source: ThirdParty/mpqc_open/lib/basis/midi_LhuzinagaR.kv@ 22d431

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_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 22d431 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: 12.9 KB
RevLine 
[0b990d]1%BASIS "MIDI (Huzinaga)" CARTESIAN
2basis:(
3%S. HUZINAGA, ED.,J. ANDZELM, M. KLOBUKOWSKI, E. RADZIO-ANDZELM, Y. SAKAI,
4% H. TATEWAKI IN GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS:
5% ELSEVIER, AMSTERDAM, 1984.
6%
7%
8% BASIS SET: (3S) -> [2S]
9 hydrogen: "MIDI (Huzinaga)": [
10 (type: [am = s]
11 {exp coef:0} = {
12 4.501800000 0.07045200
13 0.681444000 0.40782600
14 })
15 (type: [am = s]
16 {exp coef:0} = {
17 0.151398000 1.00000000
18 })
19 ]
20%
21% BASIS SET: (3S) -> [1S]
22 helium: "MIDI (Huzinaga)": [
23 (type: [am = s]
24 {exp coef:0} = {
25 13.626736000 0.08024100
26 1.999349000 0.40914300
27 })
28 (type: [am = s]
29 {exp coef:0} = {
30 0.382993000 0.65727800
31 })
32 ]
33%
34% BASIS SET: (6S) -> [3S]
35 lithium: "MIDI (Huzinaga)": [
36 (type: [am = s]
37 {exp coef:0} = {
38 35.046150000 0.07376000
39 5.201690000 0.39747100
40 1.056240000 0.66509200
41 })
42 (type: [am = s]
43 {exp coef:0} = {
44 0.715170000 -0.09397000
45 0.070530000 0.57010000
46 })
47 (type: [am = s]
48 {exp coef:0} = {
49 0.027350000 1.00000000
50 })
51 ]
52%
53% BASIS SET: (6S) -> [3S]
54 beryllium: "MIDI (Huzinaga)": [
55 (type: [am = s]
56 {exp coef:0} = {
57 66.953540000 0.07020000
58 9.939290000 0.39191000
59 2.057130000 0.66997000
60 })
61 (type: [am = s]
62 {exp coef:0} = {
63 1.912210000 -0.08282000
64 0.161320000 0.55755300
65 })
66 (type: [am = s]
67 {exp coef:0} = {
68 0.055240000 1.00000000
69 })
70 ]
71%
72% BASIS SET: (6S,3P) -> [3S,2P]
73 boron: "MIDI (Huzinaga)": [
74 (type: [am = s]
75 {exp coef:0} = {
76 108.437040000 0.06865100
77 16.120560000 0.38993300
78 3.373430000 0.67139500
79 })
80 (type: [am = s]
81 {exp coef:0} = {
82 3.566500000 -0.08241900
83 0.295470000 0.55906400
84 })
85 (type: [am = s]
86 {exp coef:0} = {
87 0.098050000 1.00000000
88 })
89 (type: [am = p]
90 {exp coef:0} = {
91 2.572072000 0.10590000
92 0.516940000 0.45718000
93 })
94 (type: [am = p]
95 {exp coef:0} = {
96 0.123140000 1.00000000
97 })
98 ]
99%
100% BASIS SET: (6S,3P) -> [3S,2P]
101 carbon: "MIDI (Huzinaga)": [
102 (type: [am = s]
103 {exp coef:0} = {
104 153.172260000 0.07074000
105 23.073030000 0.39538000
106 4.923290000 0.66331100
107 })
108 (type: [am = s]
109 {exp coef:0} = {
110 5.725570000 -0.08138000
111 0.455040000 0.57485300
112 })
113 (type: [am = s]
114 {exp coef:0} = {
115 0.147070000 1.00000000
116 })
117 (type: [am = p]
118 {exp coef:0} = {
119 4.251310000 0.10993100
120 0.863270000 0.46271300
121 })
122 (type: [am = p]
123 {exp coef:0} = {
124 0.201350000 1.00000000
125 })
126 ]
127%
128% BASIS SET: (6S,3P) -> [3S,2P]
129 nitrogen: "MIDI (Huzinaga)": [
130 (type: [am = s]
131 {exp coef:0} = {
132 218.364490000 0.06787000
133 32.598890000 0.39020200
134 6.917390000 0.67008300
135 })
136 (type: [am = s]
137 {exp coef:0} = {
138 8.326380000 -0.08089000
139 0.659190000 0.56720200
140 })
141 (type: [am = s]
142 {exp coef:0} = {
143 0.210090000 1.00000000
144 })
145 (type: [am = p]
146 {exp coef:0} = {
147 6.120350000 0.11591900
148 1.259380000 0.46995800
149 })
150 (type: [am = p]
151 {exp coef:0} = {
152 0.291450000 1.00000000
153 })
154 ]
155%
156% BASIS SET: (6S,3P) -> [3S,2P]
157 oxygen: "MIDI (Huzinaga)": [
158 (type: [am = s]
159 {exp coef:0} = {
160 281.866580000 0.06906000
161 42.416000000 0.39315900
162 9.095620000 0.66566900
163 })
164 (type: [am = s]
165 {exp coef:0} = {
166 11.466030000 -0.08082000
167 0.887860000 0.58209000
168 })
169 (type: [am = s]
170 {exp coef:0} = {
171 0.278800000 1.00000000
172 })
173 (type: [am = p]
174 {exp coef:0} = {
175 8.047240000 0.12427100
176 1.668420000 0.47659400
177 })
178 (type: [am = p]
179 {exp coef:0} = {
180 0.372510000 1.00000000
181 })
182 ]
183%
184% BASIS SET: (6S,3P) -> [3S,2P]
185 fluorine: "MIDI (Huzinaga)": [
186 (type: [am = s]
187 {exp coef:0} = {
188 368.371120000 0.06704000
189 55.061060000 0.38924900
190 11.747670000 0.67078800
191 })
192 (type: [am = s]
193 {exp coef:0} = {
194 15.151840000 -0.08055000
195 1.151370000 0.58772900
196 })
197 (type: [am = s]
198 {exp coef:0} = {
199 0.358110000 1.00000000
200 })
201 (type: [am = p]
202 {exp coef:0} = {
203 10.577070000 0.12627000
204 2.194980000 0.47794800
205 })
206 (type: [am = p]
207 {exp coef:0} = {
208 0.479370000 1.00000000
209 })
210 ]
211%
212% BASIS SET: (6S,3P) -> [3S,2P]
213 neon: "MIDI (Huzinaga)": [
214 (type: [am = s]
215 {exp coef:0} = {
216 456.952850000 0.06691000
217 68.365430000 0.38934900
218 14.619760000 0.67051800
219 })
220 (type: [am = s]
221 {exp coef:0} = {
222 19.327190000 -0.08025000
223 1.441820000 0.59529800
224 })
225 (type: [am = s]
226 {exp coef:0} = {
227 0.444080000 1.00000000
228 })
229 (type: [am = p]
230 {exp coef:0} = {
231 13.352520000 0.12884000
232 2.779470000 0.48044100
233 })
234 (type: [am = p]
235 {exp coef:0} = {
236 0.600970000 1.00000000
237 })
238 ]
239%
240% BASIS SET: (9S,3P) -> [4S,1P]
241 sodium: "MIDI (Huzinaga)": [
242 (type: [am = s]
243 {exp coef:0} = {
244 542.760530000 0.06841000
245 81.959470000 0.39209200
246 17.723770000 0.66608400
247 })
248 (type: [am = s]
249 {exp coef:0} = {
250 23.280420000 -0.08380100
251 1.868340000 0.58279400
252 0.623250000 0.49247400
253 })
254 (type: [am = s]
255 {exp coef:0} = {
256 0.506730000 -0.11576200
257 0.053510000 0.69586300
258 })
259 (type: [am = s]
260 {exp coef:0} = {
261 0.020800000 1.00000000
262 })
263 (type: [am = p]
264 {exp coef:0} = {
265 17.836360000 0.12571000
266 3.795690000 0.48046100
267 0.877510000 0.60228100
268 })
269 ]
270%
271% BASIS SET: (9S,6P) -> [4S,3P]
272 aluminum: "MIDI (Huzinaga)": [
273 (type: [am = s]
274 {exp coef:0} = {
275 777.443340000 0.06688700
276 117.231530000 0.38776800
277 25.376297000 0.67070300
278 })
279 (type: [am = s]
280 {exp coef:0} = {
281 33.356253000 -0.08895600
282 2.801315000 0.60106100
283 1.022733000 0.46878600
284 })
285 (type: [am = s]
286 {exp coef:0} = {
287 1.329188000 -0.15138900
288 0.161663000 0.65938600
289 })
290 (type: [am = s]
291 {exp coef:0} = {
292 0.058989000 1.00000000
293 })
294 (type: [am = p]
295 {exp coef:0} = {
296 30.569580000 0.11235300
297 6.644701000 0.46746700
298 1.654395000 0.60978200
299 })
300 (type: [am = p]
301 {exp coef:0} = {
302 0.044652000 0.39647000
303 0.299651000 0.22643300
304 })
305 (type: [am = p]
306 {exp coef:0} = {
307 0.115848000 1.00000000
308 })
309 ]
310%
311% BASIS SET: (9S,6P) -> [4S,3P]
312 silicon: "MIDI (Huzinaga)": [
313 (type: [am = s]
314 {exp coef:0} = {
315 909.234870000 0.06640500
316 137.124560000 0.38622200
317 29.714810000 0.67224000
318 })
319 (type: [am = s]
320 {exp coef:0} = {
321 39.129423000 -0.09099900
322 3.335981000 0.61161500
323 1.251259000 0.45686000
324 })
325 (type: [am = s]
326 {exp coef:0} = {
327 1.803101000 -0.16873300
328 0.226389000 0.67545300
329 })
330 (type: [am = s]
331 {exp coef:0} = {
332 0.082396000 1.00000000
333 })
334 (type: [am = p]
335 {exp coef:0} = {
336 37.881761000 0.10875300
337 8.304598000 0.46351500
338 2.120792000 0.61133400
339 })
340 (type: [am = p]
341 {exp coef:0} = {
342 0.447802000 0.23891300
343 0.062362000 0.34545300
344 })
345 (type: [am = p]
346 {exp coef:0} = {
347 0.170838000 1.00000000
348 })
349 ]
350%
351% BASIS SET: (9S,6P) -> [4S,3P]
352 phosphorus: "MIDI (Huzinaga)": [
353 (type: [am = s]
354 {exp coef:0} = {
355 1053.265800000 0.06586500
356 158.790440000 0.38457800
357 34.424407000 0.67396300
358 })
359 (type: [am = s]
360 {exp coef:0} = {
361 45.450380000 -0.09265500
362 3.899926000 0.62651300
363 1.488507000 0.44103900
364 })
365 (type: [am = s]
366 {exp coef:0} = {
367 2.300841000 -0.18054900
368 0.298959000 0.68095200
369 })
370 (type: [am = s]
371 {exp coef:0} = {
372 0.108854000 1.00000000
373 })
374 (type: [am = p]
375 {exp coef:0} = {
376 46.100019000 0.10538800
377 10.165057000 0.45971200
378 2.644794000 0.61371400
379 })
380 (type: [am = p]
381 {exp coef:0} = {
382 0.632686000 0.23588500
383 0.240219000 0.55416000
384 })
385 (type: [am = p]
386 {exp coef:0} = {
387 0.086447000 1.00000000
388 })
389 ]
390%
391% BASIS SET: (9S,6P) -> [4S,3P]
392 sulfur: "MIDI (Huzinaga)": [
393 (type: [am = s]
394 {exp coef:0} = {
395 1201.458400000 0.06576500
396 181.392120000 0.38394800
397 39.404795000 0.67437200
398 })
399 (type: [am = s]
400 {exp coef:0} = {
401 52.139030000 -0.09423200
402 4.528799000 0.63546800
403 1.754938000 0.43150600
404 })
405 (type: [am = s]
406 {exp coef:0} = {
407 2.840437000 0.19004200
408 0.381433000 -0.68552700
409 })
410 (type: [am = s]
411 {exp coef:0} = {
412 0.138786000 1.00000000
413 })
414 (type: [am = p]
415 {exp coef:0} = {
416 54.644071000 0.10367300
417 12.122902000 0.45819000
418 3.206504000 0.61340000
419 })
420 (type: [am = p]
421 {exp coef:0} = {
422 0.863274000 0.22943600
423 0.108679000 0.35370000
424 })
425 (type: [am = p]
426 {exp coef:0} = {
427 0.318130000 1.00000000
428 })
429 ]
430%
431% BASIS SET: (9S,6P) -> [4S,3P]
432 chlorine: "MIDI (Huzinaga)": [
433 (type: [am = s]
434 {exp coef:0} = {
435 1362.022000000 0.06554400
436 205.811100000 0.38298700
437 44.772167000 0.67521000
438 })
439 (type: [am = s]
440 {exp coef:0} = {
441 59.225732000 -0.09562000
442 5.213902000 0.64142600
443 2.047346000 0.42515300
444 })
445 (type: [am = s]
446 {exp coef:0} = {
447 3.419712000 0.19640100
448 0.470017000 -0.69236000
449 })
450 (type: [am = s]
451 {exp coef:0} = {
452 0.169958000 1.00000000
453 })
454 (type: [am = p]
455 {exp coef:0} = {
456 64.099958000 0.10178900
457 14.287139000 0.45610700
458 3.828135000 0.61428200
459 })
460 (type: [am = p]
461 {exp coef:0} = {
462 1.095126000 0.23590300
463 0.132176000 0.34660000
464 })
465 (type: [am = p]
466 {exp coef:0} = {
467 0.396004000 1.00000000
468 })
469 ]
470%
471% BASIS SET: (9S,6P) -> [4S,3P]
472 argon: "MIDI (Huzinaga)": [
473 (type: [am = s]
474 {exp coef:0} = {
475 1536.932500000 0.06515900
476 232.177650000 0.38180700
477 50.521685000 0.67644600
478 })
479 (type: [am = s]
480 {exp coef:0} = {
481 66.933949000 -0.09674000
482 5.918552000 0.65274900
483 2.339342000 0.41357300
484 })
485 (type: [am = s]
486 {exp coef:0} = {
487 4.045307000 0.20073600
488 0.565701000 -0.69626800
489 })
490 (type: [am = s]
491 {exp coef:0} = {
492 0.204065000 1.00000000
493 })
494 (type: [am = p]
495 {exp coef:0} = {
496 74.352915000 0.10007900
497 16.631346000 0.45422600
498 4.503927000 0.61525000
499 })
500 (type: [am = p]
501 {exp coef:0} = {
502 1.357091000 0.23727600
503 0.488113000 0.55836000
504 })
505 (type: [am = p]
506 {exp coef:0} = {
507 0.162126000 1.00000000
508 })
509 ]
510%
511% BASIS SET: (12S,6P) -> [5S,2P]
512 potassium: "MIDI (Huzinaga)": [
513 (type: [am = s]
514 {exp coef:0} = {
515 1721.175500000 0.06487500
516 260.016330000 0.38085900
517 56.624554000 0.67736800
518 })
519 (type: [am = s]
520 {exp coef:0} = {
521 75.055600000 -0.09787300
522 6.691163000 0.65956000
523 2.667166000 0.40652900
524 })
525 (type: [am = s]
526 {exp coef:0} = {
527 4.668937000 -0.21293000
528 0.700013000 0.68924900
529 0.275334000 0.43392500
530 })
531 (type: [am = s]
532 {exp coef:0} = {
533 0.252312000 -0.15298000
534 0.037631000 0.68172800
535 })
536 (type: [am = s]
537 {exp coef:0} = {
538 0.016218000 0.41448300
539 })
540 (type: [am = p]
541 {exp coef:0} = {
542 85.789846000 0.09803500
543 19.254794000 0.45104100
544 5.268624000 0.61770800
545 })
546 (type: [am = p]
547 {exp coef:0} = {
548 1.683145000 0.23863600
549 0.625809000 0.57105700
550 0.223898000 0.31653600
551 })
552 ]
553)
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