source: ThirdParty/mpqc_open/lib/basis/cc-pcvtz.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: 37.6 KB
RevLine 
[0b990d]1%BASIS "cc-pCVTZ" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5% H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
6% He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
7%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
8%Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
9%Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
10%Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
11%Elements References
12%-------- ----------
13%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
14% T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
15%Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
16%Ca : K.A. Peterson (to be published)
17%
18%
19% BASIS SET: (11s,5p,2d,1f) -> [4s,3p,2d,1f]
20% AUGMENTING FUNCTIONS: Tight (s,p,d)
21 lithium: "cc-pCVTZ": [
22 (type: [am = s am = s]
23 {exp coef:0 coef:1} = {
24 5988.0000000 0.13300000000E-03 -0.21000000000E-04
25 898.90000000 0.10250000000E-02 -0.16100000000E-03
26 205.90000000 0.52720000000E-02 -0.82000000000E-03
27 59.240000000 0.20929000000E-01 -0.33260000000E-02
28 19.870000000 0.66340000000E-01 -0.10519000000E-01
29 7.4060000000 0.16577500000 -0.28097000000E-01
30 2.9300000000 0.31503800000 -0.55936000000E-01
31 1.1890000000 0.39352300000 -0.99237000000E-01
32 0.47980000000 0.19087000000 -0.11218900000
33 })
34 (type: [am = s]
35 {exp coef:0} = {
36 0.75090000000E-01 1.0000000000
37 })
38 (type: [am = s]
39 {exp coef:0} = {
40 0.28320000000E-01 1.0000000000
41 })
42 (type: [am = s]
43 {exp coef:0} = {
44 1.9740000000 1.0000000000
45 })
46 (type: [am = s]
47 {exp coef:0} = {
48 0.68300000000 1.0000000000
49 })
50 (type: [am = p]
51 {exp coef:0} = {
52 3.2660000000 0.86300000000E-02
53 0.65110000000 0.47538000000E-01
54 0.16960000000 0.20977200000
55 })
56 (type: [am = p]
57 {exp coef:0} = {
58 0.55780000000E-01 1.0000000000
59 })
60 (type: [am = p]
61 {exp coef:0} = {
62 0.20500000000E-01 1.0000000000
63 })
64 (type: [am = p]
65 {exp coef:0} = {
66 7.3200000000 1.0000000000
67 })
68 (type: [am = p]
69 {exp coef:0} = {
70 1.8750000000 1.0000000000
71 })
72 (type: [(am = d puream = 1)]
73 {exp coef:0} = {
74 0.18740000000 1.0000000000
75 })
76 (type: [(am = d puream = 1)]
77 {exp coef:0} = {
78 0.80100000000E-01 1.0000000000
79 })
80 (type: [(am = d puream = 1)]
81 {exp coef:0} = {
82 4.9120000000 1.0000000000
83 })
84 (type: [(am = f puream = 1)]
85 {exp coef:0} = {
86 0.18290000000 1.0000000000
87 })
88 ]
89%
90% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
91% AUGMENTING FUNCTIONS: Tight (s,p,d)
92 boron: "cc-pCVTZ": [
93 (type: [am = s am = s]
94 {exp coef:0 coef:1} = {
95 5473.0000000 0.55500000000E-03 -0.11200000000E-03
96 820.90000000 0.42910000000E-02 -0.86800000000E-03
97 186.80000000 0.21949000000E-01 -0.44840000000E-02
98 52.830000000 0.84441000000E-01 -0.17683000000E-01
99 17.080000000 0.23855700000 -0.53639000000E-01
100 5.9990000000 0.43507200000 -0.11900500000
101 2.2080000000 0.34195500000 -0.16582400000
102 0.24150000000 -0.95450000000E-02 0.59598100000
103 })
104 (type: [am = s]
105 {exp coef:0} = {
106 0.58790000000 1.0000000000
107 })
108 (type: [am = s]
109 {exp coef:0} = {
110 0.86100000000E-01 1.0000000000
111 })
112 (type: [am = s]
113 {exp coef:0} = {
114 2.9400000000 1.0000000000
115 })
116 (type: [am = s]
117 {exp coef:0} = {
118 8.3110000000 1.0000000000
119 })
120 (type: [am = p]
121 {exp coef:0} = {
122 12.050000000 0.13118000000E-01
123 2.6130000000 0.79896000000E-01
124 0.74750000000 0.27727500000
125 })
126 (type: [am = p]
127 {exp coef:0} = {
128 0.23850000000 1.0000000000
129 })
130 (type: [am = p]
131 {exp coef:0} = {
132 0.76980000000E-01 1.0000000000
133 })
134 (type: [am = p]
135 {exp coef:0} = {
136 6.0160000000 1.0000000000
137 })
138 (type: [am = p]
139 {exp coef:0} = {
140 22.891000000 1.0000000000
141 })
142 (type: [(am = d puream = 1)]
143 {exp coef:0} = {
144 0.66100000000 1.0000000000
145 })
146 (type: [(am = d puream = 1)]
147 {exp coef:0} = {
148 0.19900000000 1.0000000000
149 })
150 (type: [(am = d puream = 1)]
151 {exp coef:0} = {
152 13.015000000 1.0000000000
153 })
154 (type: [(am = f puream = 1)]
155 {exp coef:0} = {
156 0.49000000000 1.0000000000
157 })
158 ]
159%
160% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
161% AUGMENTING FUNCTIONS: Tight (s,p,d)
162 carbon: "cc-pCVTZ": [
163 (type: [am = s am = s]
164 {exp coef:0 coef:1} = {
165 8236.0000000 0.53100000000E-03 -0.11300000000E-03
166 1235.0000000 0.41080000000E-02 -0.87800000000E-03
167 280.80000000 0.21087000000E-01 -0.45400000000E-02
168 79.270000000 0.81853000000E-01 -0.18133000000E-01
169 25.590000000 0.23481700000 -0.55760000000E-01
170 8.9970000000 0.43440100000 -0.12689500000
171 3.3190000000 0.34612900000 -0.17035200000
172 0.36430000000 -0.89830000000E-02 0.59868400000
173 })
174 (type: [am = s]
175 {exp coef:0} = {
176 0.90590000000 1.0000000000
177 })
178 (type: [am = s]
179 {exp coef:0} = {
180 0.12850000000 1.0000000000
181 })
182 (type: [am = s]
183 {exp coef:0} = {
184 4.2920000000 1.0000000000
185 })
186 (type: [am = s]
187 {exp coef:0} = {
188 11.876000000 1.0000000000
189 })
190 (type: [am = p]
191 {exp coef:0} = {
192 18.710000000 0.14031000000E-01
193 4.1330000000 0.86866000000E-01
194 1.2000000000 0.29021600000
195 })
196 (type: [am = p]
197 {exp coef:0} = {
198 0.38270000000 1.0000000000
199 })
200 (type: [am = p]
201 {exp coef:0} = {
202 0.12090000000 1.0000000000
203 })
204 (type: [am = p]
205 {exp coef:0} = {
206 8.7780000000 1.0000000000
207 })
208 (type: [am = p]
209 {exp coef:0} = {
210 33.190000000 1.0000000000
211 })
212 (type: [(am = d puream = 1)]
213 {exp coef:0} = {
214 1.0970000000 1.0000000000
215 })
216 (type: [(am = d puream = 1)]
217 {exp coef:0} = {
218 0.31800000000 1.0000000000
219 })
220 (type: [(am = d puream = 1)]
221 {exp coef:0} = {
222 14.839000000 1.0000000000
223 })
224 (type: [(am = f puream = 1)]
225 {exp coef:0} = {
226 0.76100000000 1.0000000000
227 })
228 ]
229%
230% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
231% AUGMENTING FUNCTIONS: Tight (s,p,d)
232 nitrogen: "cc-pCVTZ": [
233 (type: [am = s am = s]
234 {exp coef:0 coef:1} = {
235 11420.000000 0.52300000000E-03 -0.11500000000E-03
236 1712.0000000 0.40450000000E-02 -0.89500000000E-03
237 389.30000000 0.20775000000E-01 -0.46240000000E-02
238 110.00000000 0.80727000000E-01 -0.18528000000E-01
239 35.570000000 0.23307400000 -0.57339000000E-01
240 12.540000000 0.43350100000 -0.13207600000
241 4.6440000000 0.34747200000 -0.17251000000
242 0.51180000000 -0.85080000000E-02 0.59994400000
243 })
244 (type: [am = s]
245 {exp coef:0} = {
246 1.2930000000 1.0000000000
247 })
248 (type: [am = s]
249 {exp coef:0} = {
250 0.17870000000 1.0000000000
251 })
252 (type: [am = s]
253 {exp coef:0} = {
254 5.9520000000 1.0000000000
255 })
256 (type: [am = s]
257 {exp coef:0} = {
258 16.201000000 1.0000000000
259 })
260 (type: [am = p]
261 {exp coef:0} = {
262 26.630000000 0.14670000000E-01
263 5.9480000000 0.91764000000E-01
264 1.7420000000 0.29868300000
265 })
266 (type: [am = p]
267 {exp coef:0} = {
268 0.55500000000 1.0000000000
269 })
270 (type: [am = p]
271 {exp coef:0} = {
272 0.17250000000 1.0000000000
273 })
274 (type: [am = p]
275 {exp coef:0} = {
276 11.871000000 1.0000000000
277 })
278 (type: [am = p]
279 {exp coef:0} = {
280 44.849000000 1.0000000000
281 })
282 (type: [(am = d puream = 1)]
283 {exp coef:0} = {
284 1.6540000000 1.0000000000
285 })
286 (type: [(am = d puream = 1)]
287 {exp coef:0} = {
288 0.46900000000 1.0000000000
289 })
290 (type: [(am = d puream = 1)]
291 {exp coef:0} = {
292 14.200000000 1.0000000000
293 })
294 (type: [(am = f puream = 1)]
295 {exp coef:0} = {
296 1.0930000000 1.0000000000
297 })
298 ]
299%
300% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
301% AUGMENTING FUNCTIONS: Tight (s,p,d)
302 oxygen: "cc-pCVTZ": [
303 (type: [am = s am = s]
304 {exp coef:0 coef:1} = {
305 15330.000000 0.50800000000E-03 -0.11500000000E-03
306 2299.0000000 0.39290000000E-02 -0.89500000000E-03
307 522.40000000 0.20243000000E-01 -0.46360000000E-02
308 147.30000000 0.79181000000E-01 -0.18724000000E-01
309 47.550000000 0.23068700000 -0.58463000000E-01
310 16.760000000 0.43311800000 -0.13646300000
311 6.2070000000 0.35026000000 -0.17574000000
312 0.68820000000 -0.81540000000E-02 0.60341800000
313 })
314 (type: [am = s]
315 {exp coef:0} = {
316 1.7520000000 1.0000000000
317 })
318 (type: [am = s]
319 {exp coef:0} = {
320 0.23840000000 1.0000000000
321 })
322 (type: [am = s]
323 {exp coef:0} = {
324 7.8450000000 1.0000000000
325 })
326 (type: [am = s]
327 {exp coef:0} = {
328 21.032000000 1.0000000000
329 })
330 (type: [am = p]
331 {exp coef:0} = {
332 34.460000000 0.15928000000E-01
333 7.7490000000 0.99740000000E-01
334 2.2800000000 0.31049200000
335 })
336 (type: [am = p]
337 {exp coef:0} = {
338 0.71560000000 1.0000000000
339 })
340 (type: [am = p]
341 {exp coef:0} = {
342 0.21400000000 1.0000000000
343 })
344 (type: [am = p]
345 {exp coef:0} = {
346 15.159000000 1.0000000000
347 })
348 (type: [am = p]
349 {exp coef:0} = {
350 57.437000000 1.0000000000
351 })
352 (type: [(am = d puream = 1)]
353 {exp coef:0} = {
354 2.3140000000 1.0000000000
355 })
356 (type: [(am = d puream = 1)]
357 {exp coef:0} = {
358 0.64500000000 1.0000000000
359 })
360 (type: [(am = d puream = 1)]
361 {exp coef:0} = {
362 15.858000000 1.0000000000
363 })
364 (type: [(am = f puream = 1)]
365 {exp coef:0} = {
366 1.4280000000 1.0000000000
367 })
368 ]
369%
370% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
371% AUGMENTING FUNCTIONS: Tight (s,p,d)
372 fluorine: "cc-pCVTZ": [
373 (type: [am = s am = s]
374 {exp coef:0 coef:1} = {
375 19500.000000 0.50700000000E-03 -0.11700000000E-03
376 2923.0000000 0.39230000000E-02 -0.91200000000E-03
377 664.50000000 0.20200000000E-01 -0.47170000000E-02
378 187.50000000 0.79010000000E-01 -0.19086000000E-01
379 60.620000000 0.23043900000 -0.59655000000E-01
380 21.420000000 0.43287200000 -0.14001000000
381 7.9500000000 0.34996400000 -0.17678200000
382 0.88150000000 -0.78920000000E-02 0.60504300000
383 })
384 (type: [am = s]
385 {exp coef:0} = {
386 2.2570000000 1.0000000000
387 })
388 (type: [am = s]
389 {exp coef:0} = {
390 0.30410000000 1.0000000000
391 })
392 (type: [am = s]
393 {exp coef:0} = {
394 9.8120000000 1.0000000000
395 })
396 (type: [am = s]
397 {exp coef:0} = {
398 25.943000000 1.0000000000
399 })
400 (type: [am = p]
401 {exp coef:0} = {
402 43.880000000 0.16665000000E-01
403 9.9260000000 0.10447200000
404 2.9300000000 0.31726000000
405 })
406 (type: [am = p]
407 {exp coef:0} = {
408 0.91320000000 1.0000000000
409 })
410 (type: [am = p]
411 {exp coef:0} = {
412 0.26720000000 1.0000000000
413 })
414 (type: [am = p]
415 {exp coef:0} = {
416 18.756000000 1.0000000000
417 })
418 (type: [am = p]
419 {exp coef:0} = {
420 71.348000000 1.0000000000
421 })
422 (type: [(am = d puream = 1)]
423 {exp coef:0} = {
424 3.1070000000 1.0000000000
425 })
426 (type: [(am = d puream = 1)]
427 {exp coef:0} = {
428 0.85500000000 1.0000000000
429 })
430 (type: [(am = d puream = 1)]
431 {exp coef:0} = {
432 19.108000000 1.0000000000
433 })
434 (type: [(am = f puream = 1)]
435 {exp coef:0} = {
436 1.9170000000 1.0000000000
437 })
438 ]
439%
440% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
441% AUGMENTING FUNCTIONS: Tight (s,p,d)
442 neon: "cc-pCVTZ": [
443 (type: [am = s am = s]
444 {exp coef:0 coef:1} = {
445 24350.000000 0.50200000000E-03 -0.11800000000E-03
446 3650.0000000 0.38810000000E-02 -0.91500000000E-03
447 829.60000000 0.19997000000E-01 -0.47370000000E-02
448 234.00000000 0.78418000000E-01 -0.19233000000E-01
449 75.610000000 0.22967600000 -0.60369000000E-01
450 26.730000000 0.43272200000 -0.14250800000
451 9.9270000000 0.35064200000 -0.17771000000
452 1.1020000000 -0.76450000000E-02 0.60583600000
453 })
454 (type: [am = s]
455 {exp coef:0} = {
456 2.8360000000 1.0000000000
457 })
458 (type: [am = s]
459 {exp coef:0} = {
460 0.37820000000 1.0000000000
461 })
462 (type: [am = s]
463 {exp coef:0} = {
464 12.083000000 1.0000000000
465 })
466 (type: [am = s]
467 {exp coef:0} = {
468 31.947000000 1.0000000000
469 })
470 (type: [am = p]
471 {exp coef:0} = {
472 54.700000000 0.17151000000E-01
473 12.430000000 0.10765600000
474 3.6790000000 0.32168100000
475 })
476 (type: [am = p]
477 {exp coef:0} = {
478 1.1430000000 1.0000000000
479 })
480 (type: [am = p]
481 {exp coef:0} = {
482 0.33000000000 1.0000000000
483 })
484 (type: [am = p]
485 {exp coef:0} = {
486 22.827000000 1.0000000000
487 })
488 (type: [am = p]
489 {exp coef:0} = {
490 87.017000000 1.0000000000
491 })
492 (type: [(am = d puream = 1)]
493 {exp coef:0} = {
494 4.0140000000 1.0000000000
495 })
496 (type: [(am = d puream = 1)]
497 {exp coef:0} = {
498 1.0960000000 1.0000000000
499 })
500 (type: [(am = d puream = 1)]
501 {exp coef:0} = {
502 23.168000000 1.0000000000
503 })
504 (type: [(am = f puream = 1)]
505 {exp coef:0} = {
506 2.5440000000 1.0000000000
507 })
508 ]
509%
510% BASIS SET: (16s,10p,2d,1f) -> [5s,4p,2d,1f]
511% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
512 sodium: "cc-pCVTZ": [
513 (type: [am = s am = s am = s]
514 {exp coef:0 coef:1 coef:2} = {
515 423000.00000 0.18061800000E-04 -0.44065300000E-05 0.66301900000E-06
516 63340.000000 0.14043000000E-03 -0.34344300000E-04 0.51576900000E-05
517 14410.000000 0.73843800000E-03 -0.18011400000E-03 0.27125000000E-04
518 4077.0000000 0.31118200000E-02 -0.76390000000E-03 0.11463500000E-03
519 1328.0000000 0.11208100000E-01 -0.27524800000E-02 0.41511800000E-03
520 478.60000000 0.35282800000E-01 -0.88601600000E-02 0.13297800000E-02
521 186.20000000 0.95989700000E-01 -0.24793900000E-01 0.37559500000E-02
522 76.920000000 0.21373500000 -0.60599500000E-01 0.91402500000E-02
523 33.320000000 0.34868800000 -0.11644600000 0.17985900000E-01
524 15.000000000 0.32456600000 -0.16243700000 0.25147700000E-01
525 6.8690000000 0.11263300000 -0.43889100000E-01 0.76352200000E-02
526 2.6830000000 0.70679700000E-02 0.33791700000 -0.61458900000E-01
527 1.1090000000 0.59801000000E-03 0.56134700000 -0.11572100000
528 0.60150000000E-01 -0.53087000000E-05 0.40675400000E-02 0.62640600000
529 })
530 (type: [am = s]
531 {exp coef:0} = {
532 0.45400000000 1.0000000000
533 })
534 (type: [am = s]
535 {exp coef:0} = {
536 0.23820000000E-01 1.0000000000
537 })
538 (type: [am = s]
539 {exp coef:0} = {
540 4.1890000000 1.0000000000
541 })
542 (type: [am = s]
543 {exp coef:0} = {
544 0.62600000000 1.0000000000
545 })
546 (type: [am = p am = p]
547 {exp coef:0 coef:1} = {
548 243.30000000 0.22439200000E-02 -0.22240100000E-03
549 57.390000000 0.17399700000E-01 -0.17427700000E-02
550 18.100000000 0.77412500000E-01 -0.77545600000E-02
551 6.5750000000 0.21910200000 -0.22518700000E-01
552 2.5210000000 0.37852200000 -0.38433000000E-01
553 0.96070000000 0.39490200000 -0.45017700000E-01
554 0.35120000000 0.16042400000 -0.19213200000E-01
555 0.98270000000E-01 0.23331100000E-02 0.18269700000
556 })
557 (type: [am = p]
558 {exp coef:0} = {
559 0.37340000000E-01 1.0000000000
560 })
561 (type: [am = p]
562 {exp coef:0} = {
563 0.15000000000E-01 1.0000000000
564 })
565 (type: [am = p]
566 {exp coef:0} = {
567 1.5690000000 1.0000000000
568 })
569 (type: [am = p]
570 {exp coef:0} = {
571 0.51200000000 1.0000000000
572 })
573 (type: [(am = d puream = 1)]
574 {exp coef:0} = {
575 0.13670000000 1.0000000000
576 })
577 (type: [(am = d puream = 1)]
578 {exp coef:0} = {
579 0.63600000000E-01 1.0000000000
580 })
581 (type: [(am = d puream = 1)]
582 {exp coef:0} = {
583 5.4040000000 1.0000000000
584 })
585 (type: [(am = d puream = 1)]
586 {exp coef:0} = {
587 1.5300000000 1.0000000000
588 })
589 (type: [(am = f puream = 1)]
590 {exp coef:0} = {
591 0.13970000000 1.0000000000
592 })
593 (type: [(am = f puream = 1)]
594 {exp coef:0} = {
595 3.4650000000 1.0000000000
596 })
597 ]
598%
599% BASIS SET: (15s,10p,2d,1f) -> [5s,4p,2d,1f]
600% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
601 magnesium: "cc-pCVTZ": [
602 (type: [am = s am = s am = s]
603 {exp coef:0 coef:1 coef:2} = {
604 164900.00000 0.72992900000E-04 -0.18424800000E-04 0.35517600000E-05
605 24710.000000 0.56665200000E-03 -0.14350000000E-03 0.27642000000E-04
606 5628.0000000 0.29626900000E-02 -0.74871000000E-03 0.14440400000E-03
607 1596.0000000 0.12296200000E-01 -0.31440700000E-02 0.60574400000E-03
608 521.00000000 0.42732400000E-01 -0.11048100000E-01 0.21352700000E-02
609 188.00000000 0.12301300000 -0.33605800000E-01 0.64993400000E-02
610 73.010000000 0.27483200000 -0.82594600000E-01 0.16144600000E-01
611 29.900000000 0.40181800000 -0.15931400000 0.31576600000E-01
612 12.540000000 0.26469700000 -0.15288800000 0.31637400000E-01
613 4.3060000000 0.33261200000E-01 0.19084900000 -0.43914000000E-01
614 1.8260000000 -0.44133500000E-02 0.57996400000 -0.15109300000
615 0.74170000000 0.20602400000E-02 0.37202900000 -0.21766800000
616 0.76120000000E-01 0.70819500000E-03 -0.11934400000E-01 0.54724500000
617 })
618 (type: [am = s]
619 {exp coef:0} = {
620 0.14570000000 1.0000000000
621 })
622 (type: [am = s]
623 {exp coef:0} = {
624 0.33100000000E-01 1.0000000000
625 })
626 (type: [am = s]
627 {exp coef:0} = {
628 17.516000000 1.0000000000
629 })
630 (type: [am = s]
631 {exp coef:0} = {
632 3.8700000000 1.0000000000
633 })
634 (type: [am = p am = p]
635 {exp coef:0 coef:1} = {
636 316.90000000 0.20753200000E-02 -0.32972700000E-03
637 74.860000000 0.16286900000E-01 -0.25875400000E-02
638 23.720000000 0.73869700000E-01 -0.11912000000E-01
639 8.6690000000 0.21429700000 -0.35022700000E-01
640 3.3630000000 0.38215400000 -0.63996800000E-01
641 1.3100000000 0.39817800000 -0.70443600000E-01
642 0.49110000000 0.15287800000 -0.37583600000E-01
643 0.23640000000 -0.43754000000E-02 0.17704300000
644 })
645 (type: [am = p]
646 {exp coef:0} = {
647 0.87330000000E-01 1.0000000000
648 })
649 (type: [am = p]
650 {exp coef:0} = {
651 0.32370000000E-01 1.0000000000
652 })
653 (type: [am = p]
654 {exp coef:0} = {
655 20.297000000 1.0000000000
656 })
657 (type: [am = p]
658 {exp coef:0} = {
659 5.1050000000 1.0000000000
660 })
661 (type: [(am = d puream = 1)]
662 {exp coef:0} = {
663 0.12600000000 1.0000000000
664 })
665 (type: [(am = d puream = 1)]
666 {exp coef:0} = {
667 0.29400000000 1.0000000000
668 })
669 (type: [(am = d puream = 1)]
670 {exp coef:0} = {
671 7.0290000000 1.0000000000
672 })
673 (type: [(am = d puream = 1)]
674 {exp coef:0} = {
675 2.1210000000 1.0000000000
676 })
677 (type: [(am = f puream = 1)]
678 {exp coef:0} = {
679 0.25200000000 1.0000000000
680 })
681 (type: [(am = f puream = 1)]
682 {exp coef:0} = {
683 4.5300000000 1.0000000000
684 })
685 ]
686%
687% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
688% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
689 aluminum: "cc-pCVTZ": [
690 (type: [am = s am = s am = s]
691 {exp coef:0 coef:1 coef:2} = {
692 205500.00000 0.67883600000E-04 -0.17637700000E-04 0.40731500000E-05
693 30780.000000 0.52714900000E-03 -0.13719500000E-03 0.31656600000E-04
694 7006.0000000 0.27620300000E-02 -0.71891000000E-03 0.16611600000E-03
695 1985.0000000 0.11472800000E-01 -0.30114600000E-02 0.69499200000E-03
696 649.10000000 0.39818800000E-01 -0.10601400000E-01 0.24551100000E-02
697 235.00000000 0.11504000000 -0.32134500000E-01 0.74459800000E-02
698 91.620000000 0.26088700000 -0.80315600000E-01 0.18825300000E-01
699 37.670000000 0.39638600000 -0.15679400000 0.37277200000E-01
700 15.910000000 0.28459700000 -0.16837600000 0.41949600000E-01
701 5.8500000000 0.44458300000E-01 0.12687900000 -0.35437500000E-01
702 2.5420000000 -0.48983800000E-02 0.56149400000 -0.17513200000
703 1.0570000000 0.26125300000E-02 0.43661300000 -0.27620300000
704 0.14550000000 0.72206800000E-03 -0.11456300000E-01 0.65280900000
705 })
706 (type: [am = s]
707 {exp coef:0} = {
708 0.29310000000 1.0000000000
709 })
710 (type: [am = s]
711 {exp coef:0} = {
712 0.56500000000E-01 1.0000000000
713 })
714 (type: [am = s]
715 {exp coef:0} = {
716 7.4880000000 1.0000000000
717 })
718 (type: [am = s]
719 {exp coef:0} = {
720 1.2720000000 1.0000000000
721 })
722 (type: [am = p am = p]
723 {exp coef:0 coef:1} = {
724 444.40000000 0.16278600000E-02 -0.28634100000E-03
725 105.10000000 0.13068700000E-01 -0.24230800000E-02
726 33.470000000 0.61234100000E-01 -0.10865800000E-01
727 12.330000000 0.18787000000 -0.36430700000E-01
728 4.8690000000 0.36045200000 -0.64107400000E-01
729 1.9610000000 0.40845400000 -0.97223900000E-01
730 0.18880000000 0.97651400000E-02 0.50344800000
731 })
732 (type: [am = p]
733 {exp coef:0} = {
734 0.78340000000 1.0000000000
735 })
736 (type: [am = p]
737 {exp coef:0} = {
738 0.55570000000E-01 1.0000000000
739 })
740 (type: [am = p]
741 {exp coef:0} = {
742 2.2020000000 1.0000000000
743 })
744 (type: [am = p]
745 {exp coef:0} = {
746 5.5480000000 1.0000000000
747 })
748 (type: [(am = d puream = 1)]
749 {exp coef:0} = {
750 0.10900000000 1.0000000000
751 })
752 (type: [(am = d puream = 1)]
753 {exp coef:0} = {
754 0.33300000000 1.0000000000
755 })
756 (type: [(am = d puream = 1)]
757 {exp coef:0} = {
758 2.6340000000 1.0000000000
759 })
760 (type: [(am = d puream = 1)]
761 {exp coef:0} = {
762 8.6460000000 1.0000000000
763 })
764 (type: [(am = f puream = 1)]
765 {exp coef:0} = {
766 0.24400000000 1.0000000000
767 })
768 (type: [(am = f puream = 1)]
769 {exp coef:0} = {
770 5.6860000000 1.0000000000
771 })
772 ]
773%
774% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
775% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
776 silicon: "cc-pCVTZ": [
777 (type: [am = s am = s am = s]
778 {exp coef:0 coef:1 coef:2} = {
779 254900.00000 0.62510100000E-04 -0.16637000000E-04 0.42625700000E-05
780 38190.000000 0.48555300000E-03 -0.12931000000E-03 0.33106200000E-04
781 8690.0000000 0.25451600000E-02 -0.67882800000E-03 0.17401500000E-03
782 2462.0000000 0.10586600000E-01 -0.28411700000E-02 0.72757400000E-03
783 804.80000000 0.36878700000E-01 -0.10055100000E-01 0.25833300000E-02
784 291.30000000 0.10747900000 -0.30577400000E-01 0.78635400000E-02
785 113.60000000 0.24793600000 -0.77725600000E-01 0.20215500000E-01
786 46.750000000 0.39092700000 -0.15423600000 0.40732000000E-01
787 19.820000000 0.30202600000 -0.18036800000 0.49935800000E-01
788 7.7080000000 0.55923600000E-01 0.79821800000E-01 -0.24939600000E-01
789 3.3400000000 -0.40240600000E-02 0.54744100000 -0.19035000000
790 1.4020000000 0.25803000000E-02 0.48011900000 -0.31835000000
791 0.20700000000 0.60793000000E-03 -0.10699600000E-01 0.68118000000
792 })
793 (type: [am = s]
794 {exp coef:0} = {
795 0.43870000000 1.0000000000
796 })
797 (type: [am = s]
798 {exp coef:0} = {
799 0.79440000000E-01 1.0000000000
800 })
801 (type: [am = s]
802 {exp coef:0} = {
803 9.1640000000 1.0000000000
804 })
805 (type: [am = s]
806 {exp coef:0} = {
807 1.6210000000 1.0000000000
808 })
809 (type: [am = p am = p]
810 {exp coef:0 coef:1} = {
811 481.50000000 0.19204500000E-02 -0.40522000000E-03
812 113.90000000 0.15355200000E-01 -0.33589600000E-02
813 36.230000000 0.71399100000E-01 -0.15286000000E-01
814 13.340000000 0.21305200000 -0.48921800000E-01
815 5.2520000000 0.39035400000 -0.85500800000E-01
816 2.1200000000 0.39372100000 -0.11213700000
817 0.25280000000 0.39563000000E-02 0.55191900000
818 })
819 (type: [am = p]
820 {exp coef:0} = {
821 0.85610000000 1.0000000000
822 })
823 (type: [am = p]
824 {exp coef:0} = {
825 0.78890000000E-01 1.0000000000
826 })
827 (type: [am = p]
828 {exp coef:0} = {
829 6.4580000000 1.0000000000
830 })
831 (type: [am = p]
832 {exp coef:0} = {
833 2.5170000000 1.0000000000
834 })
835 (type: [(am = d puream = 1)]
836 {exp coef:0} = {
837 0.15900000000 1.0000000000
838 })
839 (type: [(am = d puream = 1)]
840 {exp coef:0} = {
841 0.48100000000 1.0000000000
842 })
843 (type: [(am = d puream = 1)]
844 {exp coef:0} = {
845 10.671000000 1.0000000000
846 })
847 (type: [(am = d puream = 1)]
848 {exp coef:0} = {
849 3.3080000000 1.0000000000
850 })
851 (type: [(am = f puream = 1)]
852 {exp coef:0} = {
853 0.33600000000 1.0000000000
854 })
855 (type: [(am = f puream = 1)]
856 {exp coef:0} = {
857 7.0010000000 1.0000000000
858 })
859 ]
860%
861% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
862% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
863 phosphorus: "cc-pCVTZ": [
864 (type: [am = s am = s am = s]
865 {exp coef:0 coef:1 coef:2} = {
866 312400.00000 0.57696000000E-04 -0.15670900000E-04 0.43063100000E-05
867 46800.000000 0.44829600000E-03 -0.12172400000E-03 0.33419400000E-04
868 10650.000000 0.23493900000E-02 -0.63967200000E-03 0.17588500000E-03
869 3018.0000000 0.97826500000E-02 -0.26742600000E-02 0.73434000000E-03
870 986.80000000 0.34146700000E-01 -0.94983100000E-02 0.26177500000E-02
871 357.40000000 0.10020400000 -0.28934900000E-01 0.79785200000E-02
872 139.60000000 0.23437200000 -0.74512100000E-01 0.20794000000E-01
873 57.630000000 0.38243400000 -0.14993800000 0.42444600000E-01
874 24.600000000 0.31808800000 -0.18946700000 0.56343600000E-01
875 10.120000000 0.70778800000E-01 0.36327000000E-01 -0.12735800000E-01
876 4.2830000000 -0.18179900000E-02 0.52881600000 -0.19649500000
877 1.8050000000 0.21618000000E-02 0.51911500000 -0.35355500000
878 0.27820000000 0.43229700000E-03 -0.92569500000E-02 0.70091200000
879 })
880 (type: [am = s]
881 {exp coef:0} = {
882 0.61580000000 1.0000000000
883 })
884 (type: [am = s]
885 {exp coef:0} = {
886 0.10550000000 1.0000000000
887 })
888 (type: [am = s]
889 {exp coef:0} = {
890 10.978000000 1.0000000000
891 })
892 (type: [am = s]
893 {exp coef:0} = {
894 2.0060000000 1.0000000000
895 })
896 (type: [am = p am = p]
897 {exp coef:0 coef:1} = {
898 504.90000000 0.23372800000E-02 -0.55523600000E-03
899 119.40000000 0.18541000000E-01 -0.44591300000E-02
900 37.960000000 0.84969300000E-01 -0.20635000000E-01
901 13.950000000 0.24461500000 -0.61769400000E-01
902 5.4570000000 0.42276600000 -0.10892400000
903 2.1770000000 0.36843900000 -0.10559900000
904 0.28770000000 -0.37900500000E-02 0.57698100000
905 })
906 (type: [am = p]
907 {exp coef:0} = {
908 0.80100000000 1.0000000000
909 })
910 (type: [am = p]
911 {exp coef:0} = {
912 0.97140000000E-01 1.0000000000
913 })
914 (type: [am = p]
915 {exp coef:0} = {
916 7.0840000000 1.0000000000
917 })
918 (type: [am = p]
919 {exp coef:0} = {
920 2.7010000000 1.0000000000
921 })
922 (type: [(am = d puream = 1)]
923 {exp coef:0} = {
924 0.21600000000 1.0000000000
925 })
926 (type: [(am = d puream = 1)]
927 {exp coef:0} = {
928 0.65200000000 1.0000000000
929 })
930 (type: [(am = d puream = 1)]
931 {exp coef:0} = {
932 12.891000000 1.0000000000
933 })
934 (type: [(am = d puream = 1)]
935 {exp coef:0} = {
936 4.0560000000 1.0000000000
937 })
938 (type: [(am = f puream = 1)]
939 {exp coef:0} = {
940 0.45200000000 1.0000000000
941 })
942 (type: [(am = f puream = 1)]
943 {exp coef:0} = {
944 8.4620000000 1.0000000000
945 })
946 ]
947%
948% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
949% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
950 sulfur: "cc-pCVTZ": [
951 (type: [am = s am = s am = s]
952 {exp coef:0 coef:1 coef:2} = {
953 374100.00000 0.54214000000E-04 -0.14983700000E-04 0.43506600000E-05
954 56050.000000 0.42085500000E-03 -0.11619800000E-03 0.33714000000E-04
955 12760.000000 0.22069800000E-02 -0.61158300000E-03 0.17767400000E-03
956 3615.0000000 0.91925800000E-02 -0.25537000000E-02 0.74111600000E-03
957 1183.0000000 0.32112300000E-01 -0.90870800000E-02 0.26459100000E-02
958 428.80000000 0.94668300000E-01 -0.27704500000E-01 0.80748700000E-02
959 167.80000000 0.22363000000 -0.72002000000E-01 0.21227600000E-01
960 69.470000000 0.37439300000 -0.14643900000 0.43832300000E-01
961 29.840000000 0.32910800000 -0.19515000000 0.61271600000E-01
962 12.720000000 0.84703800000E-01 0.81919300000E-02 -0.36151000000E-02
963 5.2440000000 0.44085100000E-03 0.51660100000 -0.20451000000
964 2.2190000000 0.16482700000E-02 0.54217800000 -0.38187100000
965 0.34900000000 0.30130600000E-03 -0.91807200000E-02 0.71414700000
966 })
967 (type: [am = s]
968 {exp coef:0} = {
969 0.77670000000 1.0000000000
970 })
971 (type: [am = s]
972 {exp coef:0} = {
973 0.13220000000 1.0000000000
974 })
975 (type: [am = s]
976 {exp coef:0} = {
977 12.928000000 1.0000000000
978 })
979 (type: [am = s]
980 {exp coef:0} = {
981 2.4130000000 1.0000000000
982 })
983 (type: [am = p am = p]
984 {exp coef:0 coef:1} = {
985 574.40000000 0.24226400000E-02 -0.62010200000E-03
986 135.80000000 0.19279600000E-01 -0.49388200000E-02
987 43.190000000 0.88540100000E-01 -0.23264700000E-01
988 15.870000000 0.25465400000 -0.68519500000E-01
989 6.2080000000 0.43398400000 -0.12389600000
990 2.4830000000 0.35495300000 -0.96949900000E-01
991 0.32290000000 -0.50297700000E-02 0.56939400000
992 })
993 (type: [am = p]
994 {exp coef:0} = {
995 0.86880000000 1.0000000000
996 })
997 (type: [am = p]
998 {exp coef:0} = {
999 0.10980000000 1.0000000000
1000 })
1001 (type: [am = p]
1002 {exp coef:0} = {
1003 8.1140000000 1.0000000000
1004 })
1005 (type: [am = p]
1006 {exp coef:0} = {
1007 3.1060000000 1.0000000000
1008 })
1009 (type: [(am = d puream = 1)]
1010 {exp coef:0} = {
1011 0.26900000000 1.0000000000
1012 })
1013 (type: [(am = d puream = 1)]
1014 {exp coef:0} = {
1015 0.81900000000 1.0000000000
1016 })
1017 (type: [(am = d puream = 1)]
1018 {exp coef:0} = {
1019 15.254000000 1.0000000000
1020 })
1021 (type: [(am = d puream = 1)]
1022 {exp coef:0} = {
1023 4.8450000000 1.0000000000
1024 })
1025 (type: [(am = f puream = 1)]
1026 {exp coef:0} = {
1027 0.55700000000 1.0000000000
1028 })
1029 (type: [(am = f puream = 1)]
1030 {exp coef:0} = {
1031 10.052000000 1.0000000000
1032 })
1033 ]
1034%
1035% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
1036% AUGMENTING FUNCTIONS: Tight (s,p,d,f)
1037 chlorine: "cc-pCVTZ": [
1038 (type: [am = s am = s am = s]
1039 {exp coef:0 coef:1 coef:2} = {
1040 456100.00000 0.49297000000E-04 -0.13830400000E-04 0.41854600000E-05
1041 68330.000000 0.38302900000E-03 -0.10727900000E-03 0.32439500000E-04
1042 15550.000000 0.20085400000E-02 -0.56508300000E-03 0.17110500000E-03
1043 4405.0000000 0.83855800000E-02 -0.23613500000E-02 0.71417600000E-03
1044 1439.0000000 0.29470300000E-01 -0.84588600000E-02 0.25670500000E-02
1045 520.40000000 0.87832500000E-01 -0.25963800000E-01 0.78855200000E-02
1046 203.10000000 0.21147300000 -0.68636200000E-01 0.21086700000E-01
1047 83.960000000 0.36536400000 -0.14187400000 0.44226400000E-01
1048 36.200000000 0.34088400000 -0.19931900000 0.65167000000E-01
1049 15.830000000 0.10213300000 -0.19566200000E-01 0.60301200000E-02
1050 6.3340000000 0.31167500000E-02 0.49974100000 -0.20649500000
1051 2.6940000000 0.10575100000E-02 0.56373600000 -0.40587100000
1052 0.43130000000 0.15613600000E-03 -0.83509100000E-02 0.72566100000
1053 })
1054 (type: [am = s]
1055 {exp coef:0} = {
1056 0.97680000000 1.0000000000
1057 })
1058 (type: [am = s]
1059 {exp coef:0} = {
1060 0.16250000000 1.0000000000
1061 })
1062 (type: [am = s]
1063 {exp coef:0} = {
1064 15.064000000 1.0000000000
1065 })
1066 (type: [am = s]
1067 {exp coef:0} = {
1068 2.8740000000 1.0000000000
1069 })
1070 (type: [am = p am = p]
1071 {exp coef:0 coef:1} = {
1072 663.30000000 0.24044800000E-02 -0.65214500000E-03
1073 156.80000000 0.19214800000E-01 -0.51944500000E-02
1074 49.980000000 0.88509700000E-01 -0.24693800000E-01
1075 18.420000000 0.25602000000 -0.72816700000E-01
1076 7.2400000000 0.43692700000 -0.13403000000
1077 2.9220000000 0.35033400000 -0.94774200000E-01
1078 0.38180000000 -0.45842300000E-02 0.56466700000
1079 })
1080 (type: [am = p]
1081 {exp coef:0} = {
1082 1.0220000000 1.0000000000
1083 })
1084 (type: [am = p]
1085 {exp coef:0} = {
1086 0.13010000000 1.0000000000
1087 })
1088 (type: [am = p]
1089 {exp coef:0} = {
1090 9.4800000000 1.0000000000
1091 })
1092 (type: [am = p]
1093 {exp coef:0} = {
1094 3.6680000000 1.0000000000
1095 })
1096 (type: [(am = d puream = 1)]
1097 {exp coef:0} = {
1098 1.0460000000 1.0000000000
1099 })
1100 (type: [(am = d puream = 1)]
1101 {exp coef:0} = {
1102 0.34400000000 1.0000000000
1103 })
1104 (type: [(am = d puream = 1)]
1105 {exp coef:0} = {
1106 17.957000000 1.0000000000
1107 })
1108 (type: [(am = d puream = 1)]
1109 {exp coef:0} = {
1110 5.7600000000 1.0000000000
1111 })
1112 (type: [(am = f puream = 1)]
1113 {exp coef:0} = {
1114 0.70600000000 1.0000000000
1115 })
1116 (type: [(am = f puream = 1)]
1117 {exp coef:0} = {
1118 11.779000000 1.0000000000
1119 })
1120 ]
1121%
1122% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
1123% AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
1124 argon: "cc-pCVTZ": [
1125 (type: [am = s am = s am = s]
1126 {exp coef:0 coef:1 coef:2} = {
1127 545000.00000 0.45582800000E-04 -0.12955100000E-04 0.40499000000E-05
1128 81640.000000 0.35410800000E-03 -0.10042800000E-03 0.31369100000E-04
1129 18580.000000 0.18579700000E-02 -0.52958300000E-03 0.16564600000E-03
1130 5261.0000000 0.77685100000E-02 -0.22139600000E-02 0.69166200000E-03
1131 1717.0000000 0.27423200000E-01 -0.79684500000E-02 0.24979000000E-02
1132 619.90000000 0.82383600000E-01 -0.24580300000E-01 0.77107400000E-02
1133 241.60000000 0.20123000000 -0.65779800000E-01 0.20871400000E-01
1134 99.790000000 0.35678100000 -0.13794200000 0.44396500000E-01
1135 43.150000000 0.34956300000 -0.20163000000 0.68022400000E-01
1136 19.140000000 0.11826600000 -0.41283400000E-01 0.14135000000E-01
1137 7.4880000000 0.56019000000E-02 0.48468000000 -0.20748900000
1138 3.2050000000 0.48347300000E-03 0.57922400000 -0.42504500000
1139 0.52040000000 0.29202500000E-04 -0.72755300000E-02 0.73362700000
1140 })
1141 (type: [am = s]
1142 {exp coef:0} = {
1143 1.1960000000 1.0000000000
1144 })
1145 (type: [am = s]
1146 {exp coef:0} = {
1147 0.19540000000 1.0000000000
1148 })
1149 (type: [am = s]
1150 {exp coef:0} = {
1151 17.362000000 1.0000000000
1152 })
1153 (type: [am = s]
1154 {exp coef:0} = {
1155 3.3780000000 1.0000000000
1156 })
1157 (type: [am = p am = p]
1158 {exp coef:0 coef:1} = {
1159 761.80000000 0.23697600000E-02 -0.66721100000E-03
1160 180.20000000 0.19019900000E-01 -0.53271700000E-02
1161 57.500000000 0.88080700000E-01 -0.25549400000E-01
1162 21.240000000 0.25637700000 -0.75719700000E-01
1163 8.3880000000 0.43871100000 -0.14113300000
1164 3.4160000000 0.34756900000 -0.93276800000E-01
1165 0.45230000000 -0.52388200000E-02 0.56245000000
1166 })
1167 (type: [am = p]
1168 {exp coef:0} = {
1169 1.2060000000 1.0000000000
1170 })
1171 (type: [am = p]
1172 {exp coef:0} = {
1173 0.15450000000 1.0000000000
1174 })
1175 (type: [am = p]
1176 {exp coef:0} = {
1177 11.019000000 1.0000000000
1178 })
1179 (type: [am = p]
1180 {exp coef:0} = {
1181 4.3070000000 1.0000000000
1182 })
1183 (type: [(am = d puream = 1)]
1184 {exp coef:0} = {
1185 0.41000000000 1.0000000000
1186 })
1187 (type: [(am = d puream = 1)]
1188 {exp coef:0} = {
1189 1.2540000000 1.0000000000
1190 })
1191 (type: [(am = d puream = 1)]
1192 {exp coef:0} = {
1193 20.706000000 1.0000000000
1194 })
1195 (type: [(am = d puream = 1)]
1196 {exp coef:0} = {
1197 6.6810000000 1.0000000000
1198 })
1199 (type: [(am = f puream = 1)]
1200 {exp coef:0} = {
1201 0.89000000000 1.0000000000
1202 })
1203 (type: [(am = f puream = 1)]
1204 {exp coef:0} = {
1205 13.674000000 1.0000000000
1206 })
1207 ]
1208)
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