source: ThirdParty/mpqc_open/lib/basis/3-21PPg.kv@ 4e8108

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck 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 PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 4e8108 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: 13.6 KB
Line 
1%BASIS "3-21++G" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5% H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980)
6%Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
7% J. Am. Chem. Soc. 104, 2797 (1983).
8% K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
9%Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
10%Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987).
11% Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987).
12%Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets.
13% E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995)
14%Elements Reference
15%-------- ----------
16%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
17% (1983).
18%
19%
20% BASIS SET: (3s) -> [2s]
21 hydrogen: "3-21++G": [
22 (type: [am = s]
23 {exp coef:0} = {
24 5.447178000 0.15628500
25 0.824547000 0.90469100
26 })
27 (type: [am = s]
28 {exp coef:0} = {
29 0.183192000 1.00000000
30 })
31% AUGMENTING FUNCTIONS: (Diffuse s)
32 (type: [am = s]
33 {exp coef:0} = {
34 0.03600000 1.00000000
35 })
36 ]
37%
38% BASIS SET: (3s) -> [2s]
39 helium: "3-21++G": [
40 (type: [am = s]
41 {exp coef:0} = {
42 13.626700000 0.17523000
43 1.999350000 0.89348300
44 })
45 (type: [am = s]
46 {exp coef:0} = {
47 0.382993000 1.00000000
48 })
49 ]
50%
51% BASIS SET: (6s,3p) -> [3s,2p]
52 lithium: "3-21++G": [
53 (type: [am = s]
54 {exp coef:0} = {
55 36.838200000 0.06966860
56 5.481720000 0.38134600
57 1.113270000 0.68170200
58 })
59 (type: [am = p am = s]
60 {exp coef:1 coef:0} = {
61 0.540205000 -0.26312700 0.16154600
62 0.102255000 1.14339000 0.91566300
63 })
64 (type: [am = p am = s]
65 {exp coef:1 coef:0} = {
66 0.028565000 1.00000000 1.00000000
67 })
68% AUGMENTING FUNCTIONS: (Diffuse sp)
69 (type: [am = p am = s]
70 {exp coef:1 coef:0} = {
71 0.00740000 1.00000000 1.00000000
72 })
73 ]
74%
75% BASIS SET: (6s,3p) -> [3s,2p]
76 beryllium: "3-21++G": [
77 (type: [am = s]
78 {exp coef:0} = {
79 71.887600000 0.06442630
80 10.728900000 0.36609600
81 2.222050000 0.69593400
82 })
83 (type: [am = p am = s]
84 {exp coef:1 coef:0} = {
85 1.295480000 -0.42106400 0.20513200
86 0.268881000 1.22407000 0.88252800
87 })
88 (type: [am = p am = s]
89 {exp coef:1 coef:0} = {
90 0.077350000 1.00000000 1.00000000
91 })
92% AUGMENTING FUNCTIONS: (Diffuse sp)
93 (type: [am = p am = s]
94 {exp coef:1 coef:0} = {
95 0.02070000 1.00000000 1.00000000
96 })
97 ]
98%
99% BASIS SET: (6s,3p) -> [3s,2p]
100 boron: "3-21++G": [
101 (type: [am = s]
102 {exp coef:0} = {
103 116.434000000 0.06296050
104 17.431400000 0.36330400
105 3.680160000 0.69725500
106 })
107 (type: [am = p am = s]
108 {exp coef:1 coef:0} = {
109 2.281870000 -0.36866200 0.23115200
110 0.465248000 1.19944000 0.86676400
111 })
112 (type: [am = p am = s]
113 {exp coef:1 coef:0} = {
114 0.124328000 1.00000000 1.00000000
115 })
116% AUGMENTING FUNCTIONS: (Diffuse sp)
117 (type: [am = p am = s]
118 {exp coef:1 coef:0} = {
119 0.03150000 1.00000000 1.00000000
120 })
121 ]
122%
123% BASIS SET: (6s,3p) -> [3s,2p]
124 carbon: "3-21++G": [
125 (type: [am = s]
126 {exp coef:0} = {
127 172.256000000 0.06176690
128 25.910900000 0.35879400
129 5.533350000 0.70071300
130 })
131 (type: [am = p am = s]
132 {exp coef:1 coef:0} = {
133 3.664980000 -0.39589700 0.23646000
134 0.770545000 1.21584000 0.86061900
135 })
136 (type: [am = p am = s]
137 {exp coef:1 coef:0} = {
138 0.195857000 1.00000000 1.00000000
139 })
140% AUGMENTING FUNCTIONS: (Diffuse sp)
141 (type: [am = p am = s]
142 {exp coef:1 coef:0} = {
143 0.04380000 1.00000000 1.00000000
144 })
145 ]
146%
147% BASIS SET: (6s,3p) -> [3s,2p]
148 nitrogen: "3-21++G": [
149 (type: [am = s]
150 {exp coef:0} = {
151 242.766000000 0.05986570
152 36.485100000 0.35295500
153 7.814490000 0.70651300
154 })
155 (type: [am = p am = s]
156 {exp coef:1 coef:0} = {
157 5.425220000 -0.41330100 0.23797200
158 1.149150000 1.22442000 0.85895300
159 })
160 (type: [am = p am = s]
161 {exp coef:1 coef:0} = {
162 0.283205000 1.00000000 1.00000000
163 })
164% AUGMENTING FUNCTIONS: (Diffuse sp)
165 (type: [am = p am = s]
166 {exp coef:1 coef:0} = {
167 0.06390000 1.00000000 1.00000000
168 })
169 ]
170%
171% BASIS SET: (6s,3p) -> [3s,2p]
172 oxygen: "3-21++G": [
173 (type: [am = s]
174 {exp coef:0} = {
175 322.037000000 0.05923940
176 48.430800000 0.35150000
177 10.420600000 0.70765800
178 })
179 (type: [am = p am = s]
180 {exp coef:1 coef:0} = {
181 7.402940000 -0.40445300 0.24458600
182 1.576200000 1.22156000 0.85395500
183 })
184 (type: [am = p am = s]
185 {exp coef:1 coef:0} = {
186 0.373684000 1.00000000 1.00000000
187 })
188% AUGMENTING FUNCTIONS: (Diffuse sp)
189 (type: [am = p am = s]
190 {exp coef:1 coef:0} = {
191 0.08450000 1.00000000 1.00000000
192 })
193 ]
194%
195% BASIS SET: (6s,3p) -> [3s,2p]
196 fluorine: "3-21++G": [
197 (type: [am = s]
198 {exp coef:0} = {
199 413.801000000 0.05854830
200 62.244600000 0.34930800
201 13.434000000 0.70963200
202 })
203 (type: [am = p am = s]
204 {exp coef:1 coef:0} = {
205 9.777590000 -0.40732700 0.24668000
206 2.086170000 1.22314000 0.85232100
207 })
208 (type: [am = p am = s]
209 {exp coef:1 coef:0} = {
210 0.482383000 1.00000000 1.00000000
211 })
212% AUGMENTING FUNCTIONS: (Diffuse sp)
213 (type: [am = p am = s]
214 {exp coef:1 coef:0} = {
215 0.10760000 1.00000000 1.00000000
216 })
217 ]
218%
219% BASIS SET: (6s,3p) -> [3s,2p]
220 neon: "3-21++G": [
221 (type: [am = s]
222 {exp coef:0} = {
223 515.724000000 0.05814300
224 77.653800000 0.34795100
225 16.813600000 0.71071400
226 })
227 (type: [am = p am = s]
228 {exp coef:1 coef:0} = {
229 12.483000000 -0.40992200 0.24746000
230 2.664510000 1.22431000 0.85174300
231 })
232 (type: [am = p am = s]
233 {exp coef:1 coef:0} = {
234 0.606250000 1.00000000 1.00000000
235 })
236% AUGMENTING FUNCTIONS: (Diffuse sp)
237 (type: [am = p am = s]
238 {exp coef:1 coef:0} = {
239 0.13000000 1.00000000 1.00000000
240 })
241 ]
242%
243% BASIS SET: (9s,6p) -> [4s,3p]
244 sodium: "3-21++G": [
245 (type: [am = s]
246 {exp coef:0} = {
247 547.613000000 0.06749110
248 82.067800000 0.39350500
249 17.691700000 0.66560500
250 })
251 (type: [am = p am = s]
252 {exp coef:1 coef:0} = {
253 17.540700000 -0.11193700 0.12823300
254 3.793980000 0.25465400 0.47153300
255 0.906441000 0.84441700 0.60427300
256 })
257 (type: [am = p am = s]
258 {exp coef:1 coef:0} = {
259 0.501824000 -0.21966000 0.00906650
260 0.060945800 1.08912000 0.99720200
261 })
262 (type: [am = p am = s]
263 {exp coef:1 coef:0} = {
264 0.024434900 1.00000000 1.00000000
265 })
266% AUGMENTING FUNCTIONS: (Diffuse sp)
267 (type: [am = p am = s]
268 {exp coef:1 coef:0} = {
269 0.00760000 1.00000000 1.00000000
270 })
271 ]
272%
273% BASIS SET: (9s,6p) -> [4s,3p]
274 magnesium: "3-21++G": [
275 (type: [am = s]
276 {exp coef:0} = {
277 652.841000000 0.06759820
278 98.380500000 0.39177800
279 21.299600000 0.66666100
280 })
281 (type: [am = p am = s]
282 {exp coef:1 coef:0} = {
283 23.372700000 -0.11024600 0.12101400
284 5.199530000 0.18411900 0.46281000
285 1.315080000 0.89639900 0.60690700
286 })
287 (type: [am = p am = s]
288 {exp coef:1 coef:0} = {
289 0.611349000 -0.36110100 0.02426330
290 0.141841000 1.21505000 0.98667300
291 })
292 (type: [am = p am = s]
293 {exp coef:1 coef:0} = {
294 0.046401100 1.00000000 1.00000000
295 })
296% AUGMENTING FUNCTIONS: (Diffuse sp)
297 (type: [am = p am = s]
298 {exp coef:1 coef:0} = {
299 0.01460000 1.00000000 1.00000000
300 })
301 ]
302%
303% BASIS SET: (9s,6p) -> [4s,3p]
304 aluminum: "3-21++G": [
305 (type: [am = s]
306 {exp coef:0} = {
307 775.737000000 0.06683470
308 116.952000000 0.38906100
309 25.332600000 0.66946800
310 })
311 (type: [am = p am = s]
312 {exp coef:1 coef:0} = {
313 29.479600000 -0.10790200 0.11757400
314 6.633140000 0.14624500 0.46117400
315 1.726750000 0.92373000 0.60553500
316 })
317 (type: [am = p am = s]
318 {exp coef:1 coef:0} = {
319 0.946160000 -0.32032700 0.05193830
320 0.202506000 1.18412000 0.97266000
321 })
322 (type: [am = p am = s]
323 {exp coef:1 coef:0} = {
324 0.063908800 1.00000000 1.00000000
325 })
326% AUGMENTING FUNCTIONS: (Diffuse sp)
327 (type: [am = p am = s]
328 {exp coef:1 coef:0} = {
329 0.03180000 1.00000000 1.00000000
330 })
331 ]
332%
333% BASIS SET: (9s,6p) -> [4s,3p]
334 silicon: "3-21++G": [
335 (type: [am = s]
336 {exp coef:0} = {
337 910.655000000 0.06608230
338 137.336000000 0.38622900
339 29.760100000 0.67238000
340 })
341 (type: [am = p am = s]
342 {exp coef:1 coef:0} = {
343 36.671600000 -0.10451100 0.11335500
344 8.317290000 0.10741000 0.45757800
345 2.216450000 0.95144600 0.60742700
346 })
347 (type: [am = p am = s]
348 {exp coef:1 coef:0} = {
349 1.079130000 -0.37610800 0.06710300
350 0.302422000 1.25165000 0.95688300
351 })
352 (type: [am = p am = s]
353 {exp coef:1 coef:0} = {
354 0.093339200 1.00000000 1.00000000
355 })
356% AUGMENTING FUNCTIONS: (Diffuse sp)
357 (type: [am = p am = s]
358 {exp coef:1 coef:0} = {
359 0.03310000 1.00000000 1.00000000
360 })
361 ]
362%
363% BASIS SET: (9s,6p) -> [4s,3p]
364 phosphorus: "3-21++G": [
365 (type: [am = s]
366 {exp coef:0} = {
367 1054.900000000 0.06554100
368 159.195000000 0.38403600
369 34.530400000 0.67454100
370 })
371 (type: [am = p am = s]
372 {exp coef:1 coef:0} = {
373 44.286600000 -0.10213000 0.11085100
374 10.101900000 0.08159200 0.45649500
375 2.739970000 0.96978800 0.60693600
376 })
377 (type: [am = p am = s]
378 {exp coef:1 coef:0} = {
379 1.218650000 -0.37149500 0.09158200
380 0.395546000 1.27099000 0.93492400
381 })
382 (type: [am = p am = s]
383 {exp coef:1 coef:0} = {
384 0.122811000 1.00000000 1.00000000
385 })
386% AUGMENTING FUNCTIONS: (Diffuse sp)
387 (type: [am = p am = s]
388 {exp coef:1 coef:0} = {
389 0.03480000 1.00000000 1.00000000
390 })
391 ]
392%
393% BASIS SET: (9s,6p) -> [4s,3p]
394 sulfur: "3-21++G": [
395 (type: [am = s]
396 {exp coef:0} = {
397 1210.620000000 0.06500700
398 182.747000000 0.38204000
399 39.667300000 0.67654500
400 })
401 (type: [am = p am = s]
402 {exp coef:1 coef:0} = {
403 52.223600000 -0.10031000 0.10964600
404 11.962900000 0.06508800 0.45764900
405 3.289110000 0.98145500 0.60426100
406 })
407 (type: [am = p am = s]
408 {exp coef:1 coef:0} = {
409 1.223840000 -0.28608900 0.16477700
410 0.457303000 1.22806000 0.87085500
411 })
412 (type: [am = p am = s]
413 {exp coef:1 coef:0} = {
414 0.142269000 1.00000000 1.00000000
415 })
416% AUGMENTING FUNCTIONS: (Diffuse sp)
417 (type: [am = p am = s]
418 {exp coef:1 coef:0} = {
419 0.04050000 1.00000000 1.00000000
420 })
421 ]
422%
423% BASIS SET: (9s,6p) -> [4s,3p]
424 chlorine: "3-21++G": [
425 (type: [am = s]
426 {exp coef:0} = {
427 1376.400000000 0.06458270
428 207.857000000 0.38036300
429 45.155400000 0.67819000
430 })
431 (type: [am = p am = s]
432 {exp coef:1 coef:0} = {
433 60.801400000 -0.09876390 0.10859800
434 13.976500000 0.05113380 0.45868200
435 3.887100000 0.99133700 0.60196200
436 })
437 (type: [am = p am = s]
438 {exp coef:1 coef:0} = {
439 1.352990000 -0.22240100 0.21921600
440 0.526955000 1.18252000 0.82232100
441 })
442 (type: [am = p am = s]
443 {exp coef:1 coef:0} = {
444 0.166714000 1.00000000 1.00000000
445 })
446% AUGMENTING FUNCTIONS: (Diffuse sp)
447 (type: [am = p am = s]
448 {exp coef:1 coef:0} = {
449 0.04830000 1.00000000 1.00000000
450 })
451 ]
452%
453% BASIS SET: (9s,6p) -> [4s,3p]
454 argon: "3-21++G": [
455 (type: [am = s]
456 {exp coef:0} = {
457 1553.710000000 0.06417070
458 234.678000000 0.37879700
459 51.012100000 0.67975200
460 })
461 (type: [am = p am = s]
462 {exp coef:1 coef:0} = {
463 70.045300000 -0.09746610 0.10761900
464 16.147300000 0.03905690 0.45957600
465 4.534920000 0.99991600 0.60004100
466 })
467 (type: [am = p am = s]
468 {exp coef:1 coef:0} = {
469 1.542090000 -0.17686600 0.25568700
470 0.607267000 1.14690000 0.78984200
471 })
472 (type: [am = p am = s]
473 {exp coef:1 coef:0} = {
474 0.195373000 1.00000000 1.00000000
475 })
476% AUGMENTING FUNCTIONS: (Diffuse sp)
477 (type: [am = p am = s]
478 {exp coef:1 coef:0} = {
479 0.06000000 1.00000000 1.00000000
480 })
481 ]
482)
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