source: ThirdParty/mpqc_open/lib/basis/3-21PPgS.kv@ 581525

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install 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 JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_levmar Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 581525 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
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%Elements Reference
19%-------- ----------
20%Na - Ar: W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFrees, J.A. Pople and
21% J.S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982)
22%
23%
24% BASIS SET: (3s) -> [2s]
25 hydrogen: "3-21++G*": [
26 (type: [am = s]
27 {exp coef:0} = {
28 5.447178000 0.15628500
29 0.824547000 0.90469100
30 })
31 (type: [am = s]
32 {exp coef:0} = {
33 0.183192000 1.00000000
34 })
35% AUGMENTING FUNCTIONS: (Diffuse s)
36 (type: [am = s]
37 {exp coef:0} = {
38 0.03600000 1.00000000
39 })
40 ]
41%
42% BASIS SET: (3s) -> [2s]
43 helium: "3-21++G*": [
44 (type: [am = s]
45 {exp coef:0} = {
46 13.626700000 0.17523000
47 1.999350000 0.89348300
48 })
49 (type: [am = s]
50 {exp coef:0} = {
51 0.382993000 1.00000000
52 })
53 ]
54%
55% BASIS SET: (6s,3p) -> [3s,2p]
56 lithium: "3-21++G*": [
57 (type: [am = s]
58 {exp coef:0} = {
59 36.838200000 0.06966860
60 5.481720000 0.38134600
61 1.113270000 0.68170200
62 })
63 (type: [am = p am = s]
64 {exp coef:1 coef:0} = {
65 0.540205000 -0.26312700 0.16154600
66 0.102255000 1.14339000 0.91566300
67 })
68 (type: [am = p am = s]
69 {exp coef:1 coef:0} = {
70 0.028565000 1.00000000 1.00000000
71 })
72% AUGMENTING FUNCTIONS: (Diffuse sp)
73 (type: [am = p am = s]
74 {exp coef:1 coef:0} = {
75 0.00740000 1.00000000 1.00000000
76 })
77 ]
78%
79% BASIS SET: (6s,3p) -> [3s,2p]
80 beryllium: "3-21++G*": [
81 (type: [am = s]
82 {exp coef:0} = {
83 71.887600000 0.06442630
84 10.728900000 0.36609600
85 2.222050000 0.69593400
86 })
87 (type: [am = p am = s]
88 {exp coef:1 coef:0} = {
89 1.295480000 -0.42106400 0.20513200
90 0.268881000 1.22407000 0.88252800
91 })
92 (type: [am = p am = s]
93 {exp coef:1 coef:0} = {
94 0.077350000 1.00000000 1.00000000
95 })
96% AUGMENTING FUNCTIONS: (Diffuse sp)
97 (type: [am = p am = s]
98 {exp coef:1 coef:0} = {
99 0.02070000 1.00000000 1.00000000
100 })
101 ]
102%
103% BASIS SET: (6s,3p) -> [3s,2p]
104 boron: "3-21++G*": [
105 (type: [am = s]
106 {exp coef:0} = {
107 116.434000000 0.06296050
108 17.431400000 0.36330400
109 3.680160000 0.69725500
110 })
111 (type: [am = p am = s]
112 {exp coef:1 coef:0} = {
113 2.281870000 -0.36866200 0.23115200
114 0.465248000 1.19944000 0.86676400
115 })
116 (type: [am = p am = s]
117 {exp coef:1 coef:0} = {
118 0.124328000 1.00000000 1.00000000
119 })
120% AUGMENTING FUNCTIONS: (Diffuse sp)
121 (type: [am = p am = s]
122 {exp coef:1 coef:0} = {
123 0.03150000 1.00000000 1.00000000
124 })
125 ]
126%
127% BASIS SET: (6s,3p) -> [3s,2p]
128 carbon: "3-21++G*": [
129 (type: [am = s]
130 {exp coef:0} = {
131 172.256000000 0.06176690
132 25.910900000 0.35879400
133 5.533350000 0.70071300
134 })
135 (type: [am = p am = s]
136 {exp coef:1 coef:0} = {
137 3.664980000 -0.39589700 0.23646000
138 0.770545000 1.21584000 0.86061900
139 })
140 (type: [am = p am = s]
141 {exp coef:1 coef:0} = {
142 0.195857000 1.00000000 1.00000000
143 })
144% AUGMENTING FUNCTIONS: (Diffuse sp)
145 (type: [am = p am = s]
146 {exp coef:1 coef:0} = {
147 0.04380000 1.00000000 1.00000000
148 })
149 ]
150%
151% BASIS SET: (6s,3p) -> [3s,2p]
152 nitrogen: "3-21++G*": [
153 (type: [am = s]
154 {exp coef:0} = {
155 242.766000000 0.05986570
156 36.485100000 0.35295500
157 7.814490000 0.70651300
158 })
159 (type: [am = p am = s]
160 {exp coef:1 coef:0} = {
161 5.425220000 -0.41330100 0.23797200
162 1.149150000 1.22442000 0.85895300
163 })
164 (type: [am = p am = s]
165 {exp coef:1 coef:0} = {
166 0.283205000 1.00000000 1.00000000
167 })
168% AUGMENTING FUNCTIONS: (Diffuse sp)
169 (type: [am = p am = s]
170 {exp coef:1 coef:0} = {
171 0.06390000 1.00000000 1.00000000
172 })
173 ]
174%
175% BASIS SET: (6s,3p) -> [3s,2p]
176 oxygen: "3-21++G*": [
177 (type: [am = s]
178 {exp coef:0} = {
179 322.037000000 0.05923940
180 48.430800000 0.35150000
181 10.420600000 0.70765800
182 })
183 (type: [am = p am = s]
184 {exp coef:1 coef:0} = {
185 7.402940000 -0.40445300 0.24458600
186 1.576200000 1.22156000 0.85395500
187 })
188 (type: [am = p am = s]
189 {exp coef:1 coef:0} = {
190 0.373684000 1.00000000 1.00000000
191 })
192% AUGMENTING FUNCTIONS: (Diffuse sp)
193 (type: [am = p am = s]
194 {exp coef:1 coef:0} = {
195 0.08450000 1.00000000 1.00000000
196 })
197 ]
198%
199% BASIS SET: (6s,3p) -> [3s,2p]
200 fluorine: "3-21++G*": [
201 (type: [am = s]
202 {exp coef:0} = {
203 413.801000000 0.05854830
204 62.244600000 0.34930800
205 13.434000000 0.70963200
206 })
207 (type: [am = p am = s]
208 {exp coef:1 coef:0} = {
209 9.777590000 -0.40732700 0.24668000
210 2.086170000 1.22314000 0.85232100
211 })
212 (type: [am = p am = s]
213 {exp coef:1 coef:0} = {
214 0.482383000 1.00000000 1.00000000
215 })
216% AUGMENTING FUNCTIONS: (Diffuse sp)
217 (type: [am = p am = s]
218 {exp coef:1 coef:0} = {
219 0.10760000 1.00000000 1.00000000
220 })
221 ]
222%
223% BASIS SET: (6s,3p) -> [3s,2p]
224 neon: "3-21++G*": [
225 (type: [am = s]
226 {exp coef:0} = {
227 515.724000000 0.05814300
228 77.653800000 0.34795100
229 16.813600000 0.71071400
230 })
231 (type: [am = p am = s]
232 {exp coef:1 coef:0} = {
233 12.483000000 -0.40992200 0.24746000
234 2.664510000 1.22431000 0.85174300
235 })
236 (type: [am = p am = s]
237 {exp coef:1 coef:0} = {
238 0.606250000 1.00000000 1.00000000
239 })
240% AUGMENTING FUNCTIONS: (Diffuse sp)
241 (type: [am = p am = s]
242 {exp coef:1 coef:0} = {
243 0.13000000 1.00000000 1.00000000
244 })
245 ]
246%
247% BASIS SET: (9s,6p) -> [4s,3p]
248 sodium: "3-21++G*": [
249 (type: [am = s]
250 {exp coef:0} = {
251 547.613000000 0.06749110
252 82.067800000 0.39350500
253 17.691700000 0.66560500
254 })
255 (type: [am = p am = s]
256 {exp coef:1 coef:0} = {
257 17.540700000 -0.11193700 0.12823300
258 3.793980000 0.25465400 0.47153300
259 0.906441000 0.84441700 0.60427300
260 })
261 (type: [am = p am = s]
262 {exp coef:1 coef:0} = {
263 0.501824000 -0.21966000 0.00906650
264 0.060945800 1.08912000 0.99720200
265 })
266 (type: [am = p am = s]
267 {exp coef:1 coef:0} = {
268 0.024434900 1.00000000 1.00000000
269 })
270% AUGMENTING FUNCTIONS: (Diffuse sp)
271 (type: [am = p am = s]
272 {exp coef:1 coef:0} = {
273 0.00760000 1.00000000 1.00000000
274 })
275% AUGMENTING FUNCTIONS: (1d)
276 (type: [am = d]
277 {exp coef:0} = {
278 0.17500000 1.00000000
279 })
280 ]
281%
282% BASIS SET: (9s,6p) -> [4s,3p]
283 magnesium: "3-21++G*": [
284 (type: [am = s]
285 {exp coef:0} = {
286 652.841000000 0.06759820
287 98.380500000 0.39177800
288 21.299600000 0.66666100
289 })
290 (type: [am = p am = s]
291 {exp coef:1 coef:0} = {
292 23.372700000 -0.11024600 0.12101400
293 5.199530000 0.18411900 0.46281000
294 1.315080000 0.89639900 0.60690700
295 })
296 (type: [am = p am = s]
297 {exp coef:1 coef:0} = {
298 0.611349000 -0.36110100 0.02426330
299 0.141841000 1.21505000 0.98667300
300 })
301 (type: [am = p am = s]
302 {exp coef:1 coef:0} = {
303 0.046401100 1.00000000 1.00000000
304 })
305% AUGMENTING FUNCTIONS: (Diffuse sp)
306 (type: [am = p am = s]
307 {exp coef:1 coef:0} = {
308 0.01460000 1.00000000 1.00000000
309 })
310% AUGMENTING FUNCTIONS: (1d)
311 (type: [am = d]
312 {exp coef:0} = {
313 0.17500000 1.00000000
314 })
315 ]
316%
317% BASIS SET: (9s,6p) -> [4s,3p]
318 aluminum: "3-21++G*": [
319 (type: [am = s]
320 {exp coef:0} = {
321 775.737000000 0.06683470
322 116.952000000 0.38906100
323 25.332600000 0.66946800
324 })
325 (type: [am = p am = s]
326 {exp coef:1 coef:0} = {
327 29.479600000 -0.10790200 0.11757400
328 6.633140000 0.14624500 0.46117400
329 1.726750000 0.92373000 0.60553500
330 })
331 (type: [am = p am = s]
332 {exp coef:1 coef:0} = {
333 0.946160000 -0.32032700 0.05193830
334 0.202506000 1.18412000 0.97266000
335 })
336 (type: [am = p am = s]
337 {exp coef:1 coef:0} = {
338 0.063908800 1.00000000 1.00000000
339 })
340% AUGMENTING FUNCTIONS: (Diffuse sp)
341 (type: [am = p am = s]
342 {exp coef:1 coef:0} = {
343 0.03180000 1.00000000 1.00000000
344 })
345% AUGMENTING FUNCTIONS: (1d)
346 (type: [am = d]
347 {exp coef:0} = {
348 0.32500000 1.00000000
349 })
350 ]
351%
352% BASIS SET: (9s,6p) -> [4s,3p]
353 silicon: "3-21++G*": [
354 (type: [am = s]
355 {exp coef:0} = {
356 910.655000000 0.06608230
357 137.336000000 0.38622900
358 29.760100000 0.67238000
359 })
360 (type: [am = p am = s]
361 {exp coef:1 coef:0} = {
362 36.671600000 -0.10451100 0.11335500
363 8.317290000 0.10741000 0.45757800
364 2.216450000 0.95144600 0.60742700
365 })
366 (type: [am = p am = s]
367 {exp coef:1 coef:0} = {
368 1.079130000 -0.37610800 0.06710300
369 0.302422000 1.25165000 0.95688300
370 })
371 (type: [am = p am = s]
372 {exp coef:1 coef:0} = {
373 0.093339200 1.00000000 1.00000000
374 })
375% AUGMENTING FUNCTIONS: (Diffuse sp)
376 (type: [am = p am = s]
377 {exp coef:1 coef:0} = {
378 0.03310000 1.00000000 1.00000000
379 })
380% AUGMENTING FUNCTIONS: (1d)
381 (type: [am = d]
382 {exp coef:0} = {
383 0.45000000 1.00000000
384 })
385 ]
386%
387% BASIS SET: (9s,6p) -> [4s,3p]
388 phosphorus: "3-21++G*": [
389 (type: [am = s]
390 {exp coef:0} = {
391 1054.900000000 0.06554100
392 159.195000000 0.38403600
393 34.530400000 0.67454100
394 })
395 (type: [am = p am = s]
396 {exp coef:1 coef:0} = {
397 44.286600000 -0.10213000 0.11085100
398 10.101900000 0.08159200 0.45649500
399 2.739970000 0.96978800 0.60693600
400 })
401 (type: [am = p am = s]
402 {exp coef:1 coef:0} = {
403 1.218650000 -0.37149500 0.09158200
404 0.395546000 1.27099000 0.93492400
405 })
406 (type: [am = p am = s]
407 {exp coef:1 coef:0} = {
408 0.122811000 1.00000000 1.00000000
409 })
410% AUGMENTING FUNCTIONS: (Diffuse sp)
411 (type: [am = p am = s]
412 {exp coef:1 coef:0} = {
413 0.03480000 1.00000000 1.00000000
414 })
415% AUGMENTING FUNCTIONS: (1d)
416 (type: [am = d]
417 {exp coef:0} = {
418 0.55000000 1.00000000
419 })
420 ]
421%
422% BASIS SET: (9s,6p) -> [4s,3p]
423 sulfur: "3-21++G*": [
424 (type: [am = s]
425 {exp coef:0} = {
426 1210.620000000 0.06500700
427 182.747000000 0.38204000
428 39.667300000 0.67654500
429 })
430 (type: [am = p am = s]
431 {exp coef:1 coef:0} = {
432 52.223600000 -0.10031000 0.10964600
433 11.962900000 0.06508800 0.45764900
434 3.289110000 0.98145500 0.60426100
435 })
436 (type: [am = p am = s]
437 {exp coef:1 coef:0} = {
438 1.223840000 -0.28608900 0.16477700
439 0.457303000 1.22806000 0.87085500
440 })
441 (type: [am = p am = s]
442 {exp coef:1 coef:0} = {
443 0.142269000 1.00000000 1.00000000
444 })
445% AUGMENTING FUNCTIONS: (Diffuse sp)
446 (type: [am = p am = s]
447 {exp coef:1 coef:0} = {
448 0.04050000 1.00000000 1.00000000
449 })
450% AUGMENTING FUNCTIONS: (1d)
451 (type: [am = d]
452 {exp coef:0} = {
453 0.65000000 1.00000000
454 })
455 ]
456%
457% BASIS SET: (9s,6p) -> [4s,3p]
458 chlorine: "3-21++G*": [
459 (type: [am = s]
460 {exp coef:0} = {
461 1376.400000000 0.06458270
462 207.857000000 0.38036300
463 45.155400000 0.67819000
464 })
465 (type: [am = p am = s]
466 {exp coef:1 coef:0} = {
467 60.801400000 -0.09876390 0.10859800
468 13.976500000 0.05113380 0.45868200
469 3.887100000 0.99133700 0.60196200
470 })
471 (type: [am = p am = s]
472 {exp coef:1 coef:0} = {
473 1.352990000 -0.22240100 0.21921600
474 0.526955000 1.18252000 0.82232100
475 })
476 (type: [am = p am = s]
477 {exp coef:1 coef:0} = {
478 0.166714000 1.00000000 1.00000000
479 })
480% AUGMENTING FUNCTIONS: (Diffuse sp)
481 (type: [am = p am = s]
482 {exp coef:1 coef:0} = {
483 0.04830000 1.00000000 1.00000000
484 })
485% AUGMENTING FUNCTIONS: (1d)
486 (type: [am = d]
487 {exp coef:0} = {
488 0.75000000 1.00000000
489 })
490 ]
491%
492% BASIS SET: (9s,6p) -> [4s,3p]
493 argon: "3-21++G*": [
494 (type: [am = s]
495 {exp coef:0} = {
496 1553.710000000 0.06417070
497 234.678000000 0.37879700
498 51.012100000 0.67975200
499 })
500 (type: [am = p am = s]
501 {exp coef:1 coef:0} = {
502 70.045300000 -0.09746610 0.10761900
503 16.147300000 0.03905690 0.45957600
504 4.534920000 0.99991600 0.60004100
505 })
506 (type: [am = p am = s]
507 {exp coef:1 coef:0} = {
508 1.542090000 -0.17686600 0.25568700
509 0.607267000 1.14690000 0.78984200
510 })
511 (type: [am = p am = s]
512 {exp coef:1 coef:0} = {
513 0.195373000 1.00000000 1.00000000
514 })
515% AUGMENTING FUNCTIONS: (Diffuse sp)
516 (type: [am = p am = s]
517 {exp coef:1 coef:0} = {
518 0.06000000 1.00000000 1.00000000
519 })
520 ]
521)
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