source: ThirdParty/mpqc_open/lib/basis/3-21gS.kv@ 91c409

Candidate_v1.7.0 stable
Last change on this file since 91c409 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: 12.0 KB
RevLine 
[0b990d]1%BASIS "3-21G*" 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%Na - Ar: W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFrees, J.A. Pople and
17% J.S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982)
18%
19%
20% BASIS SET: (3s) -> [2s]
21 hydrogen: "3-21G*": [
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 ]
32%
33% BASIS SET: (3s) -> [2s]
34 helium: "3-21G*": [
35 (type: [am = s]
36 {exp coef:0} = {
37 13.626700000 0.17523000
38 1.999350000 0.89348300
39 })
40 (type: [am = s]
41 {exp coef:0} = {
42 0.382993000 1.00000000
43 })
44 ]
45%
46% BASIS SET: (6s,3p) -> [3s,2p]
47 lithium: "3-21G*": [
48 (type: [am = s]
49 {exp coef:0} = {
50 36.838200000 0.06966860
51 5.481720000 0.38134600
52 1.113270000 0.68170200
53 })
54 (type: [am = p am = s]
55 {exp coef:1 coef:0} = {
56 0.540205000 -0.26312700 0.16154600
57 0.102255000 1.14339000 0.91566300
58 })
59 (type: [am = p am = s]
60 {exp coef:1 coef:0} = {
61 0.028565000 1.00000000 1.00000000
62 })
63 ]
64%
65% BASIS SET: (6s,3p) -> [3s,2p]
66 beryllium: "3-21G*": [
67 (type: [am = s]
68 {exp coef:0} = {
69 71.887600000 0.06442630
70 10.728900000 0.36609600
71 2.222050000 0.69593400
72 })
73 (type: [am = p am = s]
74 {exp coef:1 coef:0} = {
75 1.295480000 -0.42106400 0.20513200
76 0.268881000 1.22407000 0.88252800
77 })
78 (type: [am = p am = s]
79 {exp coef:1 coef:0} = {
80 0.077350000 1.00000000 1.00000000
81 })
82 ]
83%
84% BASIS SET: (6s,3p) -> [3s,2p]
85 boron: "3-21G*": [
86 (type: [am = s]
87 {exp coef:0} = {
88 116.434000000 0.06296050
89 17.431400000 0.36330400
90 3.680160000 0.69725500
91 })
92 (type: [am = p am = s]
93 {exp coef:1 coef:0} = {
94 2.281870000 -0.36866200 0.23115200
95 0.465248000 1.19944000 0.86676400
96 })
97 (type: [am = p am = s]
98 {exp coef:1 coef:0} = {
99 0.124328000 1.00000000 1.00000000
100 })
101 ]
102%
103% BASIS SET: (6s,3p) -> [3s,2p]
104 carbon: "3-21G*": [
105 (type: [am = s]
106 {exp coef:0} = {
107 172.256000000 0.06176690
108 25.910900000 0.35879400
109 5.533350000 0.70071300
110 })
111 (type: [am = p am = s]
112 {exp coef:1 coef:0} = {
113 3.664980000 -0.39589700 0.23646000
114 0.770545000 1.21584000 0.86061900
115 })
116 (type: [am = p am = s]
117 {exp coef:1 coef:0} = {
118 0.195857000 1.00000000 1.00000000
119 })
120 ]
121%
122% BASIS SET: (6s,3p) -> [3s,2p]
123 nitrogen: "3-21G*": [
124 (type: [am = s]
125 {exp coef:0} = {
126 242.766000000 0.05986570
127 36.485100000 0.35295500
128 7.814490000 0.70651300
129 })
130 (type: [am = p am = s]
131 {exp coef:1 coef:0} = {
132 5.425220000 -0.41330100 0.23797200
133 1.149150000 1.22442000 0.85895300
134 })
135 (type: [am = p am = s]
136 {exp coef:1 coef:0} = {
137 0.283205000 1.00000000 1.00000000
138 })
139 ]
140%
141% BASIS SET: (6s,3p) -> [3s,2p]
142 oxygen: "3-21G*": [
143 (type: [am = s]
144 {exp coef:0} = {
145 322.037000000 0.05923940
146 48.430800000 0.35150000
147 10.420600000 0.70765800
148 })
149 (type: [am = p am = s]
150 {exp coef:1 coef:0} = {
151 7.402940000 -0.40445300 0.24458600
152 1.576200000 1.22156000 0.85395500
153 })
154 (type: [am = p am = s]
155 {exp coef:1 coef:0} = {
156 0.373684000 1.00000000 1.00000000
157 })
158 ]
159%
160% BASIS SET: (6s,3p) -> [3s,2p]
161 fluorine: "3-21G*": [
162 (type: [am = s]
163 {exp coef:0} = {
164 413.801000000 0.05854830
165 62.244600000 0.34930800
166 13.434000000 0.70963200
167 })
168 (type: [am = p am = s]
169 {exp coef:1 coef:0} = {
170 9.777590000 -0.40732700 0.24668000
171 2.086170000 1.22314000 0.85232100
172 })
173 (type: [am = p am = s]
174 {exp coef:1 coef:0} = {
175 0.482383000 1.00000000 1.00000000
176 })
177 ]
178%
179% BASIS SET: (6s,3p) -> [3s,2p]
180 neon: "3-21G*": [
181 (type: [am = s]
182 {exp coef:0} = {
183 515.724000000 0.05814300
184 77.653800000 0.34795100
185 16.813600000 0.71071400
186 })
187 (type: [am = p am = s]
188 {exp coef:1 coef:0} = {
189 12.483000000 -0.40992200 0.24746000
190 2.664510000 1.22431000 0.85174300
191 })
192 (type: [am = p am = s]
193 {exp coef:1 coef:0} = {
194 0.606250000 1.00000000 1.00000000
195 })
196 ]
197%
198% BASIS SET: (9s,6p) -> [4s,3p]
199 sodium: "3-21G*": [
200 (type: [am = s]
201 {exp coef:0} = {
202 547.613000000 0.06749110
203 82.067800000 0.39350500
204 17.691700000 0.66560500
205 })
206 (type: [am = p am = s]
207 {exp coef:1 coef:0} = {
208 17.540700000 -0.11193700 0.12823300
209 3.793980000 0.25465400 0.47153300
210 0.906441000 0.84441700 0.60427300
211 })
212 (type: [am = p am = s]
213 {exp coef:1 coef:0} = {
214 0.501824000 -0.21966000 0.00906650
215 0.060945800 1.08912000 0.99720200
216 })
217 (type: [am = p am = s]
218 {exp coef:1 coef:0} = {
219 0.024434900 1.00000000 1.00000000
220 })
221% AUGMENTING FUNCTIONS: (1d)
222 (type: [am = d]
223 {exp coef:0} = {
224 0.17500000 1.00000000
225 })
226 ]
227%
228% BASIS SET: (9s,6p) -> [4s,3p]
229 magnesium: "3-21G*": [
230 (type: [am = s]
231 {exp coef:0} = {
232 652.841000000 0.06759820
233 98.380500000 0.39177800
234 21.299600000 0.66666100
235 })
236 (type: [am = p am = s]
237 {exp coef:1 coef:0} = {
238 23.372700000 -0.11024600 0.12101400
239 5.199530000 0.18411900 0.46281000
240 1.315080000 0.89639900 0.60690700
241 })
242 (type: [am = p am = s]
243 {exp coef:1 coef:0} = {
244 0.611349000 -0.36110100 0.02426330
245 0.141841000 1.21505000 0.98667300
246 })
247 (type: [am = p am = s]
248 {exp coef:1 coef:0} = {
249 0.046401100 1.00000000 1.00000000
250 })
251% AUGMENTING FUNCTIONS: (1d)
252 (type: [am = d]
253 {exp coef:0} = {
254 0.17500000 1.00000000
255 })
256 ]
257%
258% BASIS SET: (9s,6p) -> [4s,3p]
259 aluminum: "3-21G*": [
260 (type: [am = s]
261 {exp coef:0} = {
262 775.737000000 0.06683470
263 116.952000000 0.38906100
264 25.332600000 0.66946800
265 })
266 (type: [am = p am = s]
267 {exp coef:1 coef:0} = {
268 29.479600000 -0.10790200 0.11757400
269 6.633140000 0.14624500 0.46117400
270 1.726750000 0.92373000 0.60553500
271 })
272 (type: [am = p am = s]
273 {exp coef:1 coef:0} = {
274 0.946160000 -0.32032700 0.05193830
275 0.202506000 1.18412000 0.97266000
276 })
277 (type: [am = p am = s]
278 {exp coef:1 coef:0} = {
279 0.063908800 1.00000000 1.00000000
280 })
281% AUGMENTING FUNCTIONS: (1d)
282 (type: [am = d]
283 {exp coef:0} = {
284 0.32500000 1.00000000
285 })
286 ]
287%
288% BASIS SET: (9s,6p) -> [4s,3p]
289 silicon: "3-21G*": [
290 (type: [am = s]
291 {exp coef:0} = {
292 910.655000000 0.06608230
293 137.336000000 0.38622900
294 29.760100000 0.67238000
295 })
296 (type: [am = p am = s]
297 {exp coef:1 coef:0} = {
298 36.671600000 -0.10451100 0.11335500
299 8.317290000 0.10741000 0.45757800
300 2.216450000 0.95144600 0.60742700
301 })
302 (type: [am = p am = s]
303 {exp coef:1 coef:0} = {
304 1.079130000 -0.37610800 0.06710300
305 0.302422000 1.25165000 0.95688300
306 })
307 (type: [am = p am = s]
308 {exp coef:1 coef:0} = {
309 0.093339200 1.00000000 1.00000000
310 })
311% AUGMENTING FUNCTIONS: (1d)
312 (type: [am = d]
313 {exp coef:0} = {
314 0.45000000 1.00000000
315 })
316 ]
317%
318% BASIS SET: (9s,6p) -> [4s,3p]
319 phosphorus: "3-21G*": [
320 (type: [am = s]
321 {exp coef:0} = {
322 1054.900000000 0.06554100
323 159.195000000 0.38403600
324 34.530400000 0.67454100
325 })
326 (type: [am = p am = s]
327 {exp coef:1 coef:0} = {
328 44.286600000 -0.10213000 0.11085100
329 10.101900000 0.08159200 0.45649500
330 2.739970000 0.96978800 0.60693600
331 })
332 (type: [am = p am = s]
333 {exp coef:1 coef:0} = {
334 1.218650000 -0.37149500 0.09158200
335 0.395546000 1.27099000 0.93492400
336 })
337 (type: [am = p am = s]
338 {exp coef:1 coef:0} = {
339 0.122811000 1.00000000 1.00000000
340 })
341% AUGMENTING FUNCTIONS: (1d)
342 (type: [am = d]
343 {exp coef:0} = {
344 0.55000000 1.00000000
345 })
346 ]
347%
348% BASIS SET: (9s,6p) -> [4s,3p]
349 sulfur: "3-21G*": [
350 (type: [am = s]
351 {exp coef:0} = {
352 1210.620000000 0.06500700
353 182.747000000 0.38204000
354 39.667300000 0.67654500
355 })
356 (type: [am = p am = s]
357 {exp coef:1 coef:0} = {
358 52.223600000 -0.10031000 0.10964600
359 11.962900000 0.06508800 0.45764900
360 3.289110000 0.98145500 0.60426100
361 })
362 (type: [am = p am = s]
363 {exp coef:1 coef:0} = {
364 1.223840000 -0.28608900 0.16477700
365 0.457303000 1.22806000 0.87085500
366 })
367 (type: [am = p am = s]
368 {exp coef:1 coef:0} = {
369 0.142269000 1.00000000 1.00000000
370 })
371% AUGMENTING FUNCTIONS: (1d)
372 (type: [am = d]
373 {exp coef:0} = {
374 0.65000000 1.00000000
375 })
376 ]
377%
378% BASIS SET: (9s,6p) -> [4s,3p]
379 chlorine: "3-21G*": [
380 (type: [am = s]
381 {exp coef:0} = {
382 1376.400000000 0.06458270
383 207.857000000 0.38036300
384 45.155400000 0.67819000
385 })
386 (type: [am = p am = s]
387 {exp coef:1 coef:0} = {
388 60.801400000 -0.09876390 0.10859800
389 13.976500000 0.05113380 0.45868200
390 3.887100000 0.99133700 0.60196200
391 })
392 (type: [am = p am = s]
393 {exp coef:1 coef:0} = {
394 1.352990000 -0.22240100 0.21921600
395 0.526955000 1.18252000 0.82232100
396 })
397 (type: [am = p am = s]
398 {exp coef:1 coef:0} = {
399 0.166714000 1.00000000 1.00000000
400 })
401% AUGMENTING FUNCTIONS: (1d)
402 (type: [am = d]
403 {exp coef:0} = {
404 0.75000000 1.00000000
405 })
406 ]
407%
408% BASIS SET: (9s,6p) -> [4s,3p]
409 argon: "3-21G*": [
410 (type: [am = s]
411 {exp coef:0} = {
412 1553.710000000 0.06417070
413 234.678000000 0.37879700
414 51.012100000 0.67975200
415 })
416 (type: [am = p am = s]
417 {exp coef:1 coef:0} = {
418 70.045300000 -0.09746610 0.10761900
419 16.147300000 0.03905690 0.45957600
420 4.534920000 0.99991600 0.60004100
421 })
422 (type: [am = p am = s]
423 {exp coef:1 coef:0} = {
424 1.542090000 -0.17686600 0.25568700
425 0.607267000 1.14690000 0.78984200
426 })
427 (type: [am = p am = s]
428 {exp coef:1 coef:0} = {
429 0.195373000 1.00000000 1.00000000
430 })
431% AUGMENTING FUNCTIONS: (1d)
432 (type: [am = d]
433 {exp coef:0} = {
434 0.85000000 1.00000000
435 })
436 ]
437)
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