source: ThirdParty/mpqc_open/lib/basis/6-311gL2df_2pdR.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: 15.3 KB
RevLine 
[0b990d]1%BASIS "6-311G(2df,2pd)" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
6% J. Chem. Phys. 72, 650 (1980)
7%Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
8%K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
9% J. Chem. Phys. 107, 5016 (1997).
10%Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
11% R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
12%I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
13% 103, 1878 (1995)
14%Elements References
15%-------- ----------
16%H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
17%
18%
19% BASIS SET: (5s) -> [3s]
20 hydrogen: "6-311G(2df,2pd)": [
21 (type: [am = s]
22 {exp coef:0} = {
23 33.865000000 0.02549380
24 5.094790000 0.19037300
25 1.158790000 0.85216100
26 })
27 (type: [am = s]
28 {exp coef:0} = {
29 0.325840000 1.00000000
30 })
31 (type: [am = s]
32 {exp coef:0} = {
33 0.102741000 1.00000000
34 })
35% AUGMENTING FUNCTIONS: (2p,1d)
36 (type: [am = p]
37 {exp coef:0} = {
38 1.50000000 1.00000000
39 })
40 (type: [am = p]
41 {exp coef:0} = {
42 0.37500000 1.00000000
43 })
44 (type: [(am = d puream = 1)]
45 {exp coef:0} = {
46 1.00000000 1.00000000
47 })
48 ]
49%
50% BASIS SET: (5s) -> [3s]
51 helium: "6-311G(2df,2pd)": [
52 (type: [am = s]
53 {exp coef:0} = {
54 98.124300000 0.02874520
55 14.768900000 0.20806100
56 3.318830000 0.83763500
57 })
58 (type: [am = s]
59 {exp coef:0} = {
60 0.874047000 1.00000000
61 })
62 (type: [am = s]
63 {exp coef:0} = {
64 0.244564000 1.00000000
65 })
66% AUGMENTING FUNCTIONS: (2p,1d)
67 (type: [am = p]
68 {exp coef:0} = {
69 1.50000000 1.00000000
70 })
71 (type: [am = p]
72 {exp coef:0} = {
73 0.37500000 1.00000000
74 })
75 (type: [(am = d puream = 1)]
76 {exp coef:0} = {
77 2.00000000 1.00000000
78 })
79 ]
80%
81% BASIS SET: (11s,5p) -> [4s,3p]
82 lithium: "6-311G(2df,2pd)": [
83 (type: [am = s]
84 {exp coef:0} = {
85 900.460000000 0.00228704
86 134.433000000 0.01763500
87 30.436500000 0.08734340
88 8.626390000 0.28097700
89 2.483320000 0.65874100
90 0.303179000 0.11871200
91 })
92 (type: [am = p am = s]
93 {exp coef:1 coef:0} = {
94 4.868900000 0.09332930 0.03276610
95 0.856924000 0.94304500 0.15979200
96 0.243227000 -0.00279827 0.88566700
97 })
98 (type: [am = p am = s]
99 {exp coef:1 coef:0} = {
100 0.063507000 1.00000000 1.00000000
101 })
102 (type: [am = p am = s]
103 {exp coef:1 coef:0} = {
104 0.024368300 1.00000000 1.00000000
105 })
106% AUGMENTING FUNCTIONS: (2d,1f)
107 (type: [(am = d puream = 1)]
108 {exp coef:0} = {
109 0.40000000 1.00000000
110 })
111 (type: [(am = d puream = 1)]
112 {exp coef:0} = {
113 0.10000000 1.00000000
114 })
115 (type: [(am = f puream = 1)]
116 {exp coef:0} = {
117 0.15000000 1.00000000
118 })
119 ]
120%
121% BASIS SET: (11s,5p) -> [4s,3p]
122 beryllium: "6-311G(2df,2pd)": [
123 (type: [am = s]
124 {exp coef:0} = {
125 1682.800000000 0.00228574
126 251.715000000 0.01759380
127 57.411600000 0.08633150
128 16.517100000 0.28183500
129 4.853640000 0.64059400
130 0.626863000 0.14446700
131 })
132 (type: [am = p am = s]
133 {exp coef:1 coef:0} = {
134 8.309380000 0.10862100 0.03613440
135 1.740750000 0.92730100 0.21695800
136 0.485816000 -0.00297169 0.84183900
137 })
138 (type: [am = p am = s]
139 {exp coef:1 coef:0} = {
140 0.163613000 1.00000000 1.00000000
141 })
142 (type: [am = p am = s]
143 {exp coef:1 coef:0} = {
144 0.056728500 1.00000000 1.00000000
145 })
146% AUGMENTING FUNCTIONS: (2d,1f)
147 (type: [(am = d puream = 1)]
148 {exp coef:0} = {
149 0.51000000 1.00000000
150 })
151 (type: [(am = d puream = 1)]
152 {exp coef:0} = {
153 0.12750000 1.00000000
154 })
155 (type: [(am = f puream = 1)]
156 {exp coef:0} = {
157 0.26000000 1.00000000
158 })
159 ]
160%
161% BASIS SET: (11s,5p) -> [4s,3p]
162 boron: "6-311G(2df,2pd)": [
163 (type: [am = s]
164 {exp coef:0} = {
165 2858.890000000 0.00215375
166 428.140000000 0.01658230
167 97.528200000 0.08218700
168 27.969300000 0.27661800
169 8.215770000 0.62931600
170 1.112780000 0.17377000
171 })
172 (type: [am = p am = s]
173 {exp coef:1 coef:0} = {
174 13.241500000 0.11744300 0.04181000
175 3.001660000 0.91800200 0.23657500
176 0.912856000 -0.00265105 0.81621400
177 })
178 (type: [am = p am = s]
179 {exp coef:1 coef:0} = {
180 0.315454000 1.00000000 1.00000000
181 })
182 (type: [am = p am = s]
183 {exp coef:1 coef:0} = {
184 0.098856300 1.00000000 1.00000000
185 })
186% AUGMENTING FUNCTIONS: (2d,1f)
187 (type: [(am = d puream = 1)]
188 {exp coef:0} = {
189 0.80200000 1.00000000
190 })
191 (type: [(am = d puream = 1)]
192 {exp coef:0} = {
193 0.20050000 1.00000000
194 })
195 (type: [(am = f puream = 1)]
196 {exp coef:0} = {
197 0.50000000 1.00000000
198 })
199 ]
200%
201% BASIS SET: (11s,5p) -> [4s,3p]
202 carbon: "6-311G(2df,2pd)": [
203 (type: [am = s]
204 {exp coef:0} = {
205 4563.240000000 0.00196665
206 682.024000000 0.01523060
207 154.973000000 0.07612690
208 44.455300000 0.26080100
209 13.029000000 0.61646200
210 1.827730000 0.22100600
211 })
212 (type: [am = p am = s]
213 {exp coef:1 coef:0} = {
214 20.964200000 0.11466000 0.04024870
215 4.803310000 0.91999900 0.23759400
216 1.459330000 -0.00303068 0.81585400
217 })
218 (type: [am = p am = s]
219 {exp coef:1 coef:0} = {
220 0.483456000 1.00000000 1.00000000
221 })
222 (type: [am = p am = s]
223 {exp coef:1 coef:0} = {
224 0.145585000 1.00000000 1.00000000
225 })
226% AUGMENTING FUNCTIONS: (2d,1f)
227 (type: [(am = d puream = 1)]
228 {exp coef:0} = {
229 1.25200000 1.00000000
230 })
231 (type: [(am = d puream = 1)]
232 {exp coef:0} = {
233 0.31300000 1.00000000
234 })
235 (type: [(am = f puream = 1)]
236 {exp coef:0} = {
237 0.80000000 1.00000000
238 })
239 ]
240%
241% BASIS SET: (11s,5p) -> [4s,3p]
242 nitrogen: "6-311G(2df,2pd)": [
243 (type: [am = s]
244 {exp coef:0} = {
245 6293.480000000 0.00196979
246 949.044000000 0.01496130
247 218.776000000 0.07350060
248 63.691600000 0.24893700
249 18.828200000 0.60246000
250 2.720230000 0.25620200
251 })
252 (type: [am = p am = s]
253 {exp coef:1 coef:0} = {
254 30.633100000 0.11190600 0.03831190
255 7.026140000 0.92166600 0.23740300
256 2.112050000 -0.00256919 0.81759200
257 })
258 (type: [am = p am = s]
259 {exp coef:1 coef:0} = {
260 0.684009000 1.00000000 1.00000000
261 })
262 (type: [am = p am = s]
263 {exp coef:1 coef:0} = {
264 0.200878000 1.00000000 1.00000000
265 })
266% AUGMENTING FUNCTIONS: (2d,1f)
267 (type: [(am = d puream = 1)]
268 {exp coef:0} = {
269 1.82600000 1.00000000
270 })
271 (type: [(am = d puream = 1)]
272 {exp coef:0} = {
273 0.45650000 1.00000000
274 })
275 (type: [(am = f puream = 1)]
276 {exp coef:0} = {
277 1.00000000 1.00000000
278 })
279 ]
280%
281% BASIS SET: (11s,5p) -> [4s,3p]
282 oxygen: "6-311G(2df,2pd)": [
283 (type: [am = s]
284 {exp coef:0} = {
285 8588.500000000 0.00189515
286 1297.230000000 0.01438590
287 299.296000000 0.07073200
288 87.377100000 0.24000100
289 25.678900000 0.59479700
290 3.740040000 0.28080200
291 })
292 (type: [am = p am = s]
293 {exp coef:1 coef:0} = {
294 42.117500000 0.11388900 0.03651140
295 9.628370000 0.92081100 0.23715300
296 2.853320000 -0.00327447 0.81970200
297 })
298 (type: [am = p am = s]
299 {exp coef:1 coef:0} = {
300 0.905661000 1.00000000 1.00000000
301 })
302 (type: [am = p am = s]
303 {exp coef:1 coef:0} = {
304 0.255611000 1.00000000 1.00000000
305 })
306% AUGMENTING FUNCTIONS: (2d,1f)
307 (type: [(am = d puream = 1)]
308 {exp coef:0} = {
309 2.58400000 1.00000000
310 })
311 (type: [(am = d puream = 1)]
312 {exp coef:0} = {
313 0.64600000 1.00000000
314 })
315 (type: [(am = f puream = 1)]
316 {exp coef:0} = {
317 1.40000000 1.00000000
318 })
319 ]
320%
321% BASIS SET: (11s,5p) -> [4s,3p]
322 fluorine: "6-311G(2df,2pd)": [
323 (type: [am = s]
324 {exp coef:0} = {
325 11427.100000000 0.00180093
326 1722.350000000 0.01374190
327 395.746000000 0.06813340
328 115.139000000 0.23332500
329 33.602600000 0.58908600
330 4.919010000 0.29950500
331 })
332 (type: [am = p am = s]
333 {exp coef:1 coef:0} = {
334 55.444100000 0.11453600 0.03546090
335 12.632300000 0.92051200 0.23745100
336 3.717560000 -0.00337804 0.82045800
337 })
338 (type: [am = p am = s]
339 {exp coef:1 coef:0} = {
340 1.165450000 1.00000000 1.00000000
341 })
342 (type: [am = p am = s]
343 {exp coef:1 coef:0} = {
344 0.321892000 1.00000000 1.00000000
345 })
346% AUGMENTING FUNCTIONS: (2d,1f)
347 (type: [(am = d puream = 1)]
348 {exp coef:0} = {
349 2.39600000 1.00000000
350 })
351 (type: [(am = d puream = 1)]
352 {exp coef:0} = {
353 0.87500000 1.00000000
354 })
355 (type: [(am = f puream = 1)]
356 {exp coef:0} = {
357 1.85000000 1.00000000
358 })
359 ]
360%
361% BASIS SET: (11s,5p) -> [4s,3p]
362 neon: "6-311G(2df,2pd)": [
363 (type: [am = s]
364 {exp coef:0} = {
365 13995.700000000 0.00183276
366 2117.100000000 0.01388270
367 490.425000000 0.06806870
368 143.833000000 0.23132800
369 41.926500000 0.58589000
370 6.156840000 0.30588300
371 })
372 (type: [am = p am = s]
373 {exp coef:1 coef:0} = {
374 69.121100000 0.11914900 0.03565740
375 15.835000000 0.91737500 0.23947700
376 4.673260000 -0.00405839 0.81846100
377 })
378 (type: [am = p am = s]
379 {exp coef:1 coef:0} = {
380 1.457560000 1.00000000 1.00000000
381 })
382 (type: [am = p am = s]
383 {exp coef:1 coef:0} = {
384 0.397057000 1.00000000 1.00000000
385 })
386% AUGMENTING FUNCTIONS: (2d,1f)
387 (type: [(am = d puream = 1)]
388 {exp coef:0} = {
389 4.60800000 1.00000000
390 })
391 (type: [(am = d puream = 1)]
392 {exp coef:0} = {
393 1.15200000 1.00000000
394 })
395 (type: [(am = f puream = 1)]
396 {exp coef:0} = {
397 2.50000000 1.00000000
398 })
399 ]
400%
401% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
402 potassium: "6-311G(2df,2pd)": [
403 (type: [am = s]
404 {exp coef:0} = {
405 182594.000000000 0.00022775
406 27369.000000000 0.00176640
407 6229.170000000 0.00919497
408 1764.580000000 0.03745510
409 577.051000000 0.12204500
410 210.249000000 0.29899000
411 })
412 (type: [am = s]
413 {exp coef:0} = {
414 82.617800000 0.40514700
415 33.233200000 0.29253200
416 })
417 (type: [am = s]
418 {exp coef:0} = {
419 8.106490000 1.00000000
420 })
421 (type: [am = s]
422 {exp coef:0} = {
423 3.334030000 1.00000000
424 })
425 (type: [am = s]
426 {exp coef:0} = {
427 0.845544000 1.00000000
428 })
429 (type: [am = s]
430 {exp coef:0} = {
431 0.328216000 1.00000000
432 })
433 (type: [am = s]
434 {exp coef:0} = {
435 0.036403500 1.00000000
436 })
437 (type: [am = s]
438 {exp coef:0} = {
439 0.017646300 1.00000000
440 })
441 (type: [am = p]
442 {exp coef:0} = {
443 891.054000000 0.00218429
444 211.016000000 0.01758910
445 67.671400000 0.08177750
446 })
447 (type: [am = p]
448 {exp coef:0} = {
449 25.271500000 0.24565600
450 10.139000000 0.43398400
451 4.201860000 0.36237700
452 })
453 (type: [am = p]
454 {exp coef:0} = {
455 1.625070000 1.00000000
456 })
457 (type: [am = p]
458 {exp coef:0} = {
459 0.643770000 1.00000000
460 })
461 (type: [am = p]
462 {exp coef:0} = {
463 0.246130000 1.00000000
464 })
465 (type: [am = p]
466 {exp coef:0} = {
467 0.045440000 1.00000000
468 })
469 (type: [am = p]
470 {exp coef:0} = {
471 0.016160000 1.00000000
472 })
473 (type: [(am = d puream = 1)]
474 {exp coef:0} = {
475 13.370000000 0.03160160
476 3.421000000 0.15687900
477 1.063000000 0.39058200
478 })
479% AUGMENTING FUNCTIONS: (1d)
480 (type: [(am = d puream = 1)]
481 {exp coef:0} = {
482 0.45800000 1.00000000
483 })
484 (type: [(am = d puream = 1)]
485 {exp coef:0} = {
486 0.11450000 1.00000000
487 })
488 (type: [(am = f puream = 1)]
489 {exp coef:0} = {
490 1.11000000 1.00000000
491 })
492 ]
493%
494% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
495 calcium: "6-311G(2df,2pd)": [
496 (type: [am = s]
497 {exp coef:0} = {
498 202699.000000000 0.00022296
499 30382.500000000 0.00172932
500 6915.080000000 0.00900226
501 1959.020000000 0.03666990
502 640.936000000 0.11941000
503 233.977000000 0.29182500
504 })
505 (type: [am = s]
506 {exp coef:0} = {
507 92.289200000 0.40441500
508 37.254500000 0.29631300
509 })
510 (type: [am = s]
511 {exp coef:0} = {
512 9.131980000 1.00000000
513 })
514 (type: [am = s]
515 {exp coef:0} = {
516 3.817790000 1.00000000
517 })
518 (type: [am = s]
519 {exp coef:0} = {
520 1.049350000 1.00000000
521 })
522 (type: [am = s]
523 {exp coef:0} = {
524 0.428660000 1.00000000
525 })
526 (type: [am = s]
527 {exp coef:0} = {
528 0.062822600 1.00000000
529 })
530 (type: [am = s]
531 {exp coef:0} = {
532 0.026016200 1.00000000
533 })
534 (type: [am = p]
535 {exp coef:0} = {
536 1019.760000000 0.00205986
537 241.596000000 0.01665010
538 77.637000000 0.07776460
539 })
540 (type: [am = p]
541 {exp coef:0} = {
542 29.115400000 0.24180600
543 11.762600000 0.43257800
544 4.922890000 0.36732500
545 })
546 (type: [am = p]
547 {exp coef:0} = {
548 1.906450000 1.00000000
549 })
550 (type: [am = p]
551 {exp coef:0} = {
552 0.736900000 1.00000000
553 })
554 (type: [am = p]
555 {exp coef:0} = {
556 0.276420000 1.00000000
557 })
558 (type: [am = p]
559 {exp coef:0} = {
560 0.060270000 1.00000000
561 })
562 (type: [am = p]
563 {exp coef:0} = {
564 0.017910000 1.00000000
565 })
566 (type: [(am = d puream = 1)]
567 {exp coef:0} = {
568 15.080000000 0.03689470
569 3.926000000 0.17782000
570 1.233000000 0.42551300
571 })
572% AUGMENTING FUNCTIONS: (1d)
573 (type: [(am = d puream = 1)]
574 {exp coef:0} = {
575 0.52000000 1.00000000
576 })
577 (type: [(am = d puream = 1)]
578 {exp coef:0} = {
579 0.13000000 1.00000000
580 })
581 (type: [(am = f puream = 1)]
582 {exp coef:0} = {
583 1.33000000 1.00000000
584 })
585 ]
586)
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