source: ThirdParty/mpqc_open/lib/basis/dz_LdunningR.kv@ fd4e8c

Action_Thermostats Add_AtomRandomPerturbation Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChemicalSpaceEvaluator EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_oldresults 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 PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps stable
Last change on this file since fd4e8c was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 13.0 KB
RevLine 
[0b990d]1%BASIS "DZ (Dunning)" CARTESIAN
2basis:(
3%T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).
4% T.H. DUNNING, JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,
5% VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
6%
7%
8% BASIS SET: (4s) -> [2s]
9 hydrogen: "DZ (Dunning)": [
10 (type: [am = s]
11 {exp coef:0} = {
12 19.240600000 0.03282800
13 2.899200000 0.23120800
14 0.653400000 0.81723800
15 })
16 (type: [am = s]
17 {exp coef:0} = {
18 0.177600000 1.00000000
19 })
20 ]
21%
22% BASIS SET: (9s,4p) -> [4s,2p]
23 lithium: "DZ (Dunning)": [
24 (type: [am = s]
25 {exp coef:0} = {
26 921.300000000 0.00136700
27 138.700000000 0.01042500
28 31.940000000 0.04985900
29 9.353000000 0.16070100
30 3.158000000 0.34460400
31 1.157000000 0.42519700
32 })
33 (type: [am = s]
34 {exp coef:0} = {
35 0.444600000 1.00000000
36 })
37 (type: [am = s]
38 {exp coef:0} = {
39 0.076660000 1.00000000
40 })
41 (type: [am = s]
42 {exp coef:0} = {
43 0.028640000 1.00000000
44 })
45 (type: [am = p]
46 {exp coef:0} = {
47 1.488000000 0.03877000
48 0.266700000 0.23625700
49 0.072010000 0.83044800
50 })
51 (type: [am = p]
52 {exp coef:0} = {
53 0.023700000 1.00000000
54 })
55 ]
56%
57% BASIS SET: (9s,5p) -> [4s,2p]
58 boron: "DZ (Dunning)": [
59 (type: [am = s]
60 {exp coef:0} = {
61 2788.410000000 0.00212200
62 419.039000000 0.01617100
63 96.468300000 0.07835600
64 28.069400000 0.26325000
65 9.376000000 0.59672900
66 1.305700000 0.23039700
67 })
68 (type: [am = s]
69 {exp coef:0} = {
70 3.406200000 1.00000000
71 })
72 (type: [am = s]
73 {exp coef:0} = {
74 0.324500000 1.00000000
75 })
76 (type: [am = s]
77 {exp coef:0} = {
78 0.102200000 1.00000000
79 })
80 (type: [am = p]
81 {exp coef:0} = {
82 11.341300000 0.01798700
83 2.436000000 0.11033900
84 0.683600000 0.38311100
85 0.213400000 0.64786000
86 })
87 (type: [am = p]
88 {exp coef:0} = {
89 0.070100000 1.00000000
90 })
91 ]
92%
93% BASIS SET: (9s,5p) -> [4s,2p]
94 carbon: "DZ (Dunning)": [
95 (type: [am = s]
96 {exp coef:0} = {
97 4232.610000000 0.00202900
98 634.882000000 0.01553500
99 146.097000000 0.07541100
100 42.497400000 0.25712100
101 14.189200000 0.59655500
102 1.966600000 0.24251700
103 })
104 (type: [am = s]
105 {exp coef:0} = {
106 5.147700000 1.00000000
107 })
108 (type: [am = s]
109 {exp coef:0} = {
110 0.496200000 1.00000000
111 })
112 (type: [am = s]
113 {exp coef:0} = {
114 0.153300000 1.00000000
115 })
116 (type: [am = p]
117 {exp coef:0} = {
118 18.155700000 0.01853400
119 3.986400000 0.11544200
120 1.142900000 0.38620600
121 0.359400000 0.64008900
122 })
123 (type: [am = p]
124 {exp coef:0} = {
125 0.114600000 1.00000000
126 })
127 ]
128%
129% BASIS SET: (9s,5p) -> [4s,2p]
130 nitrogen: "DZ (Dunning)": [
131 (type: [am = s]
132 {exp coef:0} = {
133 5909.440000000 0.00200400
134 887.451000000 0.01531000
135 204.749000000 0.07429300
136 59.837600000 0.25336400
137 19.998100000 0.60057600
138 2.686000000 0.24511100
139 })
140 (type: [am = s]
141 {exp coef:0} = {
142 7.192700000 1.00000000
143 })
144 (type: [am = s]
145 {exp coef:0} = {
146 0.700000000 1.00000000
147 })
148 (type: [am = s]
149 {exp coef:0} = {
150 0.213300000 1.00000000
151 })
152 (type: [am = p]
153 {exp coef:0} = {
154 26.786000000 0.01825700
155 5.956400000 0.11640700
156 1.707400000 0.39011100
157 0.531400000 0.63722100
158 })
159 (type: [am = p]
160 {exp coef:0} = {
161 0.165400000 1.00000000
162 })
163 ]
164%
165% BASIS SET: (9s,5p) -> [4s,2p]
166 oxygen: "DZ (Dunning)": [
167 (type: [am = s]
168 {exp coef:0} = {
169 7816.540000000 0.00203100
170 1175.820000000 0.01543600
171 273.188000000 0.07377100
172 81.169600000 0.24760600
173 27.183600000 0.61183200
174 3.413600000 0.24120500
175 })
176 (type: [am = s]
177 {exp coef:0} = {
178 9.532200000 1.00000000
179 })
180 (type: [am = s]
181 {exp coef:0} = {
182 0.939800000 1.00000000
183 })
184 (type: [am = s]
185 {exp coef:0} = {
186 0.284600000 1.00000000
187 })
188 (type: [am = p]
189 {exp coef:0} = {
190 35.183200000 0.01958000
191 7.904000000 0.12418900
192 2.305100000 0.39472700
193 0.717100000 0.62737500
194 })
195 (type: [am = p]
196 {exp coef:0} = {
197 0.213700000 1.00000000
198 })
199 ]
200%
201% BASIS SET: (9s,5p) -> [4s,2p]
202 fluorine: "DZ (Dunning)": [
203 (type: [am = s]
204 {exp coef:0} = {
205 9994.790000000 0.00201700
206 1506.030000000 0.01529500
207 350.269000000 0.07311000
208 104.053000000 0.24642000
209 34.843200000 0.61259300
210 4.368800000 0.24248900
211 })
212 (type: [am = s]
213 {exp coef:0} = {
214 12.216400000 1.00000000
215 })
216 (type: [am = s]
217 {exp coef:0} = {
218 1.207800000 1.00000000
219 })
220 (type: [am = s]
221 {exp coef:0} = {
222 0.363400000 1.00000000
223 })
224 (type: [am = p]
225 {exp coef:0} = {
226 44.355500000 0.02086800
227 10.082000000 0.13009200
228 2.995900000 0.39621900
229 0.938300000 0.62036800
230 })
231 (type: [am = p]
232 {exp coef:0} = {
233 0.273300000 1.00000000
234 })
235 ]
236%
237% BASIS SET: (9s,5p) -> [4s,2p]
238 neon: "DZ (Dunning)": [
239 (type: [am = s]
240 {exp coef:0} = {
241 12100.000000000 0.00120000
242 1821.000000000 0.00909200
243 432.800000000 0.04130500
244 132.500000000 0.13786700
245 43.770000000 0.36243300
246 14.910000000 0.47224700
247 5.127000000 0.13003500
248 })
249 (type: [am = s]
250 {exp coef:0} = {
251 14.910000000 1.00000000
252 })
253 (type: [am = s]
254 {exp coef:0} = {
255 1.491000000 1.00000000
256 })
257 (type: [am = s]
258 {exp coef:0} = {
259 0.446800000 1.00000000
260 })
261 (type: [am = p]
262 {exp coef:0} = {
263 56.450000000 0.02087500
264 12.920000000 0.13003200
265 3.865000000 0.39567900
266 1.203000000 0.62145000
267 })
268 (type: [am = p]
269 {exp coef:0} = {
270 0.344400000 1.00000000
271 })
272 ]
273%
274% BASIS SET: (11s,7p) -> [6s,4p]
275 aluminum: "DZ (Dunning)": [
276 (type: [am = s]
277 {exp coef:0} = {
278 23490.000000000 0.00250900
279 3548.000000000 0.01898600
280 823.500000000 0.09291400
281 237.700000000 0.33593500
282 78.600000000 0.64739100
283 })
284 (type: [am = s]
285 {exp coef:0} = {
286 78.600000000 0.11193700
287 29.050000000 0.65597600
288 11.620000000 0.28334900
289 })
290 (type: [am = s]
291 {exp coef:0} = {
292 3.465000000 1.00000000
293 })
294 (type: [am = s]
295 {exp coef:0} = {
296 1.233000000 1.00000000
297 })
298 (type: [am = s]
299 {exp coef:0} = {
300 0.201800000 1.00000000
301 })
302 (type: [am = s]
303 {exp coef:0} = {
304 0.078050000 1.00000000
305 })
306 (type: [am = p]
307 {exp coef:0} = {
308 141.500000000 0.01788200
309 33.220000000 0.12037500
310 10.390000000 0.41158000
311 3.593000000 0.59535300
312 })
313 (type: [am = p]
314 {exp coef:0} = {
315 3.593000000 0.21175800
316 1.242000000 0.83779500
317 })
318 (type: [am = p]
319 {exp coef:0} = {
320 0.304000000 1.00000000
321 })
322 (type: [am = p]
323 {exp coef:0} = {
324 0.076290000 1.00000000
325 })
326 ]
327%
328% BASIS SET: (11s,7p) -> [6s,4p]
329 silicon: "DZ (Dunning)": [
330 (type: [am = s]
331 {exp coef:0} = {
332 26740.000000000 0.00258300
333 4076.000000000 0.01923700
334 953.300000000 0.09384300
335 274.600000000 0.34123500
336 90.680000000 0.64167500
337 })
338 (type: [am = s]
339 {exp coef:0} = {
340 90.680000000 0.12143900
341 33.530000000 0.65314300
342 13.460000000 0.27762400
343 })
344 (type: [am = s]
345 {exp coef:0} = {
346 4.051000000 1.00000000
347 })
348 (type: [am = s]
349 {exp coef:0} = {
350 1.484000000 1.00000000
351 })
352 (type: [am = s]
353 {exp coef:0} = {
354 0.270400000 1.00000000
355 })
356 (type: [am = s]
357 {exp coef:0} = {
358 0.099320000 1.00000000
359 })
360 (type: [am = p]
361 {exp coef:0} = {
362 163.700000000 0.01149800
363 38.350000000 0.07772600
364 12.020000000 0.26359500
365 4.185000000 0.75826900
366 })
367 (type: [am = p]
368 {exp coef:0} = {
369 4.185000000 -1.17304500
370 1.483000000 1.43833500
371 })
372 (type: [am = p]
373 {exp coef:0} = {
374 0.335000000 1.00000000
375 })
376 (type: [am = p]
377 {exp coef:0} = {
378 0.096990000 1.00000000
379 })
380 ]
381%
382% BASIS SET: (11s,7p) -> [6s,4p]
383 phosphorus: "DZ (Dunning)": [
384 (type: [am = s]
385 {exp coef:0} = {
386 30630.000000000 0.00261900
387 4684.000000000 0.01947900
388 1094.000000000 0.09520700
389 315.300000000 0.34574200
390 104.100000000 0.63628800
391 })
392 (type: [am = s]
393 {exp coef:0} = {
394 104.100000000 0.13070600
395 38.420000000 0.65027400
396 15.450000000 0.27230800
397 })
398 (type: [am = s]
399 {exp coef:0} = {
400 4.656000000 1.00000000
401 })
402 (type: [am = s]
403 {exp coef:0} = {
404 1.759000000 1.00000000
405 })
406 (type: [am = s]
407 {exp coef:0} = {
408 0.340900000 1.00000000
409 })
410 (type: [am = s]
411 {exp coef:0} = {
412 0.123800000 1.00000000
413 })
414 (type: [am = p]
415 {exp coef:0} = {
416 187.700000000 0.01315800
417 43.630000000 0.09049400
418 13.600000000 0.30505400
419 4.766000000 0.71357900
420 })
421 (type: [am = p]
422 {exp coef:0} = {
423 4.766000000 -0.79257300
424 1.743000000 1.42998700
425 })
426 (type: [am = p]
427 {exp coef:0} = {
428 0.419200000 1.00000000
429 })
430 (type: [am = p]
431 {exp coef:0} = {
432 0.124500000 1.00000000
433 })
434 ]
435%
436% BASIS SET: (11s,7p) -> [6s,4p]
437 sulfur: "DZ (Dunning)": [
438 (type: [am = s]
439 {exp coef:0} = {
440 35710.000000000 0.00256500
441 5397.000000000 0.01940500
442 1250.000000000 0.09559500
443 359.900000000 0.34579300
444 119.200000000 0.63579400
445 })
446 (type: [am = s]
447 {exp coef:0} = {
448 119.200000000 0.13009600
449 43.980000000 0.65130100
450 17.630000000 0.27195500
451 })
452 (type: [am = s]
453 {exp coef:0} = {
454 5.420000000 1.00000000
455 })
456 (type: [am = s]
457 {exp coef:0} = {
458 2.074000000 1.00000000
459 })
460 (type: [am = s]
461 {exp coef:0} = {
462 0.424600000 1.00000000
463 })
464 (type: [am = s]
465 {exp coef:0} = {
466 0.151900000 1.00000000
467 })
468 (type: [am = p]
469 {exp coef:0} = {
470 212.900000000 0.01409100
471 49.600000000 0.09668500
472 15.520000000 0.32387400
473 5.476000000 0.69175600
474 })
475 (type: [am = p]
476 {exp coef:0} = {
477 5.476000000 -0.62673700
478 2.044000000 1.37705100
479 })
480 (type: [am = p]
481 {exp coef:0} = {
482 0.521800000 1.00000000
483 })
484 (type: [am = p]
485 {exp coef:0} = {
486 0.150600000 1.00000000
487 })
488 ]
489%
490% BASIS SET: (11s,7p) -> [6s,4p]
491 chlorine: "DZ (Dunning)": [
492 (type: [am = s]
493 {exp coef:0} = {
494 40850.000000000 0.00253200
495 6179.000000000 0.01920700
496 1425.000000000 0.09525700
497 409.200000000 0.34558900
498 135.500000000 0.63640100
499 })
500 (type: [am = s]
501 {exp coef:0} = {
502 135.500000000 0.12095600
503 50.130000000 0.64851100
504 20.210000000 0.27548700
505 })
506 (type: [am = s]
507 {exp coef:0} = {
508 6.283000000 1.00000000
509 })
510 (type: [am = s]
511 {exp coef:0} = {
512 2.460000000 1.00000000
513 })
514 (type: [am = s]
515 {exp coef:0} = {
516 0.527100000 1.00000000
517 })
518 (type: [am = s]
519 {exp coef:0} = {
520 0.188400000 1.00000000
521 })
522 (type: [am = p]
523 {exp coef:0} = {
524 240.800000000 0.01459500
525 56.560000000 0.09904700
526 17.850000000 0.33046200
527 6.350000000 0.68287400
528 })
529 (type: [am = p]
530 {exp coef:0} = {
531 6.350000000 -0.56178500
532 2.403000000 1.35190100
533 })
534 (type: [am = p]
535 {exp coef:0} = {
536 0.641000000 1.00000000
537 })
538 (type: [am = p]
539 {exp coef:0} = {
540 0.183800000 1.00000000
541 })
542 ]
543)
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