source: ThirdParty/mpqc_open/lib/basis/dzp_LdunningR.kv@ 536b13

Action_Thermostats Add_AtomRandomPerturbation Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 536b13 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: 14.6 KB
RevLine 
[0b990d]1%BASIS "DZP (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% H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
7% THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
8% Si - Cl: E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
9%
10%
11% BASIS SET: (4s) -> [2s]
12 hydrogen: "DZP (Dunning)": [
13 (type: [am = s]
14 {exp coef:0} = {
15 19.240600000 0.03282800
16 2.899200000 0.23120800
17 0.653400000 0.81723800
18 })
19 (type: [am = s]
20 {exp coef:0} = {
21 0.177600000 1.00000000
22 })
23% AUGMENTING FUNCTIONS: (1p)
24 (type: [am = p]
25 {exp coef:0} = {
26 1.00000000 1.00000000
27 })
28 ]
29%
30% BASIS SET: (9s,4p) -> [4s,2p]
31 lithium: "DZP (Dunning)": [
32 (type: [am = s]
33 {exp coef:0} = {
34 921.300000000 0.00136700
35 138.700000000 0.01042500
36 31.940000000 0.04985900
37 9.353000000 0.16070100
38 3.158000000 0.34460400
39 1.157000000 0.42519700
40 })
41 (type: [am = s]
42 {exp coef:0} = {
43 0.444600000 1.00000000
44 })
45 (type: [am = s]
46 {exp coef:0} = {
47 0.076660000 1.00000000
48 })
49 (type: [am = s]
50 {exp coef:0} = {
51 0.028640000 1.00000000
52 })
53 (type: [am = p]
54 {exp coef:0} = {
55 1.488000000 0.03877000
56 0.266700000 0.23625700
57 0.072010000 0.83044800
58 })
59 (type: [am = p]
60 {exp coef:0} = {
61 0.023700000 1.00000000
62 })
63% AUGMENTING FUNCTIONS: (1d)
64 (type: [am = d]
65 {exp coef:0} = {
66 0.20000000 1.00000000
67 })
68 ]
69%
70% BASIS SET: (9s,5p) -> [4s,2p]
71 boron: "DZP (Dunning)": [
72 (type: [am = s]
73 {exp coef:0} = {
74 2788.410000000 0.00212200
75 419.039000000 0.01617100
76 96.468300000 0.07835600
77 28.069400000 0.26325000
78 9.376000000 0.59672900
79 1.305700000 0.23039700
80 })
81 (type: [am = s]
82 {exp coef:0} = {
83 3.406200000 1.00000000
84 })
85 (type: [am = s]
86 {exp coef:0} = {
87 0.324500000 1.00000000
88 })
89 (type: [am = s]
90 {exp coef:0} = {
91 0.102200000 1.00000000
92 })
93 (type: [am = p]
94 {exp coef:0} = {
95 11.341300000 0.01798700
96 2.436000000 0.11033900
97 0.683600000 0.38311100
98 0.213400000 0.64786000
99 })
100 (type: [am = p]
101 {exp coef:0} = {
102 0.070100000 1.00000000
103 })
104% AUGMENTING FUNCTIONS: (1d)
105 (type: [am = d]
106 {exp coef:0} = {
107 0.70000000 1.00000000
108 })
109 ]
110%
111% BASIS SET: (9s,5p) -> [4s,2p]
112 carbon: "DZP (Dunning)": [
113 (type: [am = s]
114 {exp coef:0} = {
115 4232.610000000 0.00202900
116 634.882000000 0.01553500
117 146.097000000 0.07541100
118 42.497400000 0.25712100
119 14.189200000 0.59655500
120 1.966600000 0.24251700
121 })
122 (type: [am = s]
123 {exp coef:0} = {
124 5.147700000 1.00000000
125 })
126 (type: [am = s]
127 {exp coef:0} = {
128 0.496200000 1.00000000
129 })
130 (type: [am = s]
131 {exp coef:0} = {
132 0.153300000 1.00000000
133 })
134 (type: [am = p]
135 {exp coef:0} = {
136 18.155700000 0.01853400
137 3.986400000 0.11544200
138 1.142900000 0.38620600
139 0.359400000 0.64008900
140 })
141 (type: [am = p]
142 {exp coef:0} = {
143 0.114600000 1.00000000
144 })
145% AUGMENTING FUNCTIONS: (1d)
146 (type: [am = d]
147 {exp coef:0} = {
148 0.75000000 1.00000000
149 })
150 ]
151%
152% BASIS SET: (9s,5p) -> [4s,2p]
153 nitrogen: "DZP (Dunning)": [
154 (type: [am = s]
155 {exp coef:0} = {
156 5909.440000000 0.00200400
157 887.451000000 0.01531000
158 204.749000000 0.07429300
159 59.837600000 0.25336400
160 19.998100000 0.60057600
161 2.686000000 0.24511100
162 })
163 (type: [am = s]
164 {exp coef:0} = {
165 7.192700000 1.00000000
166 })
167 (type: [am = s]
168 {exp coef:0} = {
169 0.700000000 1.00000000
170 })
171 (type: [am = s]
172 {exp coef:0} = {
173 0.213300000 1.00000000
174 })
175 (type: [am = p]
176 {exp coef:0} = {
177 26.786000000 0.01825700
178 5.956400000 0.11640700
179 1.707400000 0.39011100
180 0.531400000 0.63722100
181 })
182 (type: [am = p]
183 {exp coef:0} = {
184 0.165400000 1.00000000
185 })
186% AUGMENTING FUNCTIONS: (1d)
187 (type: [am = d]
188 {exp coef:0} = {
189 0.80000000 1.00000000
190 })
191 ]
192%
193% BASIS SET: (9s,5p) -> [4s,2p]
194 oxygen: "DZP (Dunning)": [
195 (type: [am = s]
196 {exp coef:0} = {
197 7816.540000000 0.00203100
198 1175.820000000 0.01543600
199 273.188000000 0.07377100
200 81.169600000 0.24760600
201 27.183600000 0.61183200
202 3.413600000 0.24120500
203 })
204 (type: [am = s]
205 {exp coef:0} = {
206 9.532200000 1.00000000
207 })
208 (type: [am = s]
209 {exp coef:0} = {
210 0.939800000 1.00000000
211 })
212 (type: [am = s]
213 {exp coef:0} = {
214 0.284600000 1.00000000
215 })
216 (type: [am = p]
217 {exp coef:0} = {
218 35.183200000 0.01958000
219 7.904000000 0.12418900
220 2.305100000 0.39472700
221 0.717100000 0.62737500
222 })
223 (type: [am = p]
224 {exp coef:0} = {
225 0.213700000 1.00000000
226 })
227% AUGMENTING FUNCTIONS: (1d)
228 (type: [am = d]
229 {exp coef:0} = {
230 0.85000000 1.00000000
231 })
232 ]
233%
234% BASIS SET: (9s,5p) -> [4s,2p]
235 fluorine: "DZP (Dunning)": [
236 (type: [am = s]
237 {exp coef:0} = {
238 9994.790000000 0.00201700
239 1506.030000000 0.01529500
240 350.269000000 0.07311000
241 104.053000000 0.24642000
242 34.843200000 0.61259300
243 4.368800000 0.24248900
244 })
245 (type: [am = s]
246 {exp coef:0} = {
247 12.216400000 1.00000000
248 })
249 (type: [am = s]
250 {exp coef:0} = {
251 1.207800000 1.00000000
252 })
253 (type: [am = s]
254 {exp coef:0} = {
255 0.363400000 1.00000000
256 })
257 (type: [am = p]
258 {exp coef:0} = {
259 44.355500000 0.02086800
260 10.082000000 0.13009200
261 2.995900000 0.39621900
262 0.938300000 0.62036800
263 })
264 (type: [am = p]
265 {exp coef:0} = {
266 0.273300000 1.00000000
267 })
268% AUGMENTING FUNCTIONS: (1d)
269 (type: [am = d]
270 {exp coef:0} = {
271 0.90000000 1.00000000
272 })
273 ]
274%
275% BASIS SET: (9s,5p) -> [4s,2p]
276 neon: "DZP (Dunning)": [
277 (type: [am = s]
278 {exp coef:0} = {
279 12100.000000000 0.00120000
280 1821.000000000 0.00909200
281 432.800000000 0.04130500
282 132.500000000 0.13786700
283 43.770000000 0.36243300
284 14.910000000 0.47224700
285 5.127000000 0.13003500
286 })
287 (type: [am = s]
288 {exp coef:0} = {
289 14.910000000 1.00000000
290 })
291 (type: [am = s]
292 {exp coef:0} = {
293 1.491000000 1.00000000
294 })
295 (type: [am = s]
296 {exp coef:0} = {
297 0.446800000 1.00000000
298 })
299 (type: [am = p]
300 {exp coef:0} = {
301 56.450000000 0.02087500
302 12.920000000 0.13003200
303 3.865000000 0.39567900
304 1.203000000 0.62145000
305 })
306 (type: [am = p]
307 {exp coef:0} = {
308 0.344400000 1.00000000
309 })
310% AUGMENTING FUNCTIONS: (1d)
311 (type: [am = d]
312 {exp coef:0} = {
313 0.95000000 1.00000000
314 })
315 ]
316%
317% BASIS SET: (11s,7p) -> [6s,4p]
318 aluminum: "DZP (Dunning)": [
319 (type: [am = s]
320 {exp coef:0} = {
321 23490.000000000 0.00250900
322 3548.000000000 0.01898600
323 823.500000000 0.09291400
324 237.700000000 0.33593500
325 78.600000000 0.64739100
326 })
327 (type: [am = s]
328 {exp coef:0} = {
329 78.600000000 0.11193700
330 29.050000000 0.65597600
331 11.620000000 0.28334900
332 })
333 (type: [am = s]
334 {exp coef:0} = {
335 3.465000000 1.00000000
336 })
337 (type: [am = s]
338 {exp coef:0} = {
339 1.233000000 1.00000000
340 })
341 (type: [am = s]
342 {exp coef:0} = {
343 0.201800000 1.00000000
344 })
345 (type: [am = s]
346 {exp coef:0} = {
347 0.078050000 1.00000000
348 })
349 (type: [am = p]
350 {exp coef:0} = {
351 141.500000000 0.01788200
352 33.220000000 0.12037500
353 10.390000000 0.41158000
354 3.593000000 0.59535300
355 })
356 (type: [am = p]
357 {exp coef:0} = {
358 3.593000000 0.21175800
359 1.242000000 0.83779500
360 })
361 (type: [am = p]
362 {exp coef:0} = {
363 0.304000000 1.00000000
364 })
365 (type: [am = p]
366 {exp coef:0} = {
367 0.076290000 1.00000000
368 })
369% AUGMENTING FUNCTIONS: (1d)
370 (type: [am = d]
371 {exp coef:0} = {
372 0.32500000 1.00000000
373 })
374 ]
375%
376% BASIS SET: (11s,7p) -> [6s,4p]
377 silicon: "DZP (Dunning)": [
378 (type: [am = s]
379 {exp coef:0} = {
380 26740.000000000 0.00258300
381 4076.000000000 0.01923700
382 953.300000000 0.09384300
383 274.600000000 0.34123500
384 90.680000000 0.64167500
385 })
386 (type: [am = s]
387 {exp coef:0} = {
388 90.680000000 0.12143900
389 33.530000000 0.65314300
390 13.460000000 0.27762400
391 })
392 (type: [am = s]
393 {exp coef:0} = {
394 4.051000000 1.00000000
395 })
396 (type: [am = s]
397 {exp coef:0} = {
398 1.484000000 1.00000000
399 })
400 (type: [am = s]
401 {exp coef:0} = {
402 0.270400000 1.00000000
403 })
404 (type: [am = s]
405 {exp coef:0} = {
406 0.099320000 1.00000000
407 })
408 (type: [am = p]
409 {exp coef:0} = {
410 163.700000000 0.01149800
411 38.350000000 0.07772600
412 12.020000000 0.26359500
413 4.185000000 0.75826900
414 })
415 (type: [am = p]
416 {exp coef:0} = {
417 4.185000000 -1.17304500
418 1.483000000 1.43833500
419 })
420 (type: [am = p]
421 {exp coef:0} = {
422 0.335000000 1.00000000
423 })
424 (type: [am = p]
425 {exp coef:0} = {
426 0.096990000 1.00000000
427 })
428% AUGMENTING FUNCTIONS: (1d)
429 (type: [am = d]
430 {exp coef:0} = {
431 0.55000000 1.00000000
432 })
433 ]
434%
435% BASIS SET: (11s,7p) -> [6s,4p]
436 phosphorus: "DZP (Dunning)": [
437 (type: [am = s]
438 {exp coef:0} = {
439 30630.000000000 0.00261900
440 4684.000000000 0.01947900
441 1094.000000000 0.09520700
442 315.300000000 0.34574200
443 104.100000000 0.63628800
444 })
445 (type: [am = s]
446 {exp coef:0} = {
447 104.100000000 0.13070600
448 38.420000000 0.65027400
449 15.450000000 0.27230800
450 })
451 (type: [am = s]
452 {exp coef:0} = {
453 4.656000000 1.00000000
454 })
455 (type: [am = s]
456 {exp coef:0} = {
457 1.759000000 1.00000000
458 })
459 (type: [am = s]
460 {exp coef:0} = {
461 0.340900000 1.00000000
462 })
463 (type: [am = s]
464 {exp coef:0} = {
465 0.123800000 1.00000000
466 })
467 (type: [am = p]
468 {exp coef:0} = {
469 187.700000000 0.01315800
470 43.630000000 0.09049400
471 13.600000000 0.30505400
472 4.766000000 0.71357900
473 })
474 (type: [am = p]
475 {exp coef:0} = {
476 4.766000000 -0.79257300
477 1.743000000 1.42998700
478 })
479 (type: [am = p]
480 {exp coef:0} = {
481 0.419200000 1.00000000
482 })
483 (type: [am = p]
484 {exp coef:0} = {
485 0.124500000 1.00000000
486 })
487% AUGMENTING FUNCTIONS: (1d)
488 (type: [am = d]
489 {exp coef:0} = {
490 0.60000000 1.00000000
491 })
492 ]
493%
494% BASIS SET: (11s,7p) -> [6s,4p]
495 sulfur: "DZP (Dunning)": [
496 (type: [am = s]
497 {exp coef:0} = {
498 35710.000000000 0.00256500
499 5397.000000000 0.01940500
500 1250.000000000 0.09559500
501 359.900000000 0.34579300
502 119.200000000 0.63579400
503 })
504 (type: [am = s]
505 {exp coef:0} = {
506 119.200000000 0.13009600
507 43.980000000 0.65130100
508 17.630000000 0.27195500
509 })
510 (type: [am = s]
511 {exp coef:0} = {
512 5.420000000 1.00000000
513 })
514 (type: [am = s]
515 {exp coef:0} = {
516 2.074000000 1.00000000
517 })
518 (type: [am = s]
519 {exp coef:0} = {
520 0.424600000 1.00000000
521 })
522 (type: [am = s]
523 {exp coef:0} = {
524 0.151900000 1.00000000
525 })
526 (type: [am = p]
527 {exp coef:0} = {
528 212.900000000 0.01409100
529 49.600000000 0.09668500
530 15.520000000 0.32387400
531 5.476000000 0.69175600
532 })
533 (type: [am = p]
534 {exp coef:0} = {
535 5.476000000 -0.62673700
536 2.044000000 1.37705100
537 })
538 (type: [am = p]
539 {exp coef:0} = {
540 0.521800000 1.00000000
541 })
542 (type: [am = p]
543 {exp coef:0} = {
544 0.150600000 1.00000000
545 })
546% AUGMENTING FUNCTIONS: (1d)
547 (type: [am = d]
548 {exp coef:0} = {
549 0.70000000 1.00000000
550 })
551 ]
552%
553% BASIS SET: (11s,7p) -> [6s,4p]
554 chlorine: "DZP (Dunning)": [
555 (type: [am = s]
556 {exp coef:0} = {
557 40850.000000000 0.00253200
558 6179.000000000 0.01920700
559 1425.000000000 0.09525700
560 409.200000000 0.34558900
561 135.500000000 0.63640100
562 })
563 (type: [am = s]
564 {exp coef:0} = {
565 135.500000000 0.12095600
566 50.130000000 0.64851100
567 20.210000000 0.27548700
568 })
569 (type: [am = s]
570 {exp coef:0} = {
571 6.283000000 1.00000000
572 })
573 (type: [am = s]
574 {exp coef:0} = {
575 2.460000000 1.00000000
576 })
577 (type: [am = s]
578 {exp coef:0} = {
579 0.527100000 1.00000000
580 })
581 (type: [am = s]
582 {exp coef:0} = {
583 0.188400000 1.00000000
584 })
585 (type: [am = p]
586 {exp coef:0} = {
587 240.800000000 0.01459500
588 56.560000000 0.09904700
589 17.850000000 0.33046200
590 6.350000000 0.68287400
591 })
592 (type: [am = p]
593 {exp coef:0} = {
594 6.350000000 -0.56178500
595 2.403000000 1.35190100
596 })
597 (type: [am = p]
598 {exp coef:0} = {
599 0.641000000 1.00000000
600 })
601 (type: [am = p]
602 {exp coef:0} = {
603 0.183800000 1.00000000
604 })
605% AUGMENTING FUNCTIONS: (1d)
606 (type: [am = d]
607 {exp coef:0} = {
608 0.75000000 1.00000000
609 })
610 ]
611)
Note: See TracBrowser for help on using the repository browser.