source: ThirdParty/mpqc_open/lib/basis/mini_LhuzinagaR.kv@ 482400e

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 482400e 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: 13.4 KB
RevLine 
[0b990d]1%BASIS "MINI (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) -> [1S]
9 hydrogen: "MINI (Huzinaga)": [
10 (type: [am = s]
11 {exp coef:0} = {
12 4.501800000 0.07045200
13 0.681444000 0.40782600
14 0.151398000 0.64775200
15 })
16 ]
17%
18% BASIS SET: (3S) -> [1S]
19 helium: "MINI (Huzinaga)": [
20 (type: [am = s]
21 {exp coef:0} = {
22 13.626736000 0.08024100
23 1.999349000 0.40914300
24 0.382993000 0.65727800
25 })
26 ]
27%
28% BASIS SET: (6S) -> [2S]
29 lithium: "MINI (Huzinaga)": [
30 (type: [am = s]
31 {exp coef:0} = {
32 35.046150000 0.07376000
33 5.201690000 0.39747100
34 1.056240000 0.66509200
35 })
36 (type: [am = s]
37 {exp coef:0} = {
38 0.715170000 -0.09397000
39 0.070530000 0.57010000
40 0.027350000 0.49975000
41 })
42 ]
43%
44% BASIS SET: (6S) -> [2S]
45 beryllium: "MINI (Huzinaga)": [
46 (type: [am = s]
47 {exp coef:0} = {
48 66.953540000 0.07020000
49 9.939290000 0.39191000
50 2.057130000 0.66997000
51 })
52 (type: [am = s]
53 {exp coef:0} = {
54 1.912210000 -0.08282000
55 0.161320000 0.55755300
56 0.055240000 0.51604300
57 })
58 ]
59%
60% BASIS SET: (6S,3P) -> [2S,1P]
61 boron: "MINI (Huzinaga)": [
62 (type: [am = s]
63 {exp coef:0} = {
64 108.437040000 0.06865100
65 16.120560000 0.38993300
66 3.373430000 0.67139500
67 })
68 (type: [am = s]
69 {exp coef:0} = {
70 3.566500000 -0.08241900
71 0.295470000 0.55906400
72 0.098050000 0.51679500
73 })
74 (type: [am = p]
75 {exp coef:0} = {
76 2.572072000 0.10590000
77 0.516940000 0.45718000
78 0.123140000 0.63186100
79 })
80 ]
81%
82% BASIS SET: (6S,3P) -> [2S,1P]
83 carbon: "MINI (Huzinaga)": [
84 (type: [am = s]
85 {exp coef:0} = {
86 153.172260000 0.07074000
87 23.073030000 0.39538000
88 4.923290000 0.66331100
89 })
90 (type: [am = s]
91 {exp coef:0} = {
92 5.725570000 -0.08138000
93 0.455040000 0.57485300
94 0.147070000 0.50241300
95 })
96 (type: [am = p]
97 {exp coef:0} = {
98 4.251310000 0.10993100
99 0.863270000 0.46271300
100 0.201350000 0.62751400
101 })
102 ]
103%
104% BASIS SET: (6S,3P) -> [2S,1P]
105 nitrogen: "MINI (Huzinaga)": [
106 (type: [am = s]
107 {exp coef:0} = {
108 218.364490000 0.06787000
109 32.598890000 0.39020200
110 6.917390000 0.67008300
111 })
112 (type: [am = s]
113 {exp coef:0} = {
114 8.326380000 -0.08089000
115 0.659190000 0.56720200
116 0.210090000 0.51109200
117 })
118 (type: [am = p]
119 {exp coef:0} = {
120 6.120350000 0.11591900
121 1.259380000 0.46995800
122 0.291450000 0.61844800
123 })
124 ]
125%
126% BASIS SET: (6S,3P) -> [2S,1P]
127 oxygen: "MINI (Huzinaga)": [
128 (type: [am = s]
129 {exp coef:0} = {
130 281.866580000 0.06906000
131 42.416000000 0.39315900
132 9.095620000 0.66566900
133 })
134 (type: [am = s]
135 {exp coef:0} = {
136 11.466030000 -0.08082000
137 0.887860000 0.58209000
138 0.278800000 0.49716000
139 })
140 (type: [am = p]
141 {exp coef:0} = {
142 8.047240000 0.12427100
143 1.668420000 0.47659400
144 0.372510000 0.61304400
145 })
146 ]
147%
148% BASIS SET: (6S,3P) -> [2S,1P]
149 fluorine: "MINI (Huzinaga)": [
150 (type: [am = s]
151 {exp coef:0} = {
152 368.371120000 0.06704000
153 55.061060000 0.38924900
154 11.747670000 0.67078800
155 })
156 (type: [am = s]
157 {exp coef:0} = {
158 15.151840000 -0.08055000
159 1.151370000 0.58772900
160 0.358110000 0.49197900
161 })
162 (type: [am = p]
163 {exp coef:0} = {
164 10.577070000 0.12627000
165 2.194980000 0.47794800
166 0.479370000 0.61400800
167 })
168 ]
169%
170% BASIS SET: (6S,3P) -> [2S,1P]
171 neon: "MINI (Huzinaga)": [
172 (type: [am = s]
173 {exp coef:0} = {
174 456.952850000 0.06691000
175 68.365430000 0.38934900
176 14.619760000 0.67051800
177 })
178 (type: [am = s]
179 {exp coef:0} = {
180 19.327190000 -0.08025000
181 1.441820000 0.59529800
182 0.444080000 0.48486800
183 })
184 (type: [am = p]
185 {exp coef:0} = {
186 13.352520000 0.12884000
187 2.779470000 0.48044100
188 0.600970000 0.61167200
189 })
190 ]
191%
192% BASIS SET: (9S,3P) -> [3S,1P]
193 sodium: "MINI (Huzinaga)": [
194 (type: [am = s]
195 {exp coef:0} = {
196 542.760530000 0.06841000
197 81.959470000 0.39209200
198 17.723770000 0.66608400
199 })
200 (type: [am = s]
201 {exp coef:0} = {
202 23.280420000 -0.08380100
203 1.868340000 0.58279400
204 0.623250000 0.49247400
205 })
206 (type: [am = p]
207 {exp coef:0} = {
208 17.836360000 0.12571000
209 3.795690000 0.48046100
210 0.877510000 0.60228100
211 })
212 (type: [am = s]
213 {exp coef:0} = {
214 0.506730000 -0.11576200
215 0.053510000 0.69586300
216 0.020800000 0.38104700
217 })
218 ]
219%
220% BASIS SET: (9S,3P) -> [3S,1P]
221 magnesium: "MINI (Huzinaga)": [
222 (type: [am = s]
223 {exp coef:0} = {
224 650.643367000 0.06803000
225 98.370780000 0.39073800
226 21.322490000 0.66726700
227 })
228 (type: [am = s]
229 {exp coef:0} = {
230 27.977380000 -0.08672000
231 2.326520000 0.58569700
232 0.818080000 0.48649700
233 })
234 (type: [am = p]
235 {exp coef:0} = {
236 23.216620000 0.12146000
237 5.002220000 0.47929100
238 1.204650000 0.59894200
239 })
240 (type: [am = s]
241 {exp coef:0} = {
242 0.911340000 -0.12765100
243 0.099400000 0.65077300
244 0.036230000 0.43627200
245 })
246 ]
247%
248% BASIS SET: (9S,6P) -> [3S,2P]
249 aluminum: "MINI (Huzinaga)": [
250 (type: [am = s]
251 {exp coef:0} = {
252 777.443340000 0.06688700
253 117.231530000 0.38776800
254 25.376297000 0.67070300
255 })
256 (type: [am = s]
257 {exp coef:0} = {
258 33.356253000 -0.08895600
259 2.801315000 0.60106100
260 1.022733000 0.46878600
261 })
262 (type: [am = p]
263 {exp coef:0} = {
264 30.569580000 0.11235300
265 6.644701000 0.46746700
266 1.654395000 0.60978200
267 })
268 (type: [am = s]
269 {exp coef:0} = {
270 1.329188000 -0.15138900
271 0.161663000 0.65938600
272 0.058989000 0.43869300
273 })
274 (type: [am = p]
275 {exp coef:0} = {
276 0.044652000 0.39647000
277 0.299651000 0.22643300
278 0.115848000 0.50058600
279 })
280 ]
281%
282% BASIS SET: (9S,6P) -> [3S,2P]
283 silicon: "MINI (Huzinaga)": [
284 (type: [am = s]
285 {exp coef:0} = {
286 909.234870000 0.06640500
287 137.124560000 0.38622200
288 29.714810000 0.67224000
289 })
290 (type: [am = s]
291 {exp coef:0} = {
292 39.129423000 -0.09099900
293 3.335981000 0.61161500
294 1.251259000 0.45686000
295 })
296 (type: [am = p]
297 {exp coef:0} = {
298 37.881761000 0.10875300
299 8.304598000 0.46351500
300 2.120792000 0.61133400
301 })
302 (type: [am = s]
303 {exp coef:0} = {
304 1.803101000 -0.16873300
305 0.226389000 0.67545300
306 0.082395000 0.42941900
307 })
308 (type: [am = p]
309 {exp coef:0} = {
310 0.447802000 0.23891300
311 0.062362000 0.34545300
312 0.170838000 0.54229500
313 })
314 ]
315%
316% BASIS SET: (9S,6P) -> [3S,2P]
317 phosphorus: "MINI (Huzinaga)": [
318 (type: [am = s]
319 {exp coef:0} = {
320 1053.265800000 0.06586500
321 158.790440000 0.38457800
322 34.424407000 0.67396300
323 })
324 (type: [am = s]
325 {exp coef:0} = {
326 45.450377000 -0.09265500
327 3.899926000 0.62651300
328 1.488507000 0.44103900
329 })
330 (type: [am = p]
331 {exp coef:0} = {
332 46.100019000 0.10538800
333 10.165057000 0.45971200
334 2.644794000 0.61371400
335 })
336 (type: [am = s]
337 {exp coef:0} = {
338 2.300841000 -0.18054900
339 0.298959000 0.68095200
340 0.108854000 0.42914200
341 })
342 (type: [am = p]
343 {exp coef:0} = {
344 0.632686000 0.23588500
345 0.240219000 0.55416000
346 0.086447000 0.33653000
347 })
348 ]
349%
350% BASIS SET: (9S,6P) -> [3S,2P]
351 sulfur: "MINI (Huzinaga)": [
352 (type: [am = s]
353 {exp coef:0} = {
354 1201.458400000 0.06576500
355 181.392120000 0.38394800
356 39.404795000 0.67437200
357 })
358 (type: [am = s]
359 {exp coef:0} = {
360 52.139030000 -0.09423200
361 4.528799000 0.63546800
362 1.754938000 0.43150600
363 })
364 (type: [am = p]
365 {exp coef:0} = {
366 54.644071000 0.10367300
367 12.122902000 0.45819000
368 3.206504000 0.61340000
369 })
370 (type: [am = s]
371 {exp coef:0} = {
372 2.840437000 0.19004200
373 0.381433000 -0.68552700
374 0.138786000 -0.42927200
375 })
376 (type: [am = p]
377 {exp coef:0} = {
378 0.863274000 0.22943600
379 0.108679000 0.35370000
380 0.318130000 0.55296000
381 })
382 ]
383%
384% BASIS SET: (9S,6P) -> [3S,2P]
385 chlorine: "MINI (Huzinaga)": [
386 (type: [am = s]
387 {exp coef:0} = {
388 1362.022000000 0.06554400
389 205.811100000 0.38291870
390 44.772167000 0.67521000
391 })
392 (type: [am = s]
393 {exp coef:0} = {
394 59.225732000 -0.09562000
395 5.213902000 0.64142600
396 2.047346000 0.42515300
397 })
398 (type: [am = p]
399 {exp coef:0} = {
400 64.099958000 0.10178900
401 14.287139000 0.45610700
402 3.828135000 0.61428200
403 })
404 (type: [am = s]
405 {exp coef:0} = {
406 3.419712000 0.19640100
407 0.470017000 -0.69236000
408 0.169958000 -0.42619300
409 })
410 (type: [am = p]
411 {exp coef:0} = {
412 1.095126000 0.23590300
413 0.132176000 0.34660000
414 0.396004000 0.55806600
415 })
416 ]
417%
418% BASIS SET: (9S,6P) -> [3S,2P]
419 argon: "MINI (Huzinaga)": [
420 (type: [am = s]
421 {exp coef:0} = {
422 1536.932500000 0.06515900
423 232.177650000 0.38180700
424 50.521685000 0.67644600
425 })
426 (type: [am = s]
427 {exp coef:0} = {
428 66.933949000 -0.09674000
429 5.918552000 0.65274900
430 2.339342000 0.41357300
431 })
432 (type: [am = p]
433 {exp coef:0} = {
434 74.352915000 0.10007900
435 16.631346000 0.45422600
436 4.503927000 0.61525900
437 })
438 (type: [am = s]
439 {exp coef:0} = {
440 4.045307000 0.20073600
441 0.565701000 -0.69626800
442 0.204065000 -0.42484300
443 })
444 (type: [am = p]
445 {exp coef:0} = {
446 1.357091000 0.23727600
447 0.488113000 0.55836000
448 0.162126000 0.34616500
449 })
450 ]
451%
452% BASIS SET: (12S,6P) -> [4S,2P]
453 potassium: "MINI (Huzinaga)": [
454 (type: [am = s]
455 {exp coef:0} = {
456 1721.175500000 0.06487500
457 260.016330000 0.38085900
458 56.624554000 0.67736800
459 })
460 (type: [am = s]
461 {exp coef:0} = {
462 75.055600000 -0.09787300
463 6.691163000 0.65956000
464 2.667166000 0.40652900
465 })
466 (type: [am = p]
467 {exp coef:0} = {
468 85.789846000 0.09803500
469 19.254794000 0.45104100
470 5.268624000 0.61770800
471 })
472 (type: [am = s]
473 {exp coef:0} = {
474 4.668937000 -0.21293000
475 0.700013000 0.68924900
476 0.275334000 0.43392500
477 })
478 (type: [am = p]
479 {exp coef:0} = {
480 1.683145000 0.23863600
481 0.625809000 0.57105700
482 0.223898000 0.31653600
483 })
484 (type: [am = s]
485 {exp coef:0} = {
486 0.252312000 -0.15298000
487 0.037631000 0.68172800
488 0.016218000 0.41448300
489 })
490 ]
491%
492% BASIS SET: (12S,6P) -> [4S,2P]
493 calcium: "MINI (Huzinaga)": [
494 (type: [am = s]
495 {exp coef:0} = {
496 1915.434800000 0.06462400
497 289.533240000 0.37983800
498 63.106352000 0.67832900
499 })
500 (type: [am = s]
501 {exp coef:0} = {
502 83.633280000 -0.09888200
503 7.511840000 0.66602700
504 3.014585000 0.39991200
505 })
506 (type: [am = p]
507 {exp coef:0} = {
508 97.974592000 0.09631600
509 22.067384000 0.44810800
510 6.093876000 0.61992100
511 })
512 (type: [am = s]
513 {exp coef:0} = {
514 5.370754000 -0.22353100
515 0.838380000 0.70288600
516 0.346226000 0.42355200
517 })
518 (type: [am = p]
519 {exp coef:0} = {
520 2.017886000 0.24502900
521 0.766651000 0.58438500
522 0.284319000 0.28766600
523 })
524 (type: [am = s]
525 {exp coef:0} = {
526 0.429741000 -0.17931000
527 0.062173000 0.67287900
528 0.024948000 0.43566600
529 })
530 ]
531)
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