source: ThirdParty/mpqc_open/lib/basis/6-31PPgSS.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: 19.8 KB
Line 
1%BASIS "6-31++G**" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5% H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
6%Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
7% Pople, J. Chem. Phys. 62, 2921 (1975).
8%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
9% D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
10%K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
11% 109, 1223 (1998)
12%**
13% Note: He and Ne are unpublished basis sets taken from the Gaussian
14% program
15%Elements Reference
16%-------- ----------
17%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
18% (1983).
19%Elements References
20%-------- ----------
21%H,Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
22%
23%Na - Ar : M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
24%
25% DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
26%K - Zn: V.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus
27% J. Chem. Phys. 109, 1223 (1998)
28% Note: He and Ne are unpublished basis sets taken from Gaussian.
29%
30%
31% BASIS SET: (4s) -> [2s]
32 hydrogen: "6-31++G**": [
33 (type: [am = s]
34 {exp coef:0} = {
35 18.731137000 0.03349460
36 2.825393700 0.23472695
37 0.640121700 0.81375733
38 })
39 (type: [am = s]
40 {exp coef:0} = {
41 0.161277800 1.00000000
42 })
43% AUGMENTING FUNCTIONS: (Diffuse s)
44 (type: [am = s]
45 {exp coef:0} = {
46 0.03600000 1.00000000
47 })
48% AUGMENTING FUNCTIONS: (1p)
49 (type: [am = p]
50 {exp coef:0} = {
51 1.10000000 1.00000000
52 })
53 ]
54%
55% BASIS SET: (4s) -> [2s]
56 helium: "6-31++G**": [
57 (type: [am = s]
58 {exp coef:0} = {
59 38.421634000 0.02376600
60 5.778030000 0.15467900
61 1.241774000 0.46963000
62 })
63 (type: [am = s]
64 {exp coef:0} = {
65 0.297964000 1.00000000
66 })
67 ]
68%
69% BASIS SET: (10s,4p) -> [3s,2p]
70 lithium: "6-31++G**": [
71 (type: [am = s]
72 {exp coef:0} = {
73 642.418920000 0.00214260
74 96.798515000 0.01620890
75 22.091121000 0.07731560
76 6.201070300 0.24578600
77 1.935117700 0.47018900
78 0.636735800 0.34547080
79 })
80 (type: [am = p am = s]
81 {exp coef:1 coef:0} = {
82 2.324918400 -0.03509170 0.00894150
83 0.632430600 -0.19123280 0.14100950
84 0.079053400 1.08398780 0.94536370
85 })
86 (type: [am = p am = s]
87 {exp coef:1 coef:0} = {
88 0.035962000 1.00000000 1.00000000
89 })
90% AUGMENTING FUNCTIONS: (Diffuse sp)
91 (type: [am = p am = s]
92 {exp coef:1 coef:0} = {
93 0.00740000 1.00000000 1.00000000
94 })
95% AUGMENTING FUNCTIONS: (1d)
96 (type: [am = d]
97 {exp coef:0} = {
98 0.20000000 1.00000000
99 })
100 ]
101%
102% BASIS SET: (10s,4p) -> [3s,2p]
103 beryllium: "6-31++G**": [
104 (type: [am = s]
105 {exp coef:0} = {
106 1264.585700000 0.00194480
107 189.936810000 0.01483510
108 43.159089000 0.07209060
109 12.098663000 0.23715420
110 3.806323200 0.46919870
111 1.272890300 0.35652020
112 })
113 (type: [am = p am = s]
114 {exp coef:1 coef:0} = {
115 3.196463100 -0.11264870 0.05598020
116 0.747813300 -0.22950640 0.26155060
117 0.219966300 1.18691670 0.79397230
118 })
119 (type: [am = p am = s]
120 {exp coef:1 coef:0} = {
121 0.082309900 1.00000000 1.00000000
122 })
123% AUGMENTING FUNCTIONS: (Diffuse sp)
124 (type: [am = p am = s]
125 {exp coef:1 coef:0} = {
126 0.02070000 1.00000000 1.00000000
127 })
128% AUGMENTING FUNCTIONS: (1d)
129 (type: [am = d]
130 {exp coef:0} = {
131 0.40000000 1.00000000
132 })
133 ]
134%
135% BASIS SET: (10s,4p) -> [3s,2p]
136 boron: "6-31++G**": [
137 (type: [am = s]
138 {exp coef:0} = {
139 2068.882300000 0.00186630
140 310.649570000 0.01425150
141 70.683033000 0.06955160
142 19.861080000 0.23257290
143 6.299304800 0.46707870
144 2.127027000 0.36343140
145 })
146 (type: [am = p am = s]
147 {exp coef:1 coef:0} = {
148 4.727971000 -0.13039380 0.07459760
149 1.190337700 -0.13078890 0.30784670
150 0.359411700 1.13094440 0.74345680
151 })
152 (type: [am = p am = s]
153 {exp coef:1 coef:0} = {
154 0.126751200 1.00000000 1.00000000
155 })
156% AUGMENTING FUNCTIONS: (Diffuse sp)
157 (type: [am = p am = s]
158 {exp coef:1 coef:0} = {
159 0.03150000 1.00000000 1.00000000
160 })
161% AUGMENTING FUNCTIONS: (1d)
162 (type: [am = d]
163 {exp coef:0} = {
164 0.60000000 1.00000000
165 })
166 ]
167%
168% BASIS SET: (10s,4p) -> [3s,2p]
169 carbon: "6-31++G**": [
170 (type: [am = s]
171 {exp coef:0} = {
172 3047.524900000 0.00183470
173 457.369510000 0.01403730
174 103.948690000 0.06884260
175 29.210155000 0.23218440
176 9.286663000 0.46794130
177 3.163927000 0.36231200
178 })
179 (type: [am = p am = s]
180 {exp coef:1 coef:0} = {
181 7.868272400 -0.11933240 0.06899910
182 1.881288500 -0.16085420 0.31642400
183 0.544249300 1.14345640 0.74430830
184 })
185 (type: [am = p am = s]
186 {exp coef:1 coef:0} = {
187 0.168714400 1.00000000 1.00000000
188 })
189% AUGMENTING FUNCTIONS: (Diffuse sp)
190 (type: [am = p am = s]
191 {exp coef:1 coef:0} = {
192 0.04380000 1.00000000 1.00000000
193 })
194 (type: [am = d]
195 {exp coef:0} = {
196 0.80000000 1.00000000
197 })
198 ]
199%
200% BASIS SET: (10s,4p) -> [3s,2p]
201 nitrogen: "6-31++G**": [
202 (type: [am = s]
203 {exp coef:0} = {
204 4173.511000000 0.00183480
205 627.457900000 0.01399500
206 142.902100000 0.06858700
207 40.234330000 0.23224100
208 12.820210000 0.46907000
209 4.390437000 0.36045500
210 })
211 (type: [am = p am = s]
212 {exp coef:1 coef:0} = {
213 11.626358000 -0.11496100 0.06758000
214 2.716280000 -0.16911800 0.32390700
215 0.772218000 1.14585200 0.74089500
216 })
217 (type: [am = p am = s]
218 {exp coef:1 coef:0} = {
219 0.212031300 1.00000000 1.00000000
220 })
221% AUGMENTING FUNCTIONS: (Diffuse sp)
222 (type: [am = p am = s]
223 {exp coef:1 coef:0} = {
224 0.06390000 1.00000000 1.00000000
225 })
226 (type: [am = d]
227 {exp coef:0} = {
228 0.80000000 1.00000000
229 })
230 ]
231%
232% BASIS SET: (10s,4p) -> [3s,2p]
233 oxygen: "6-31++G**": [
234 (type: [am = s]
235 {exp coef:0} = {
236 5484.671700000 0.00183110
237 825.234950000 0.01395010
238 188.046960000 0.06844510
239 52.964500000 0.23271430
240 16.897570000 0.47019300
241 5.799635300 0.35852090
242 })
243 (type: [am = p am = s]
244 {exp coef:1 coef:0} = {
245 15.539616000 -0.11077750 0.07087430
246 3.599933600 -0.14802630 0.33975280
247 1.013761800 1.13076700 0.72715860
248 })
249 (type: [am = p am = s]
250 {exp coef:1 coef:0} = {
251 0.270005800 1.00000000 1.00000000
252 })
253% AUGMENTING FUNCTIONS: (Diffuse sp)
254 (type: [am = p am = s]
255 {exp coef:1 coef:0} = {
256 0.08450000 1.00000000 1.00000000
257 })
258 (type: [am = d]
259 {exp coef:0} = {
260 0.80000000 1.00000000
261 })
262 ]
263%
264% BASIS SET: (10s,4p) -> [3s,2p]
265 fluorine: "6-31++G**": [
266 (type: [am = s]
267 {exp coef:0} = {
268 7001.713090000 0.00181962
269 1051.366090000 0.01391608
270 239.285690000 0.06840532
271 67.397445300 0.23318576
272 21.519957300 0.47126744
273 7.403101300 0.35661855
274 })
275 (type: [am = p am = s]
276 {exp coef:1 coef:0} = {
277 20.847952800 -0.10850698 0.07162872
278 4.808308340 -0.14645166 0.34591210
279 1.344069860 1.12868858 0.72246996
280 })
281 (type: [am = p am = s]
282 {exp coef:1 coef:0} = {
283 0.358151393 1.00000000 1.00000000
284 })
285% AUGMENTING FUNCTIONS: (Diffuse sp)
286 (type: [am = p am = s]
287 {exp coef:1 coef:0} = {
288 0.10760000 1.00000000 1.00000000
289 })
290 (type: [am = d]
291 {exp coef:0} = {
292 0.80000000 1.00000000
293 })
294 ]
295%
296% BASIS SET: (10s,4p) -> [3s,2p]
297 neon: "6-31++G**": [
298 (type: [am = s]
299 {exp coef:0} = {
300 8425.851530000 0.00188435
301 1268.519400000 0.01433690
302 289.621414000 0.07010962
303 81.859004000 0.23737327
304 26.251507900 0.47300713
305 9.094720510 0.34840124
306 })
307 (type: [am = p am = s]
308 {exp coef:1 coef:0} = {
309 26.532131000 -0.10711829 0.07190959
310 6.101755010 -0.14616382 0.34951337
311 1.696271530 1.12777350 0.71994051
312 })
313 (type: [am = p am = s]
314 {exp coef:1 coef:0} = {
315 0.445818700 1.00000000 1.00000000
316 })
317% AUGMENTING FUNCTIONS: (Diffuse sp)
318 (type: [am = p am = s]
319 {exp coef:1 coef:0} = {
320 0.13000000 1.00000000 1.00000000
321 })
322% AUGMENTING FUNCTIONS: (1d)
323 (type: [am = d]
324 {exp coef:0} = {
325 0.80000000 1.00000000
326 })
327 ]
328%
329% BASIS SET: (16s,10p) -> [4s,3p]
330 sodium: "6-31++G**": [
331 (type: [am = s]
332 {exp coef:0} = {
333 9993.200000000 0.00193770
334 1499.890000000 0.01480700
335 341.951000000 0.07270600
336 94.679700000 0.25262900
337 29.734500000 0.49324200
338 10.006300000 0.31316900
339 })
340 (type: [am = p am = s]
341 {exp coef:1 coef:0} = {
342 150.963000000 -0.00354210 0.00500170
343 35.587800000 -0.04395900 0.03551100
344 11.168300000 -0.10975210 0.14282500
345 3.902010000 0.18739800 0.33862000
346 1.381770000 0.64669900 0.45157900
347 0.466382000 0.30605800 0.27327100
348 })
349 (type: [am = p am = s]
350 {exp coef:1 coef:0} = {
351 0.497966000 -0.24850300 -0.02302300
352 0.084353000 -0.13170400 0.95035900
353 0.066635000 1.23352000 0.05985800
354 })
355 (type: [am = p am = s]
356 {exp coef:1 coef:0} = {
357 0.025954400 1.00000000 1.00000000
358 })
359% AUGMENTING FUNCTIONS: (Diffuse sp)
360 (type: [am = p am = s]
361 {exp coef:1 coef:0} = {
362 0.00760000 1.00000000 1.00000000
363 })
364% AUGMENTING FUNCTIONS: (1d)
365 (type: [am = d]
366 {exp coef:0} = {
367 0.17500000 1.00000000
368 })
369 ]
370%
371% BASIS SET: (16s,10p) -> [4s,3p]
372 magnesium: "6-31++G**": [
373 (type: [am = s]
374 {exp coef:0} = {
375 11722.800000000 0.00197780
376 1759.930000000 0.01511400
377 400.846000000 0.07391100
378 112.807000000 0.24919100
379 35.999700000 0.48792800
380 12.182800000 0.31966200
381 })
382 (type: [am = p am = s]
383 {exp coef:1 coef:0} = {
384 189.180000000 -0.00323720 0.00492810
385 45.211900000 -0.04100800 0.03498900
386 14.356300000 -0.11260000 0.14072500
387 5.138860000 0.14863300 0.33364200
388 1.906520000 0.61649700 0.44494000
389 0.705887000 0.36482900 0.26925400
390 })
391 (type: [am = p am = s]
392 {exp coef:1 coef:0} = {
393 0.929340000 -0.21229000 -0.02241900
394 0.269035000 -0.10798500 0.19227000
395 0.117379000 1.17584000 0.84618100
396 })
397 (type: [am = p am = s]
398 {exp coef:1 coef:0} = {
399 0.042106100 1.00000000 1.00000000
400 })
401% AUGMENTING FUNCTIONS: (Diffuse sp)
402 (type: [am = p am = s]
403 {exp coef:1 coef:0} = {
404 0.01460000 1.00000000 1.00000000
405 })
406% AUGMENTING FUNCTIONS: (1d)
407 (type: [am = d]
408 {exp coef:0} = {
409 0.17500000 1.00000000
410 })
411 ]
412%
413% BASIS SET: (16s,10p) -> [4s,3p]
414 aluminum: "6-31++G**": [
415 (type: [am = s]
416 {exp coef:0} = {
417 13983.100000000 0.00194267
418 2098.750000000 0.01485990
419 477.705000000 0.07284940
420 134.360000000 0.24683000
421 42.870900000 0.48725800
422 14.518900000 0.32349600
423 })
424 (type: [am = p am = s]
425 {exp coef:1 coef:0} = {
426 239.668000000 -0.00292619 0.00460285
427 57.441900000 -0.03740800 0.03319900
428 18.285900000 -0.11448700 0.13628200
429 6.599140000 0.11563500 0.33047600
430 2.490490000 0.61259500 0.44914600
431 0.944540000 0.39379900 0.26570400
432 })
433 (type: [am = p am = s]
434 {exp coef:1 coef:0} = {
435 1.277900000 -0.22760600 -0.01751300
436 0.397590000 0.00144583 0.24453300
437 0.160095000 1.09279000 0.80493400
438 })
439 (type: [am = p am = s]
440 {exp coef:1 coef:0} = {
441 0.055657700 1.00000000 1.00000000
442 })
443% AUGMENTING FUNCTIONS: (Diffuse sp)
444 (type: [am = p am = s]
445 {exp coef:1 coef:0} = {
446 0.03180000 1.00000000 1.00000000
447 })
448% AUGMENTING FUNCTIONS: (1d)
449 (type: [am = d]
450 {exp coef:0} = {
451 0.32500000 1.00000000
452 })
453 ]
454%
455% BASIS SET: (16s,10p) -> [4s,3p]
456 silicon: "6-31++G**": [
457 (type: [am = s]
458 {exp coef:0} = {
459 16115.900000000 0.00195948
460 2425.580000000 0.01492880
461 553.867000000 0.07284780
462 156.340000000 0.24613000
463 50.068300000 0.48591400
464 17.017800000 0.32500200
465 })
466 (type: [am = p am = s]
467 {exp coef:1 coef:0} = {
468 292.718000000 -0.00278094 0.00443826
469 69.873100000 -0.03571460 0.03266790
470 22.336300000 -0.11498500 0.13472100
471 8.150390000 0.09356340 0.32867800
472 3.134580000 0.60301700 0.44964000
473 1.225430000 0.41895900 0.26137200
474 })
475 (type: [am = p am = s]
476 {exp coef:1 coef:0} = {
477 1.727380000 -0.24463000 -0.01779510
478 0.572922000 0.00431572 0.25353900
479 0.222192000 1.09818000 0.80066900
480 })
481 (type: [am = p am = s]
482 {exp coef:1 coef:0} = {
483 0.077836900 1.00000000 1.00000000
484 })
485% AUGMENTING FUNCTIONS: (Diffuse sp)
486 (type: [am = p am = s]
487 {exp coef:1 coef:0} = {
488 0.03310000 1.00000000 1.00000000
489 })
490% AUGMENTING FUNCTIONS: (1d)
491 (type: [am = d]
492 {exp coef:0} = {
493 0.45000000 1.00000000
494 })
495 ]
496%
497% BASIS SET: (16s,10p) -> [4s,3p]
498 phosphorus: "6-31++G**": [
499 (type: [am = s]
500 {exp coef:0} = {
501 19413.300000000 0.00185160
502 2909.420000000 0.01420620
503 661.364000000 0.06999950
504 185.759000000 0.24007900
505 59.194300000 0.48476200
506 20.031000000 0.33520000
507 })
508 (type: [am = p am = s]
509 {exp coef:1 coef:0} = {
510 339.478000000 -0.00278217 0.00456462
511 81.010100000 -0.03604990 0.03369360
512 25.878000000 -0.11663100 0.13975500
513 9.452210000 0.09683280 0.33936200
514 3.665660000 0.61441800 0.45092100
515 1.467460000 0.40379800 0.23858600
516 })
517 (type: [am = p am = s]
518 {exp coef:1 coef:0} = {
519 2.156230000 -0.25292300 -0.01776530
520 0.748997000 0.03285170 0.27405800
521 0.283145000 1.08125000 0.78542100
522 })
523 (type: [am = p am = s]
524 {exp coef:1 coef:0} = {
525 0.099831700 1.00000000 1.00000000
526 })
527% AUGMENTING FUNCTIONS: (Diffuse sp)
528 (type: [am = p am = s]
529 {exp coef:1 coef:0} = {
530 0.03480000 1.00000000 1.00000000
531 })
532% AUGMENTING FUNCTIONS: (1d)
533 (type: [am = d]
534 {exp coef:0} = {
535 0.55000000 1.00000000
536 })
537 ]
538%
539% BASIS SET: (16s,10p) -> [4s,3p]
540 sulfur: "6-31++G**": [
541 (type: [am = s]
542 {exp coef:0} = {
543 21917.100000000 0.00186900
544 3301.490000000 0.01423000
545 754.146000000 0.06969600
546 212.711000000 0.23848700
547 67.989600000 0.48330700
548 23.051500000 0.33807400
549 })
550 (type: [am = p am = s]
551 {exp coef:1 coef:0} = {
552 423.735000000 -0.00237670 0.00406100
553 100.710000000 -0.03169300 0.03068100
554 32.159900000 -0.11331700 0.13045200
555 11.807900000 0.05609000 0.32720500
556 4.631100000 0.59225500 0.45285100
557 1.870250000 0.45500600 0.25604200
558 })
559 (type: [am = p am = s]
560 {exp coef:1 coef:0} = {
561 2.615840000 -0.25037400 -0.01451100
562 0.922167000 0.06695700 0.31026300
563 0.341287000 1.05451000 0.75448300
564 })
565 (type: [am = p am = s]
566 {exp coef:1 coef:0} = {
567 0.117167000 1.00000000 1.00000000
568 })
569% AUGMENTING FUNCTIONS: (Diffuse sp)
570 (type: [am = p am = s]
571 {exp coef:1 coef:0} = {
572 0.04050000 1.00000000 1.00000000
573 })
574% AUGMENTING FUNCTIONS: (1d)
575 (type: [am = d]
576 {exp coef:0} = {
577 0.65000000 1.00000000
578 })
579 ]
580%
581% BASIS SET: (16s,10p) -> [4s,3p]
582 chlorine: "6-31++G**": [
583 (type: [am = s]
584 {exp coef:0} = {
585 25180.100000000 0.00183300
586 3780.350000000 0.01403400
587 860.474000000 0.06909700
588 242.145000000 0.23745200
589 77.334900000 0.48303400
590 26.247000000 0.33985600
591 })
592 (type: [am = p am = s]
593 {exp coef:1 coef:0} = {
594 491.765000000 -0.00229740 0.00398940
595 116.984000000 -0.03071400 0.03031800
596 37.415300000 -0.11252800 0.12988000
597 13.783400000 0.04501600 0.32795100
598 5.452150000 0.58935300 0.45352700
599 2.225880000 0.46520600 0.25215400
600 })
601 (type: [am = p am = s]
602 {exp coef:1 coef:0} = {
603 3.186490000 -0.25183000 -0.01429900
604 1.144270000 0.06158900 0.32357200
605 0.420377000 1.06018000 0.74350700
606 })
607 (type: [am = p am = s]
608 {exp coef:1 coef:0} = {
609 0.142657000 1.00000000 1.00000000
610 })
611% AUGMENTING FUNCTIONS: (Diffuse sp)
612 (type: [am = p am = s]
613 {exp coef:1 coef:0} = {
614 0.04830000 1.00000000 1.00000000
615 })
616% AUGMENTING FUNCTIONS: (1d)
617 (type: [am = d]
618 {exp coef:0} = {
619 0.75000000 1.00000000
620 })
621 ]
622%
623% BASIS SET: (16s,10p) -> [4s,3p]
624 argon: "6-31++G**": [
625 (type: [am = s]
626 {exp coef:0} = {
627 28348.300000000 0.00182526
628 4257.620000000 0.01396860
629 969.857000000 0.06870730
630 273.263000000 0.23620400
631 87.369500000 0.48221400
632 29.686700000 0.34204300
633 })
634 (type: [am = p am = s]
635 {exp coef:1 coef:0} = {
636 575.891000000 -0.00215972 0.00380665
637 136.816000000 -0.02907750 0.02923050
638 43.809800000 -0.11082700 0.12646700
639 16.209400000 0.02769990 0.32351000
640 6.460840000 0.57761300 0.45489600
641 2.651140000 0.48868800 0.25663000
642 })
643 (type: [am = p am = s]
644 {exp coef:1 coef:0} = {
645 3.860280000 -0.25559200 -0.01591970
646 1.413730000 0.03780660 0.32464600
647 0.516646000 1.08056000 0.74399000
648 })
649 (type: [am = p am = s]
650 {exp coef:1 coef:0} = {
651 0.173888000 1.00000000 1.00000000
652 })
653% AUGMENTING FUNCTIONS: (Diffuse sp)
654 (type: [am = p am = s]
655 {exp coef:1 coef:0} = {
656 0.06000000 1.00000000 1.00000000
657 })
658 ]
659)
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