 171.524986200 0.53532814
400 46.421355160 0.44463454
401 })
402 (type: [am = p am = s]
403 {exp coef:1 coef:0} = {
404 67.176687710 -0.09996723 0.15591628
405 15.610417540 0.39951283 0.60768372
406 5.076992278 0.70011547 0.39195739
407 })
408 (type: [am = p am = s]
409 {exp coef:1 coef:0} = {
410 4.698159231 -0.22776350 0.00495151
411 1.433088313 0.21754360 0.57776647
412 0.552930024 0.91667696 0.48464604
413 })
414 (type: [(am = d puream = 1)]
415 {exp coef:0} = {
416 0.551700068 0.21976795
417 0.168286106 0.65554736
418 0.064930011 0.28657326
419 })
420 (type: [am = p am = s]
421 {exp coef:1 coef:0} = {
422 0.630932838 -0.30884412 -0.12154686
423 0.232853898 0.01960641 0.57152276
424 0.102830736 1.13103444 0.54989495
425 })
426 ]
427%
428% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
429 titanium: "STO-3G": [
430 (type: [am = s]
431 {exp coef:0} = {
432 1033.571245000 0.15432897
433 188.266292600 0.53532814
434 50.952206010 0.44463454
435 })
436 (type: [am = p am = s]
437 {exp coef:1 coef:0} = {
438 75.251204600 -0.09996723 0.15591628
439 17.486761620 0.39951283 0.60768372
440 5.687237606 0.70011547 0.39195739
441 })
442 (type: [am = p am = s]
443 {exp coef:1 coef:0} = {
444 5.395535474 -0.22776350 0.00495151
445 1.645810296 0.21754360 0.57776647
446 0.635004777 0.91667696 0.48464604
447 })
448 (type: [(am = d puream = 1)]
449 {exp coef:0} = {
450 1.645981194 0.21976795
451 0.502076728 0.65554736
452 0.193716810 0.28657326
453 })
454 (type: [am = p am = s]
455 {exp coef:1 coef:0} = {
456 0.712264025 -0.30884412 -0.12154686
457 0.262870220 0.01960641 0.57152276
458 0.116086261 1.13103444 0.54989495
459 })
460 ]
461%
462% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
463 vanadium: "STO-3G": [
464 (type: [am = s]
465 {exp coef:0} = {
466 1130.762517000 0.15432897
467 205.969804100 0.53532814
468 55.743467110 0.44463454
469 })
470 (type: [am = p am = s]
471 {exp coef:1 coef:0} = {
472 83.783850110 -0.09996723 0.15591628
473 19.469564930 0.39951283 0.60768372
474 6.332106784 0.70011547 0.39195739
475 })
476 (type: [am = p am = s]
477 {exp coef:1 coef:0} = {
478 6.141151276 -0.22776350 0.00495151
479 1.873246881 0.21754360 0.57776647
480 0.722756883 0.91667696 0.48464604
481 })
482 (type: [(am = d puream = 1)]
483 {exp coef:0} = {
484 2.964817927 0.21976795
485 0.904363968 0.65554736
486 0.348931734 0.28657326
487 })
488 (type: [am = p am = s]
489 {exp coef:1 coef:0} = {
490 0.712264025 -0.30884412 -0.12154686
491 0.262870220 0.01960641 0.57152276
492 0.116086261 1.13103444 0.54989495
493 })
494 ]
495%
496% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
497 chromium: "STO-3G": [
498 (type: [am = s]
499 {exp coef:0} = {
500 1232.320450000 0.15432897
501 224.468708200 0.53532814
502 60.749992510 0.44463454
503 })
504 (type: [am = p am = s]
505 {exp coef:1 coef:0} = {
506 92.774624230 -0.09996723 0.15591628
507 21.558827490 0.39951283 0.60768372
508 7.011599810 0.70011547 0.39195739
509 })
510 (type: [am = p am = s]
511 {exp coef:1 coef:0} = {
512 6.899488096 -0.22776350 0.00495151
513 2.104563782 0.21754360 0.57776647
514 0.812006134 0.91667696 0.48464604
515 })
516 (type: [(am = d puream = 1)]
517 {exp coef:0} = {
518 4.241479241 0.21976795
519 1.293786360 0.65554736
520 0.499182999 0.28657326
521 })
522 (type: [am = p am = s]
523 {exp coef:1 coef:0} = {
524 0.754778054 -0.30884412 -0.12154686
525 0.278560571 0.01960641 0.57152276
526 0.123015285 1.13103444 0.54989495
527 })
528 ]
529%
530% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
531 manganese: "STO-3G": [
532 (type: [am = s]
533 {exp coef:0} = {
534 1337.153266000 0.15432897
535 243.564136500 0.53532814
536 65.917960620 0.44463454
537 })
538 (type: [am = p am = s]
539 {exp coef:1 coef:0} = {
540 102.022002100 -0.09996723 0.15591628
541 23.707719230 0.39951283 0.60768372
542 7.710486098 0.70011547 0.39195739
543 })
544 (type: [am = p am = s]
545 {exp coef:1 coef:0} = {
546 7.701960922 -0.22776350 0.00495151
547 2.349343572 0.21754360 0.57776647
548 0.906449787 0.91667696 0.48464604
549 })
550 (type: [(am = d puream = 1)]
551 {exp coef:0} = {
552 5.426950461 0.21976795
553 1.655392868 0.65554736
554 0.638702032 0.28657326
555 })
556 (type: [am = p am = s]
557 {exp coef:1 coef:0} = {
558 0.670982286 -0.30884412 -0.12154686
559 0.247634663 0.01960641 0.57152276
560 0.109358078 1.13103444 0.54989495
561 })
562 ]
563%
564% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
565 iron: "STO-3G": [
566 (type: [am = s]
567 {exp coef:0} = {
568 1447.400411000 0.15432897
569 263.645791600 0.53532814
570 71.352840190 0.44463454
571 })
572 (type: [am = p am = s]
573 {exp coef:1 coef:0} = {
574 111.919489100 -0.09996723 0.15591628
575 26.007682360 0.39951283 0.60768372
576 8.458505490 0.70011547 0.39195739
577 })
578 (type: [am = p am = s]
579 {exp coef:1 coef:0} = {
580 8.548569754 -0.22776350 0.00495151
581 2.607586250 0.21754360 0.57776647
582 1.006087840 0.91667696 0.48464604
583 })
584 (type: [(am = d puream = 1)]
585 {exp coef:0} = {
586 6.411803475 0.21976795
587 1.955804428 0.65554736
588 0.754610151 0.28657326
589 })
590 (type: [am = p am = s]
591 {exp coef:1 coef:0} = {
592 0.592115681 -0.30884412 -0.12154686
593 0.218527925 0.01960641 0.57152276
594 0.096504236 1.13103444 0.54989495
595 })
596 ]
597%
598% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
599 cobalt: "STO-3G": [
600 (type: [am = s]
601 {exp coef:0} = {
602 1557.298704000 0.15432897
603 283.663902900 0.53532814
604 76.770522340 0.44463454
605 })
606 (type: [am = p am = s]
607 {exp coef:1 coef:0} = {
608 121.834474100 -0.09996723 0.15591628
609 28.311711640 0.39951283 0.60768372
610 9.207847321 0.70011547 0.39195739
611 })
612 (type: [am = p am = s]
613 {exp coef:1 coef:0} = {
614 9.480851678 -0.22776350 0.00495151
615 2.891961952 0.21754360 0.57776647
616 1.115808827 0.91667696 0.48464604
617 })
618 (type: [(am = d puream = 1)]
619 {exp coef:0} = {
620 7.664527389 0.21976795
621 2.337925151 0.65554736
622 0.902044205 0.28657326
623 })
624 (type: [am = p am = s]
625 {exp coef:1 coef:0} = {
626 0.592115681 -0.30884412 -0.12154686
627 0.218527925 0.01960641 0.57152276
628 0.096504236 1.13103444 0.54989495
629 })
630 ]
631%
632% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
633 nickel: "STO-3G": [
634 (type: [am = s]
635 {exp coef:0} = {
636 1679.771028000 0.15432897
637 305.972389600 0.53532814
638 82.808069430 0.44463454
639 })
640 (type: [am = p am = s]
641 {exp coef:1 coef:0} = {
642 132.858889900 -0.09996723 0.15591628
643 30.873548780 0.39951283 0.60768372
644 10.041036270 0.70011547 0.39195739
645 })
646 (type: [am = p am = s]
647 {exp coef:1 coef:0} = {
648 10.330743350 -0.22776350 0.00495151
649 3.151206003 0.21754360 0.57776647
650 1.215833241 0.91667696 0.48464604
651 })
652 (type: [(am = d puream = 1)]
653 {exp coef:0} = {
654 8.627722755 0.21976795
655 2.631730438 0.65554736
656 1.015403419 0.28657326
657 })
658 (type: [am = p am = s]
659 {exp coef:1 coef:0} = {
660 0.630932838 -0.30884412 -0.12154686
661 0.232853898 0.01960641 0.57152276
662 0.102830736 1.13103444 0.54989495
663 })
664 ]
665%
666% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
667 copper: "STO-3G": [
668 (type: [am = s]
669 {exp coef:0} = {
670 1801.806730000 0.15432897
671 328.201345000 0.53532814
672 88.824092280 0.44463454
673 })
674 (type: [am = p am = s]
675 {exp coef:1 coef:0} = {
676 144.121218400 -0.09996723 0.15591628
677 33.490671730 0.39951283 0.60768372
678 10.892205880 0.70011547 0.39195739
679 })
680 (type: [am = p am = s]
681 {exp coef:1 coef:0} = {
682 11.307754020 -0.22776350 0.00495151
683 3.449225397 0.21754360 0.57776647
684 1.330818388 0.91667696 0.48464604
685 })
686 (type: [(am = d puream = 1)]
687 {exp coef:0} = {
688 9.647911930 0.21976795
689 2.942920654 0.65554736
690 1.135470278 0.28657326
691 })
692 (type: [am = p am = s]
693 {exp coef:1 coef:0} = {
694 0.630932838 -0.30884412 -0.12154686
695 0.232853898 0.01960641 0.57152276
696 0.102830736 1.13103444 0.54989495
697 })
698 ]
699%
700% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
701 zinc: "STO-3G": [
702 (type: [am = s]
703 {exp coef:0} = {
704 1929.432301000 0.15432897
705 351.448502100 0.53532814
706 95.115680210 0.44463454
707 })
708 (type: [am = p am = s]
709 {exp coef:1 coef:0} = {
710 155.841675500 -0.09996723 0.15591628
711 36.214253910 0.39951283 0.60768372
712 11.777999340 0.70011547 0.39195739
713 })
714 (type: [am = p am = s]
715 {exp coef:1 coef:0} = {
716 12.281527440 -0.22776350 0.00495151
717 3.746257327 0.21754360 0.57776647
718 1.445422541 0.91667696 0.48464604
719 })
720 (type: [(am = d puream = 1)]
721 {exp coef:0} = {
722 10.947370770 0.21976795
723 3.339297018 0.65554736
724 1.288404602 0.28657326
725 })
726 (type: [am = p am = s]
727 {exp coef:1 coef:0} = {
728 0.889713885 -0.30884412 -0.12154686
729 0.328360379 0.01960641 0.57152276
730 0.145007406 1.13103444 0.54989495
731 })
732 ]
733%
734% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
735 gallium: "STO-3G": [
736 (type: [am = s]
737 {exp coef:0} = {
738 2061.424532000 0.15432897
739 375.491051700 0.53532814
740 101.622532400 0.44463454
741 })
742 (type: [am = p am = s]
743 {exp coef:1 coef:0} = {
744 167.761868000 -0.09996723 0.15591628
745 38.984250280 0.39951283 0.60768372
746 12.678888130 0.70011547 0.39195739
747 })
748 (type: [am = p am = s]
749 {exp coef:1 coef:0} = {
750 12.615055200 -0.22776350 0.00495151
751 3.847993927 0.21754360 0.57776647
752 1.484675684 0.91667696 0.48464604
753 })
754 (type: [(am = d puream = 1)]
755 {exp coef:0} = {
756 12.615055200 0.21976795
757 3.847993927 0.65554736
758 1.484675684 0.28657326
759 })
760 (type: [am = p am = s]
761 {exp coef:1 coef:0} = {
762 0.798524374 -0.30884412 -0.12154686
763 0.294705714 0.01960641 0.57152276
764 0.130145151 1.13103444 0.54989495
765 })
766 ]
767%
768% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
769 germanium: "STO-3G": [
770 (type: [am = s]
771 {exp coef:0} = {
772 2196.384229000 0.15432897
773 400.074129200 0.53532814
774 108.275672600 0.44463454
775 })
776 (type: [am = p am = s]
777 {exp coef:1 coef:0} = {
778 180.389038000 -0.09996723 0.15591628
779 41.918533040 0.39951283 0.60768372
780 13.633207950 0.70011547 0.39195739
781 })
782 (type: [am = p am = s]
783 {exp coef:1 coef:0} = {
784 14.196656190 -0.22776350 0.00495151
785 4.330432640 0.21754360 0.57776647
786 1.670815538 0.91667696 0.48464604
787 })
788 (type: [(am = d puream = 1)]
789 {exp coef:0} = {
790 14.196656190 0.21976795
791 4.330432640 0.65554736
792 1.670815538 0.28657326
793 })
794 (type: [am = p am = s]
795 {exp coef:1 coef:0} = {
796 0.985832560 -0.30884412 -0.12154686
797 0.363834215 0.01960641 0.57152276
798 0.160673025 1.13103444 0.54989495
799 })
800 ]
801%
802% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
803 arsenic: "STO-3G": [
804 (type: [am = s]
805 {exp coef:0} = {
806 2337.065673000 0.15432897
807 425.699429800 0.53532814
808 115.210879000 0.44463454
809 })
810 (type: [am = p am = s]
811 {exp coef:1 coef:0} = {
812 193.197053500 -0.09996723 0.15591628
813 44.894840400 0.39951283 0.60768372
814 14.601195480 0.70011547 0.39195739
815 })
816 (type: [am = p am = s]
817 {exp coef:1 coef:0} = {
818 15.871635840 -0.22776350 0.00495151
819 4.841354819 0.21754360 0.57776647
820 1.867945198 0.91667696 0.48464604
821 })
822 (type: [(am = d puream = 1)]
823 {exp coef:0} = {
824 15.871635840 0.21976795
825 4.841354819 0.65554736
826 1.867945198 0.28657326
827 })
828 (type: [am = p am = s]
829 {exp coef:1 coef:0} = {
830 1.107681464 -0.30884412 -0.12154686
831 0.408804124 0.01960641 0.57152276
832 0.180532211 1.13103444 0.54989495
833 })
834 ]
835%
836% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
837 selenium: "STO-3G": [
838 (type: [am = s]
839 {exp coef:0} = {
840 2480.626814000 0.15432897
841 451.849270800 0.53532814
842 122.288046400 0.44463454
843 })
844 (type: [am = p am = s]
845 {exp coef:1 coef:0} = {
846 206.157878000 -0.09996723 0.15591628
847 47.906657270 0.39951283 0.60768372
848 15.580731800 0.70011547 0.39195739
849 })
850 (type: [am = p am = s]
851 {exp coef:1 coef:0} = {
852 17.639994140 -0.22776350 0.00495151
853 5.380760465 0.21754360 0.57776647
854 2.076064666 0.91667696 0.48464604
855 })
856 (type: [(am = d puream = 1)]
857 {exp coef:0} = {
858 17.639994140 0.21976795
859 5.380760465 0.65554736
860 2.076064666 0.28657326
861 })
862 (type: [am = p am = s]
863 {exp coef:1 coef:0} = {
864 1.214644297 -0.30884412 -0.12154686
865 0.448280136 0.01960641 0.57152276
866 0.197965235 1.13103444 0.54989495
867 })
868 ]
869%
870% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
871 bromine: "STO-3G": [
872 (type: [am = s]
873 {exp coef:0} = {
874 2629.997471000 0.15432897
875 479.057322400 0.53532814
876 129.651607000 0.44463454
877 })
878 (type: [am = p am = s]
879 {exp coef:1 coef:0} = {
880 219.835025500 -0.09996723 0.15591628
881 51.084932220 0.39951283 0.60768372
882 16.614405460 0.70011547 0.39195739
883 })
884 (type: [am = p am = s]
885 {exp coef:1 coef:0} = {
886 19.501731090 -0.22776350 0.00495151
887 5.948649577 0.21754360 0.57776647
888 2.295173940 0.91667696 0.48464604
889 })
890 (type: [(am = d puream = 1)]
891 {exp coef:0} = {
892 19.501731090 0.21976795
893 5.948649577 0.65554736
894 2.295173940 0.28657326
895 })
896 (type: [am = p am = s]
897 {exp coef:1 coef:0} = {
898 1.396037488 -0.30884412 -0.12154686
899 0.515225632 0.01960641 0.57152276
900 0.227529071 1.13103444 0.54989495
901 })
902 ]
903%
904% BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
905 krypton: "STO-3G": [
906 (type: [am = s]
907 {exp coef:0} = {
908 2782.160055000 0.15432897
909 506.773927000 0.53532814
910 137.152801900 0.44463454
911 })
912 (type: [am = p am = s]
913 {exp coef:1 coef:0} = {
914 233.951411800 -0.09996723 0.15591628
915 54.365276810 0.39951283 0.60768372
916 17.681275330 0.70011547 0.39195739
917 })
918 (type: [am = p am = s]
919 {exp coef:1 coef:0} = {
920 21.456846710 -0.22776350 0.00495151
921 6.545022156 0.21754360 0.57776647
922 2.525273021 0.91667696 0.48464604
923 })
924 (type: [(am = d puream = 1)]
925 {exp coef:0} = {
926 21.456846710 0.21976795
927 6.545022156 0.65554736
928 2.525273021 0.28657326
929 })
930 (type: [am = p am = s]
931 {exp coef:1 coef:0} = {
932 1.590049336 -0.30884412 -0.12154686
933 0.586828205 0.01960641 0.57152276
934 0.259149523 1.13103444 0.54989495
935 })
936 ]
937)
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