source: ThirdParty/mpqc_open/lib/basis/6-311PPgL2d_2pR.kv@ 7516f6

Action_Thermostats Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 7516f6 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: 30.1 KB
RevLine 
[0b990d]1%BASIS "6-311++G(2d,2p)" 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%Elements Reference
18%-------- ----------
19%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
20% (1983).
21%
22%
23% BASIS SET: (5s) -> [3s]
24 hydrogen: "6-311++G(2d,2p)": [
25 (type: [am = s]
26 {exp coef:0} = {
27 33.865000000 0.02549380
28 5.094790000 0.19037300
29 1.158790000 0.85216100
30 })
31 (type: [am = s]
32 {exp coef:0} = {
33 0.325840000 1.00000000
34 })
35 (type: [am = s]
36 {exp coef:0} = {
37 0.102741000 1.00000000
38 })
39% AUGMENTING FUNCTIONS: (2p)
40 (type: [am = p]
41 {exp coef:0} = {
42 1.50000000 1.00000000
43 })
44 (type: [am = p]
45 {exp coef:0} = {
46 0.37500000 1.00000000
47 })
48% AUGMENTING FUNCTIONS: (Diffuse s)
49 (type: [am = s]
50 {exp coef:0} = {
51 0.03600000 1.00000000
52 })
53 ]
54%
55% BASIS SET: (5s) -> [3s]
56 helium: "6-311++G(2d,2p)": [
57 (type: [am = s]
58 {exp coef:0} = {
59 98.124300000 0.02874520
60 14.768900000 0.20806100
61 3.318830000 0.83763500
62 })
63 (type: [am = s]
64 {exp coef:0} = {
65 0.874047000 1.00000000
66 })
67 (type: [am = s]
68 {exp coef:0} = {
69 0.244564000 1.00000000
70 })
71% AUGMENTING FUNCTIONS: (2p)
72 (type: [am = p]
73 {exp coef:0} = {
74 1.50000000 1.00000000
75 })
76 (type: [am = p]
77 {exp coef:0} = {
78 0.37500000 1.00000000
79 })
80 ]
81%
82% BASIS SET: (11s,5p) -> [4s,3p]
83 lithium: "6-311++G(2d,2p)": [
84 (type: [am = s]
85 {exp coef:0} = {
86 900.460000000 0.00228704
87 134.433000000 0.01763500
88 30.436500000 0.08734340
89 8.626390000 0.28097700
90 2.483320000 0.65874100
91 0.303179000 0.11871200
92 })
93 (type: [am = p am = s]
94 {exp coef:1 coef:0} = {
95 4.868900000 0.09332930 0.03276610
96 0.856924000 0.94304500 0.15979200
97 0.243227000 -0.00279827 0.88566700
98 })
99 (type: [am = p am = s]
100 {exp coef:1 coef:0} = {
101 0.063507000 1.00000000 1.00000000
102 })
103 (type: [am = p am = s]
104 {exp coef:1 coef:0} = {
105 0.024368300 1.00000000 1.00000000
106 })
107% AUGMENTING FUNCTIONS: (2d)
108 (type: [(am = d puream = 1)]
109 {exp coef:0} = {
110 0.40000000 1.00000000
111 })
112 (type: [(am = d puream = 1)]
113 {exp coef:0} = {
114 0.10000000 1.00000000
115 })
116% AUGMENTING FUNCTIONS: (Diffuse sp)
117 (type: [am = p am = s]
118 {exp coef:1 coef:0} = {
119 0.00740000 1.00000000 1.00000000
120 })
121 ]
122%
123% BASIS SET: (11s,5p) -> [4s,3p]
124 beryllium: "6-311++G(2d,2p)": [
125 (type: [am = s]
126 {exp coef:0} = {
127 1682.800000000 0.00228574
128 251.715000000 0.01759380
129 57.411600000 0.08633150
130 16.517100000 0.28183500
131 4.853640000 0.64059400
132 0.626863000 0.14446700
133 })
134 (type: [am = p am = s]
135 {exp coef:1 coef:0} = {
136 8.309380000 0.10862100 0.03613440
137 1.740750000 0.92730100 0.21695800
138 0.485816000 -0.00297169 0.84183900
139 })
140 (type: [am = p am = s]
141 {exp coef:1 coef:0} = {
142 0.163613000 1.00000000 1.00000000
143 })
144 (type: [am = p am = s]
145 {exp coef:1 coef:0} = {
146 0.056728500 1.00000000 1.00000000
147 })
148% AUGMENTING FUNCTIONS: (2d)
149 (type: [(am = d puream = 1)]
150 {exp coef:0} = {
151 0.51000000 1.00000000
152 })
153 (type: [(am = d puream = 1)]
154 {exp coef:0} = {
155 0.12750000 1.00000000
156 })
157% AUGMENTING FUNCTIONS: (Diffuse sp)
158 (type: [am = p am = s]
159 {exp coef:1 coef:0} = {
160 0.02070000 1.00000000 1.00000000
161 })
162 ]
163%
164% BASIS SET: (11s,5p) -> [4s,3p]
165 boron: "6-311++G(2d,2p)": [
166 (type: [am = s]
167 {exp coef:0} = {
168 2858.890000000 0.00215375
169 428.140000000 0.01658230
170 97.528200000 0.08218700
171 27.969300000 0.27661800
172 8.215770000 0.62931600
173 1.112780000 0.17377000
174 })
175 (type: [am = p am = s]
176 {exp coef:1 coef:0} = {
177 13.241500000 0.11744300 0.04181000
178 3.001660000 0.91800200 0.23657500
179 0.912856000 -0.00265105 0.81621400
180 })
181 (type: [am = p am = s]
182 {exp coef:1 coef:0} = {
183 0.315454000 1.00000000 1.00000000
184 })
185 (type: [am = p am = s]
186 {exp coef:1 coef:0} = {
187 0.098856300 1.00000000 1.00000000
188 })
189% AUGMENTING FUNCTIONS: (2d)
190 (type: [(am = d puream = 1)]
191 {exp coef:0} = {
192 0.80200000 1.00000000
193 })
194 (type: [(am = d puream = 1)]
195 {exp coef:0} = {
196 0.20050000 1.00000000
197 })
198% AUGMENTING FUNCTIONS: (Diffuse sp)
199 (type: [am = p am = s]
200 {exp coef:1 coef:0} = {
201 0.03150000 1.00000000 1.00000000
202 })
203 ]
204%
205% BASIS SET: (11s,5p) -> [4s,3p]
206 carbon: "6-311++G(2d,2p)": [
207 (type: [am = s]
208 {exp coef:0} = {
209 4563.240000000 0.00196665
210 682.024000000 0.01523060
211 154.973000000 0.07612690
212 44.455300000 0.26080100
213 13.029000000 0.61646200
214 1.827730000 0.22100600
215 })
216 (type: [am = p am = s]
217 {exp coef:1 coef:0} = {
218 20.964200000 0.11466000 0.04024870
219 4.803310000 0.91999900 0.23759400
220 1.459330000 -0.00303068 0.81585400
221 })
222 (type: [am = p am = s]
223 {exp coef:1 coef:0} = {
224 0.483456000 1.00000000 1.00000000
225 })
226 (type: [am = p am = s]
227 {exp coef:1 coef:0} = {
228 0.145585000 1.00000000 1.00000000
229 })
230% AUGMENTING FUNCTIONS: (2d)
231 (type: [(am = d puream = 1)]
232 {exp coef:0} = {
233 1.25200000 1.00000000
234 })
235 (type: [(am = d puream = 1)]
236 {exp coef:0} = {
237 0.31300000 1.00000000
238 })
239% AUGMENTING FUNCTIONS: (Diffuse sp)
240 (type: [am = p am = s]
241 {exp coef:1 coef:0} = {
242 0.04380000 1.00000000 1.00000000
243 })
244 ]
245%
246% BASIS SET: (11s,5p) -> [4s,3p]
247 nitrogen: "6-311++G(2d,2p)": [
248 (type: [am = s]
249 {exp coef:0} = {
250 6293.480000000 0.00196979
251 949.044000000 0.01496130
252 218.776000000 0.07350060
253 63.691600000 0.24893700
254 18.828200000 0.60246000
255 2.720230000 0.25620200
256 })
257 (type: [am = p am = s]
258 {exp coef:1 coef:0} = {
259 30.633100000 0.11190600 0.03831190
260 7.026140000 0.92166600 0.23740300
261 2.112050000 -0.00256919 0.81759200
262 })
263 (type: [am = p am = s]
264 {exp coef:1 coef:0} = {
265 0.684009000 1.00000000 1.00000000
266 })
267 (type: [am = p am = s]
268 {exp coef:1 coef:0} = {
269 0.200878000 1.00000000 1.00000000
270 })
271% AUGMENTING FUNCTIONS: (2d)
272 (type: [(am = d puream = 1)]
273 {exp coef:0} = {
274 1.82600000 1.00000000
275 })
276 (type: [(am = d puream = 1)]
277 {exp coef:0} = {
278 0.45650000 1.00000000
279 })
280% AUGMENTING FUNCTIONS: (Diffuse sp)
281 (type: [am = p am = s]
282 {exp coef:1 coef:0} = {
283 0.06390000 1.00000000 1.00000000
284 })
285 ]
286%
287% BASIS SET: (11s,5p) -> [4s,3p]
288 oxygen: "6-311++G(2d,2p)": [
289 (type: [am = s]
290 {exp coef:0} = {
291 8588.500000000 0.00189515
292 1297.230000000 0.01438590
293 299.296000000 0.07073200
294 87.377100000 0.24000100
295 25.678900000 0.59479700
296 3.740040000 0.28080200
297 })
298 (type: [am = p am = s]
299 {exp coef:1 coef:0} = {
300 42.117500000 0.11388900 0.03651140
301 9.628370000 0.92081100 0.23715300
302 2.853320000 -0.00327447 0.81970200
303 })
304 (type: [am = p am = s]
305 {exp coef:1 coef:0} = {
306 0.905661000 1.00000000 1.00000000
307 })
308 (type: [am = p am = s]
309 {exp coef:1 coef:0} = {
310 0.255611000 1.00000000 1.00000000
311 })
312% AUGMENTING FUNCTIONS: (2d)
313 (type: [(am = d puream = 1)]
314 {exp coef:0} = {
315 2.58400000 1.00000000
316 })
317 (type: [(am = d puream = 1)]
318 {exp coef:0} = {
319 0.64600000 1.00000000
320 })
321% AUGMENTING FUNCTIONS: (Diffuse sp)
322 (type: [am = p am = s]
323 {exp coef:1 coef:0} = {
324 0.08450000 1.00000000 1.00000000
325 })
326 ]
327%
328% BASIS SET: (11s,5p) -> [4s,3p]
329 fluorine: "6-311++G(2d,2p)": [
330 (type: [am = s]
331 {exp coef:0} = {
332 11427.100000000 0.00180093
333 1722.350000000 0.01374190
334 395.746000000 0.06813340
335 115.139000000 0.23332500
336 33.602600000 0.58908600
337 4.919010000 0.29950500
338 })
339 (type: [am = p am = s]
340 {exp coef:1 coef:0} = {
341 55.444100000 0.11453600 0.03546090
342 12.632300000 0.92051200 0.23745100
343 3.717560000 -0.00337804 0.82045800
344 })
345 (type: [am = p am = s]
346 {exp coef:1 coef:0} = {
347 1.165450000 1.00000000 1.00000000
348 })
349 (type: [am = p am = s]
350 {exp coef:1 coef:0} = {
351 0.321892000 1.00000000 1.00000000
352 })
353% AUGMENTING FUNCTIONS: (2d)
354 (type: [(am = d puream = 1)]
355 {exp coef:0} = {
356 2.39600000 1.00000000
357 })
358 (type: [(am = d puream = 1)]
359 {exp coef:0} = {
360 0.87500000 1.00000000
361 })
362% AUGMENTING FUNCTIONS: (Diffuse sp)
363 (type: [am = p am = s]
364 {exp coef:1 coef:0} = {
365 0.10760000 1.00000000 1.00000000
366 })
367 ]
368%
369% BASIS SET: (11s,5p) -> [4s,3p]
370 neon: "6-311++G(2d,2p)": [
371 (type: [am = s]
372 {exp coef:0} = {
373 13995.700000000 0.00183276
374 2117.100000000 0.01388270
375 490.425000000 0.06806870
376 143.833000000 0.23132800
377 41.926500000 0.58589000
378 6.156840000 0.30588300
379 })
380 (type: [am = p am = s]
381 {exp coef:1 coef:0} = {
382 69.121100000 0.11914900 0.03565740
383 15.835000000 0.91737500 0.23947700
384 4.673260000 -0.00405839 0.81846100
385 })
386 (type: [am = p am = s]
387 {exp coef:1 coef:0} = {
388 1.457560000 1.00000000 1.00000000
389 })
390 (type: [am = p am = s]
391 {exp coef:1 coef:0} = {
392 0.397057000 1.00000000 1.00000000
393 })
394% AUGMENTING FUNCTIONS: (2d)
395 (type: [(am = d puream = 1)]
396 {exp coef:0} = {
397 4.60800000 1.00000000
398 })
399 (type: [(am = d puream = 1)]
400 {exp coef:0} = {
401 1.15200000 1.00000000
402 })
403% AUGMENTING FUNCTIONS: (Diffuse sp)
404 (type: [am = p am = s]
405 {exp coef:1 coef:0} = {
406 0.13000000 1.00000000 1.00000000
407 })
408 ]
409%
410% BASIS SET: (12s,9p) -> [6s,5p]
411 sodium: "6-311++G(2d,2p)": [
412 (type: [am = s]
413 {exp coef:0} = {
414 36166.400000000 0.00103200
415 5372.580000000 0.00807100
416 1213.210000000 0.04212900
417 339.623000000 0.16978900
418 109.553000000 0.51462100
419 38.777300000 0.37981700
420 })
421 (type: [am = s]
422 {exp coef:0} = {
423 38.777300000 0.37476200
424 14.575900000 0.57576900
425 5.269930000 0.11293300
426 })
427 (type: [am = s]
428 {exp coef:0} = {
429 1.827770000 1.00000000
430 })
431 (type: [am = s]
432 {exp coef:0} = {
433 0.619948000 1.00000000
434 })
435 (type: [am = s]
436 {exp coef:0} = {
437 0.057240000 1.00000000
438 })
439 (type: [am = s]
440 {exp coef:0} = {
441 0.024048000 1.00000000
442 })
443 (type: [am = p]
444 {exp coef:0} = {
445 144.645000000 0.01148500
446 33.907400000 0.08238300
447 10.628500000 0.31965800
448 3.823890000 0.70129500
449 })
450 (type: [am = p]
451 {exp coef:0} = {
452 1.444290000 0.63850600
453 0.552621000 0.42536500
454 })
455 (type: [am = p]
456 {exp coef:0} = {
457 0.188720000 1.00000000
458 })
459 (type: [am = p]
460 {exp coef:0} = {
461 0.046501000 1.00000000
462 })
463 (type: [am = p]
464 {exp coef:0} = {
465 0.016285000 1.00000000
466 })
467% AUGMENTING FUNCTIONS: (1d)
468 (type: [(am = d puream = 1)]
469 {exp coef:0} = {
470 0.35000000 1.00000000
471 })
472 (type: [(am = d puream = 1)]
473 {exp coef:0} = {
474 0.08750000 1.00000000
475 })
476% AUGMENTING FUNCTIONS: (Diffuse sp)
477 (type: [am = p am = s]
478 {exp coef:1 coef:0} = {
479 0.00760000 1.00000000 1.00000000
480 })
481 ]
482%
483% BASIS SET: (12s,9p) -> [6s,5p]
484 magnesium: "6-311++G(2d,2p)": [
485 (type: [am = s]
486 {exp coef:0} = {
487 43866.500000000 0.00091800
488 6605.370000000 0.00704700
489 1513.260000000 0.03594100
490 432.317000000 0.14146100
491 142.149000000 0.42676400
492 51.398300000 0.49797500
493 })
494 (type: [am = s]
495 {exp coef:0} = {
496 51.398300000 0.25135500
497 19.919600000 0.61867100
498 8.024740000 0.18841700
499 })
500 (type: [am = s]
501 {exp coef:0} = {
502 2.508170000 1.00000000
503 })
504 (type: [am = s]
505 {exp coef:0} = {
506 0.871531000 1.00000000
507 })
508 (type: [am = s]
509 {exp coef:0} = {
510 0.108188000 1.00000000
511 })
512 (type: [am = s]
513 {exp coef:0} = {
514 0.040130000 1.00000000
515 })
516 (type: [am = p]
517 {exp coef:0} = {
518 193.854000000 0.01018800
519 45.442000000 0.07536000
520 14.186400000 0.30741900
521 5.057510000 0.71757500
522 })
523 (type: [am = p]
524 {exp coef:0} = {
525 1.888610000 0.66733900
526 0.722652000 0.39464900
527 })
528 (type: [am = p]
529 {exp coef:0} = {
530 0.236417000 1.00000000
531 })
532 (type: [am = p]
533 {exp coef:0} = {
534 0.093358000 1.00000000
535 })
536 (type: [am = p]
537 {exp coef:0} = {
538 0.034809000 1.00000000
539 })
540% AUGMENTING FUNCTIONS: (1d)
541 (type: [(am = d puream = 1)]
542 {exp coef:0} = {
543 0.35000000 1.00000000
544 })
545 (type: [(am = d puream = 1)]
546 {exp coef:0} = {
547 0.08750000 1.00000000
548 })
549% AUGMENTING FUNCTIONS: (Diffuse sp)
550 (type: [am = p am = s]
551 {exp coef:1 coef:0} = {
552 0.01460000 1.00000000 1.00000000
553 })
554 ]
555%
556% BASIS SET: (12s,9p) -> [6s,5p]
557 aluminum: "6-311++G(2d,2p)": [
558 (type: [am = s]
559 {exp coef:0} = {
560 54866.489000000 0.00083900
561 8211.766500000 0.00652700
562 1866.176100000 0.03366600
563 531.129340000 0.13290200
564 175.117970000 0.40126600
565 64.005500000 0.53133800
566 })
567 (type: [am = s]
568 {exp coef:0} = {
569 64.005500000 0.20230500
570 25.292507000 0.62479000
571 10.534910000 0.22743900
572 })
573 (type: [am = s]
574 {exp coef:0} = {
575 3.206711000 1.00000000
576 })
577 (type: [am = s]
578 {exp coef:0} = {
579 1.152555000 1.00000000
580 })
581 (type: [am = s]
582 {exp coef:0} = {
583 0.176678000 1.00000000
584 })
585 (type: [am = s]
586 {exp coef:0} = {
587 0.065237000 1.00000000
588 })
589 (type: [am = p]
590 {exp coef:0} = {
591 259.283620000 0.00944800
592 61.076870000 0.07097400
593 19.303237000 0.29563600
594 7.010882000 0.72821900
595 })
596 (type: [am = p]
597 {exp coef:0} = {
598 2.673865000 0.64446700
599 1.036596000 0.41741300
600 })
601 (type: [am = p]
602 {exp coef:0} = {
603 0.316819000 1.00000000
604 })
605 (type: [am = p]
606 {exp coef:0} = {
607 0.114257000 1.00000000
608 })
609 (type: [am = p]
610 {exp coef:0} = {
611 0.041397000 1.00000000
612 })
613% AUGMENTING FUNCTIONS: (1d)
614 (type: [(am = d puream = 1)]
615 {exp coef:0} = {
616 0.65000000 1.00000000
617 })
618 (type: [(am = d puream = 1)]
619 {exp coef:0} = {
620 0.16250000 1.00000000
621 })
622% AUGMENTING FUNCTIONS: (Diffuse sp)
623 (type: [am = p am = s]
624 {exp coef:1 coef:0} = {
625 0.03180000 1.00000000 1.00000000
626 })
627 ]
628%
629% BASIS SET: (12s,9p) -> [6s,5p]
630 silicon: "6-311++G(2d,2p)": [
631 (type: [am = s]
632 {exp coef:0} = {
633 69379.230000000 0.00075700
634 10354.940000000 0.00593200
635 2333.879600000 0.03108800
636 657.142950000 0.12496700
637 214.301130000 0.38689700
638 77.629168000 0.55488800
639 })
640 (type: [am = s]
641 {exp coef:0} = {
642 77.629168000 0.17788100
643 30.630807000 0.62776500
644 12.801295000 0.24762300
645 })
646 (type: [am = s]
647 {exp coef:0} = {
648 3.926866000 1.00000000
649 })
650 (type: [am = s]
651 {exp coef:0} = {
652 1.452343000 1.00000000
653 })
654 (type: [am = s]
655 {exp coef:0} = {
656 0.256234000 1.00000000
657 })
658 (type: [am = s]
659 {exp coef:0} = {
660 0.094279000 1.00000000
661 })
662 (type: [am = p]
663 {exp coef:0} = {
664 335.483190000 0.00886600
665 78.900366000 0.06829900
666 24.988150000 0.29095800
667 9.219711000 0.73211700
668 })
669 (type: [am = p]
670 {exp coef:0} = {
671 3.621140000 0.61987900
672 1.451310000 0.43914800
673 })
674 (type: [am = p]
675 {exp coef:0} = {
676 0.504977000 1.00000000
677 })
678 (type: [am = p]
679 {exp coef:0} = {
680 0.186317000 1.00000000
681 })
682 (type: [am = p]
683 {exp coef:0} = {
684 0.065432000 1.00000000
685 })
686% AUGMENTING FUNCTIONS: (1d)
687 (type: [(am = d puream = 1)]
688 {exp coef:0} = {
689 0.90000000 1.00000000
690 })
691 (type: [(am = d puream = 1)]
692 {exp coef:0} = {
693 0.22500000 1.00000000
694 })
695% AUGMENTING FUNCTIONS: (Diffuse sp)
696 (type: [am = p am = s]
697 {exp coef:1 coef:0} = {
698 0.03310000 1.00000000 1.00000000
699 })
700 ]
701%
702% BASIS SET: (12s,9p) -> [6s,5p]
703 phosphorus: "6-311++G(2d,2p)": [
704 (type: [am = s]
705 {exp coef:0} = {
706 77492.400000000 0.00078100
707 11605.800000000 0.00606800
708 2645.960000000 0.03116000
709 754.976000000 0.12343100
710 248.755000000 0.37820900
711 91.156500000 0.56326200
712 })
713 (type: [am = s]
714 {exp coef:0} = {
715 91.156500000 0.16025500
716 36.225700000 0.62764700
717 15.211300000 0.26384900
718 })
719 (type: [am = s]
720 {exp coef:0} = {
721 4.794170000 1.00000000
722 })
723 (type: [am = s]
724 {exp coef:0} = {
725 1.807930000 1.00000000
726 })
727 (type: [am = s]
728 {exp coef:0} = {
729 0.356816000 1.00000000
730 })
731 (type: [am = s]
732 {exp coef:0} = {
733 0.114783000 1.00000000
734 })
735 (type: [am = p]
736 {exp coef:0} = {
737 384.843000000 0.00920600
738 90.552100000 0.06987400
739 29.133900000 0.29247000
740 10.886200000 0.72810300
741 })
742 (type: [am = p]
743 {exp coef:0} = {
744 4.352590000 0.62834900
745 1.777060000 0.42804400
746 })
747 (type: [am = p]
748 {exp coef:0} = {
749 0.697005000 1.00000000
750 })
751 (type: [am = p]
752 {exp coef:0} = {
753 0.253532000 1.00000000
754 })
755 (type: [am = p]
756 {exp coef:0} = {
757 0.068493000 1.00000000
758 })
759% AUGMENTING FUNCTIONS: (1d)
760 (type: [(am = d puream = 1)]
761 {exp coef:0} = {
762 1.10000000 1.00000000
763 })
764 (type: [(am = d puream = 1)]
765 {exp coef:0} = {
766 0.27500000 1.00000000
767 })
768% AUGMENTING FUNCTIONS: (Diffuse sp)
769 (type: [am = p am = s]
770 {exp coef:1 coef:0} = {
771 0.03480000 1.00000000 1.00000000
772 })
773 ]
774%
775% BASIS SET: (12s,9p) -> [6s,5p]
776 sulfur: "6-311++G(2d,2p)": [
777 (type: [am = s]
778 {exp coef:0} = {
779 93413.400000000 0.00074300
780 13961.700000000 0.00579300
781 3169.910000000 0.02995400
782 902.456000000 0.11902800
783 297.158000000 0.36843200
784 108.702000000 0.57729900
785 })
786 (type: [am = s]
787 {exp coef:0} = {
788 108.702000000 0.14318600
789 43.155300000 0.62446500
790 18.107900000 0.28336600
791 })
792 (type: [am = s]
793 {exp coef:0} = {
794 5.560090000 1.00000000
795 })
796 (type: [am = s]
797 {exp coef:0} = {
798 2.131830000 1.00000000
799 })
800 (type: [am = s]
801 {exp coef:0} = {
802 0.420403000 1.00000000
803 })
804 (type: [am = s]
805 {exp coef:0} = {
806 0.136045000 1.00000000
807 })
808 (type: [am = p]
809 {exp coef:0} = {
810 495.040000000 0.00830900
811 117.221000000 0.06402400
812 37.774900000 0.27761400
813 14.058400000 0.74507600
814 })
815 (type: [am = p]
816 {exp coef:0} = {
817 5.565740000 0.61371200
818 2.262970000 0.44381800
819 })
820 (type: [am = p]
821 {exp coef:0} = {
822 0.807994000 1.00000000
823 })
824 (type: [am = p]
825 {exp coef:0} = {
826 0.277460000 1.00000000
827 })
828 (type: [am = p]
829 {exp coef:0} = {
830 0.077141000 1.00000000
831 })
832% AUGMENTING FUNCTIONS: (1d)
833 (type: [(am = d puream = 1)]
834 {exp coef:0} = {
835 1.30000000 1.00000000
836 })
837 (type: [(am = d puream = 1)]
838 {exp coef:0} = {
839 0.32500000 1.00000000
840 })
841% AUGMENTING FUNCTIONS: (Diffuse sp)
842 (type: [am = p am = s]
843 {exp coef:1 coef:0} = {
844 0.04050000 1.00000000 1.00000000
845 })
846 ]
847%
848% BASIS SET: (12s,9p) -> [6s,5p]
849 chlorine: "6-311++G(2d,2p)": [
850 (type: [am = s]
851 {exp coef:0} = {
852 105819.000000000 0.00073800
853 15872.000000000 0.00571800
854 3619.650000000 0.02949500
855 1030.800000000 0.11728600
856 339.908000000 0.36294900
857 124.538000000 0.58414900
858 })
859 (type: [am = s]
860 {exp coef:0} = {
861 124.538000000 0.13417700
862 49.513500000 0.62425000
863 20.805600000 0.29175600
864 })
865 (type: [am = s]
866 {exp coef:0} = {
867 6.583460000 1.00000000
868 })
869 (type: [am = s]
870 {exp coef:0} = {
871 2.564680000 1.00000000
872 })
873 (type: [am = s]
874 {exp coef:0} = {
875 0.559763000 1.00000000
876 })
877 (type: [am = s]
878 {exp coef:0} = {
879 0.183273000 1.00000000
880 })
881 (type: [am = p]
882 {exp coef:0} = {
883 589.776000000 0.00239100
884 139.849000000 0.01850400
885 45.141300000 0.08137700
886 16.873300000 0.22155200
887 6.741100000 0.77256900
888 })
889 (type: [am = p]
890 {exp coef:0} = {
891 6.741100000 -1.57224400
892 2.771520000 0.99238900
893 })
894 (type: [am = p]
895 {exp coef:0} = {
896 1.023870000 1.00000000
897 })
898 (type: [am = p]
899 {exp coef:0} = {
900 0.381368000 1.00000000
901 })
902 (type: [am = p]
903 {exp coef:0} = {
904 0.109437000 1.00000000
905 })
906% AUGMENTING FUNCTIONS: (1d)
907 (type: [(am = d puream = 1)]
908 {exp coef:0} = {
909 1.50000000 1.00000000
910 })
911 (type: [(am = d puream = 1)]
912 {exp coef:0} = {
913 0.37500000 1.00000000
914 })
915% AUGMENTING FUNCTIONS: (Diffuse sp)
916 (type: [am = p am = s]
917 {exp coef:1 coef:0} = {
918 0.04830000 1.00000000 1.00000000
919 })
920 ]
921%
922% BASIS SET: (12s,9p) -> [6s,5p]
923 argon: "6-311++G(2d,2p)": [
924 (type: [am = s]
925 {exp coef:0} = {
926 118022.380000000 0.00074700
927 17683.541000000 0.00579000
928 4027.765700000 0.02991900
929 1145.397700000 0.11920600
930 377.163750000 0.36902800
931 138.159690000 0.57645900
932 })
933 (type: [am = s]
934 {exp coef:0} = {
935 138.159690000 0.14392700
936 54.989117000 0.62293800
937 23.170667000 0.28396400
938 })
939 (type: [am = s]
940 {exp coef:0} = {
941 7.377860000 1.00000000
942 })
943 (type: [am = s]
944 {exp coef:0} = {
945 2.923688000 1.00000000
946 })
947 (type: [am = s]
948 {exp coef:0} = {
949 0.650405000 1.00000000
950 })
951 (type: [am = s]
952 {exp coef:0} = {
953 0.232825000 1.00000000
954 })
955 (type: [am = p]
956 {exp coef:0} = {
957 663.062010000 0.00308200
958 157.092810000 0.02416500
959 50.231100000 0.10822300
960 18.635345000 0.29419200
961 7.446537000 0.68786200
962 })
963 (type: [am = p]
964 {exp coef:0} = {
965 7.446537000 -0.12144820
966 3.095698000 0.16323700
967 })
968 (type: [am = p]
969 {exp coef:0} = {
970 1.106463000 1.00000000
971 })
972 (type: [am = p]
973 {exp coef:0} = {
974 0.415601000 1.00000000
975 })
976 (type: [am = p]
977 {exp coef:0} = {
978 0.145449000 1.00000000
979 })
980% AUGMENTING FUNCTIONS: (1d)
981 (type: [(am = d puream = 1)]
982 {exp coef:0} = {
983 1.70000000 1.00000000
984 })
985 (type: [(am = d puream = 1)]
986 {exp coef:0} = {
987 0.42500000 1.00000000
988 })
989% AUGMENTING FUNCTIONS: (Diffuse sp)
990 (type: [am = p am = s]
991 {exp coef:1 coef:0} = {
992 0.06000000 1.00000000 1.00000000
993 })
994 ]
995%
996% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
997 potassium: "6-311++G(2d,2p)": [
998 (type: [am = s]
999 {exp coef:0} = {
1000 182594.000000000 0.00022775
1001 27369.000000000 0.00176640
1002 6229.170000000 0.00919497
1003 1764.580000000 0.03745510
1004 577.051000000 0.12204500
1005 210.249000000 0.29899000
1006 })
1007 (type: [am = s]
1008 {exp coef:0} = {
1009 82.617800000 0.40514700
1010 33.233200000 0.29253200
1011 })
1012 (type: [am = s]
1013 {exp coef:0} = {
1014 8.106490000 1.00000000
1015 })
1016 (type: [am = s]
1017 {exp coef:0} = {
1018 3.334030000 1.00000000
1019 })
1020 (type: [am = s]
1021 {exp coef:0} = {
1022 0.845544000 1.00000000
1023 })
1024 (type: [am = s]
1025 {exp coef:0} = {
1026 0.328216000 1.00000000
1027 })
1028 (type: [am = s]
1029 {exp coef:0} = {
1030 0.036403500 1.00000000
1031 })
1032 (type: [am = s]
1033 {exp coef:0} = {
1034 0.017646300 1.00000000
1035 })
1036 (type: [am = p]
1037 {exp coef:0} = {
1038 891.054000000 0.00218429
1039 211.016000000 0.01758910
1040 67.671400000 0.08177750
1041 })
1042 (type: [am = p]
1043 {exp coef:0} = {
1044 25.271500000 0.24565600
1045 10.139000000 0.43398400
1046 4.201860000 0.36237700
1047 })
1048 (type: [am = p]
1049 {exp coef:0} = {
1050 1.625070000 1.00000000
1051 })
1052 (type: [am = p]
1053 {exp coef:0} = {
1054 0.643770000 1.00000000
1055 })
1056 (type: [am = p]
1057 {exp coef:0} = {
1058 0.246130000 1.00000000
1059 })
1060 (type: [am = p]
1061 {exp coef:0} = {
1062 0.045440000 1.00000000
1063 })
1064 (type: [am = p]
1065 {exp coef:0} = {
1066 0.016160000 1.00000000
1067 })
1068 (type: [(am = d puream = 1)]
1069 {exp coef:0} = {
1070 13.370000000 0.03160160
1071 3.421000000 0.15687900
1072 1.063000000 0.39058200
1073 })
1074% AUGMENTING FUNCTIONS: (1d)
1075 (type: [(am = d puream = 1)]
1076 {exp coef:0} = {
1077 0.45800000 1.00000000
1078 })
1079 (type: [(am = d puream = 1)]
1080 {exp coef:0} = {
1081 0.11450000 1.00000000
1082 })
1083% AUGMENTING FUNCTIONS: (Diffuse sp)
1084 (type: [am = p am = s]
1085 {exp coef:1 coef:0} = {
1086 0.00470000 1.00000000 1.00000000
1087 })
1088 ]
1089%
1090% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
1091 calcium: "6-311++G(2d,2p)": [
1092 (type: [am = s]
1093 {exp coef:0} = {
1094 202699.000000000 0.00022296
1095 30382.500000000 0.00172932
1096 6915.080000000 0.00900226
1097 1959.020000000 0.03666990
1098 640.936000000 0.11941000
1099 233.977000000 0.29182500
1100 })
1101 (type: [am = s]
1102 {exp coef:0} = {
1103 92.289200000 0.40441500
1104 37.254500000 0.29631300
1105 })
1106 (type: [am = s]
1107 {exp coef:0} = {
1108 9.131980000 1.00000000
1109 })
1110 (type: [am = s]
1111 {exp coef:0} = {
1112 3.817790000 1.00000000
1113 })
1114 (type: [am = s]
1115 {exp coef:0} = {
1116 1.049350000 1.00000000
1117 })
1118 (type: [am = s]
1119 {exp coef:0} = {
1120 0.428660000 1.00000000
1121 })
1122 (type: [am = s]
1123 {exp coef:0} = {
1124 0.062822600 1.00000000
1125 })
1126 (type: [am = s]
1127 {exp coef:0} = {
1128 0.026016200 1.00000000
1129 })
1130 (type: [am = p]
1131 {exp coef:0} = {
1132 1019.760000000 0.00205986
1133 241.596000000 0.01665010
1134 77.637000000 0.07776460
1135 })
1136 (type: [am = p]
1137 {exp coef:0} = {
1138 29.115400000 0.24180600
1139 11.762600000 0.43257800
1140 4.922890000 0.36732500
1141 })
1142 (type: [am = p]
1143 {exp coef:0} = {
1144 1.906450000 1.00000000
1145 })
1146 (type: [am = p]
1147 {exp coef:0} = {
1148 0.736900000 1.00000000
1149 })
1150 (type: [am = p]
1151 {exp coef:0} = {
1152 0.276420000 1.00000000
1153 })
1154 (type: [am = p]
1155 {exp coef:0} = {
1156 0.060270000 1.00000000
1157 })
1158 (type: [am = p]
1159 {exp coef:0} = {
1160 0.017910000 1.00000000
1161 })
1162 (type: [(am = d puream = 1)]
1163 {exp coef:0} = {
1164 15.080000000 0.03689470
1165 3.926000000 0.17782000
1166 1.233000000 0.42551300
1167 })
1168% AUGMENTING FUNCTIONS: (1d)
1169 (type: [(am = d puream = 1)]
1170 {exp coef:0} = {
1171 0.52000000 1.00000000
1172 })
1173 (type: [(am = d puream = 1)]
1174 {exp coef:0} = {
1175 0.13000000 1.00000000
1176 })
1177% AUGMENTING FUNCTIONS: (Diffuse sp)
1178 (type: [am = p am = s]
1179 {exp coef:1 coef:0} = {
1180 0.00710000 1.00000000 1.00000000
1181 })
1182 ]
1183)
Note: See TracBrowser for help on using the repository browser.