source: ThirdParty/mpqc_open/lib/basis/6-311PPgSS.kv@ 7516f6

Action_Thermostats Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 7516f6 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: 10.4 KB
Line 
1%BASIS "6-311++G**" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
6% J. Chem. Phys. 72, 650 (1980)
7%Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
8%K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
9% J. Chem. Phys. 107, 5016 (1997).
10%Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
11% R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
12%I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
13% 103, 1878 (1995)
14%Elements References
15%-------- ----------
16%H - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72,
17% 650 (1980)
18%Elements Reference
19%-------- ----------
20%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
21% (1983).
22%
23%
24% BASIS SET: (5s) -> [3s]
25 hydrogen: "6-311++G**": [
26 (type: [am = s]
27 {exp coef:0} = {
28 33.865000000 0.02549380
29 5.094790000 0.19037300
30 1.158790000 0.85216100
31 })
32 (type: [am = s]
33 {exp coef:0} = {
34 0.325840000 1.00000000
35 })
36 (type: [am = s]
37 {exp coef:0} = {
38 0.102741000 1.00000000
39 })
40% AUGMENTING FUNCTIONS: (1p)
41 (type: [am = p]
42 {exp coef:0} = {
43 0.75000000 1.00000000
44 })
45% AUGMENTING FUNCTIONS: (Diffuse s)
46 (type: [am = s]
47 {exp coef:0} = {
48 0.03600000 1.00000000
49 })
50 ]
51%
52% BASIS SET: (5s) -> [3s]
53 helium: "6-311++G**": [
54 (type: [am = s]
55 {exp coef:0} = {
56 98.124300000 0.02874520
57 14.768900000 0.20806100
58 3.318830000 0.83763500
59 })
60 (type: [am = s]
61 {exp coef:0} = {
62 0.874047000 1.00000000
63 })
64 (type: [am = s]
65 {exp coef:0} = {
66 0.244564000 1.00000000
67 })
68% AUGMENTING FUNCTIONS: (1p)
69 (type: [am = p]
70 {exp coef:0} = {
71 0.75000000 1.00000000
72 })
73 ]
74%
75% BASIS SET: (11s,5p) -> [4s,3p]
76 lithium: "6-311++G**": [
77 (type: [am = s]
78 {exp coef:0} = {
79 900.460000000 0.00228704
80 134.433000000 0.01763500
81 30.436500000 0.08734340
82 8.626390000 0.28097700
83 2.483320000 0.65874100
84 0.303179000 0.11871200
85 })
86 (type: [am = p am = s]
87 {exp coef:1 coef:0} = {
88 4.868900000 0.09332930 0.03276610
89 0.856924000 0.94304500 0.15979200
90 0.243227000 -0.00279827 0.88566700
91 })
92 (type: [am = p am = s]
93 {exp coef:1 coef:0} = {
94 0.063507000 1.00000000 1.00000000
95 })
96 (type: [am = p am = s]
97 {exp coef:1 coef:0} = {
98 0.024368300 1.00000000 1.00000000
99 })
100% AUGMENTING FUNCTIONS: (1d)
101 (type: [(am = d puream = 1)]
102 {exp coef:0} = {
103 0.20000000 1.00000000
104 })
105% AUGMENTING FUNCTIONS: (Diffuse sp)
106 (type: [am = p am = s]
107 {exp coef:1 coef:0} = {
108 0.00740000 1.00000000 1.00000000
109 })
110 ]
111%
112% BASIS SET: (11s,5p) -> [4s,3p]
113 beryllium: "6-311++G**": [
114 (type: [am = s]
115 {exp coef:0} = {
116 1682.800000000 0.00228574
117 251.715000000 0.01759380
118 57.411600000 0.08633150
119 16.517100000 0.28183500
120 4.853640000 0.64059400
121 0.626863000 0.14446700
122 })
123 (type: [am = p am = s]
124 {exp coef:1 coef:0} = {
125 8.309380000 0.10862100 0.03613440
126 1.740750000 0.92730100 0.21695800
127 0.485816000 -0.00297169 0.84183900
128 })
129 (type: [am = p am = s]
130 {exp coef:1 coef:0} = {
131 0.163613000 1.00000000 1.00000000
132 })
133 (type: [am = p am = s]
134 {exp coef:1 coef:0} = {
135 0.056728500 1.00000000 1.00000000
136 })
137% AUGMENTING FUNCTIONS: (1d)
138 (type: [(am = d puream = 1)]
139 {exp coef:0} = {
140 0.25500000 1.00000000
141 })
142% AUGMENTING FUNCTIONS: (Diffuse sp)
143 (type: [am = p am = s]
144 {exp coef:1 coef:0} = {
145 0.02070000 1.00000000 1.00000000
146 })
147 ]
148%
149% BASIS SET: (11s,5p) -> [4s,3p]
150 boron: "6-311++G**": [
151 (type: [am = s]
152 {exp coef:0} = {
153 2858.890000000 0.00215375
154 428.140000000 0.01658230
155 97.528200000 0.08218700
156 27.969300000 0.27661800
157 8.215770000 0.62931600
158 1.112780000 0.17377000
159 })
160 (type: [am = p am = s]
161 {exp coef:1 coef:0} = {
162 13.241500000 0.11744300 0.04181000
163 3.001660000 0.91800200 0.23657500
164 0.912856000 -0.00265105 0.81621400
165 })
166 (type: [am = p am = s]
167 {exp coef:1 coef:0} = {
168 0.315454000 1.00000000 1.00000000
169 })
170 (type: [am = p am = s]
171 {exp coef:1 coef:0} = {
172 0.098856300 1.00000000 1.00000000
173 })
174% AUGMENTING FUNCTIONS: (1d)
175 (type: [(am = d puream = 1)]
176 {exp coef:0} = {
177 0.40100000 1.00000000
178 })
179% AUGMENTING FUNCTIONS: (Diffuse sp)
180 (type: [am = p am = s]
181 {exp coef:1 coef:0} = {
182 0.03150000 1.00000000 1.00000000
183 })
184 ]
185%
186% BASIS SET: (11s,5p) -> [4s,3p]
187 carbon: "6-311++G**": [
188 (type: [am = s]
189 {exp coef:0} = {
190 4563.240000000 0.00196665
191 682.024000000 0.01523060
192 154.973000000 0.07612690
193 44.455300000 0.26080100
194 13.029000000 0.61646200
195 1.827730000 0.22100600
196 })
197 (type: [am = p am = s]
198 {exp coef:1 coef:0} = {
199 20.964200000 0.11466000 0.04024870
200 4.803310000 0.91999900 0.23759400
201 1.459330000 -0.00303068 0.81585400
202 })
203 (type: [am = p am = s]
204 {exp coef:1 coef:0} = {
205 0.483456000 1.00000000 1.00000000
206 })
207 (type: [am = p am = s]
208 {exp coef:1 coef:0} = {
209 0.145585000 1.00000000 1.00000000
210 })
211% AUGMENTING FUNCTIONS: (1d)
212 (type: [(am = d puream = 1)]
213 {exp coef:0} = {
214 0.62600000 1.00000000
215 })
216% AUGMENTING FUNCTIONS: (Diffuse sp)
217 (type: [am = p am = s]
218 {exp coef:1 coef:0} = {
219 0.04380000 1.00000000 1.00000000
220 })
221 ]
222%
223% BASIS SET: (11s,5p) -> [4s,3p]
224 nitrogen: "6-311++G**": [
225 (type: [am = s]
226 {exp coef:0} = {
227 6293.480000000 0.00196979
228 949.044000000 0.01496130
229 218.776000000 0.07350060
230 63.691600000 0.24893700
231 18.828200000 0.60246000
232 2.720230000 0.25620200
233 })
234 (type: [am = p am = s]
235 {exp coef:1 coef:0} = {
236 30.633100000 0.11190600 0.03831190
237 7.026140000 0.92166600 0.23740300
238 2.112050000 -0.00256919 0.81759200
239 })
240 (type: [am = p am = s]
241 {exp coef:1 coef:0} = {
242 0.684009000 1.00000000 1.00000000
243 })
244 (type: [am = p am = s]
245 {exp coef:1 coef:0} = {
246 0.200878000 1.00000000 1.00000000
247 })
248% AUGMENTING FUNCTIONS: (1d)
249 (type: [(am = d puream = 1)]
250 {exp coef:0} = {
251 0.91300000 1.00000000
252 })
253% AUGMENTING FUNCTIONS: (Diffuse sp)
254 (type: [am = p am = s]
255 {exp coef:1 coef:0} = {
256 0.06390000 1.00000000 1.00000000
257 })
258 ]
259%
260% BASIS SET: (11s,5p) -> [4s,3p]
261 oxygen: "6-311++G**": [
262 (type: [am = s]
263 {exp coef:0} = {
264 8588.500000000 0.00189515
265 1297.230000000 0.01438590
266 299.296000000 0.07073200
267 87.377100000 0.24000100
268 25.678900000 0.59479700
269 3.740040000 0.28080200
270 })
271 (type: [am = p am = s]
272 {exp coef:1 coef:0} = {
273 42.117500000 0.11388900 0.03651140
274 9.628370000 0.92081100 0.23715300
275 2.853320000 -0.00327447 0.81970200
276 })
277 (type: [am = p am = s]
278 {exp coef:1 coef:0} = {
279 0.905661000 1.00000000 1.00000000
280 })
281 (type: [am = p am = s]
282 {exp coef:1 coef:0} = {
283 0.255611000 1.00000000 1.00000000
284 })
285% AUGMENTING FUNCTIONS: (1d)
286 (type: [(am = d puream = 1)]
287 {exp coef:0} = {
288 1.29200000 1.00000000
289 })
290% AUGMENTING FUNCTIONS: (Diffuse sp)
291 (type: [am = p am = s]
292 {exp coef:1 coef:0} = {
293 0.08450000 1.00000000 1.00000000
294 })
295 ]
296%
297% BASIS SET: (11s,5p) -> [4s,3p]
298 fluorine: "6-311++G**": [
299 (type: [am = s]
300 {exp coef:0} = {
301 11427.100000000 0.00180093
302 1722.350000000 0.01374190
303 395.746000000 0.06813340
304 115.139000000 0.23332500
305 33.602600000 0.58908600
306 4.919010000 0.29950500
307 })
308 (type: [am = p am = s]
309 {exp coef:1 coef:0} = {
310 55.444100000 0.11453600 0.03546090
311 12.632300000 0.92051200 0.23745100
312 3.717560000 -0.00337804 0.82045800
313 })
314 (type: [am = p am = s]
315 {exp coef:1 coef:0} = {
316 1.165450000 1.00000000 1.00000000
317 })
318 (type: [am = p am = s]
319 {exp coef:1 coef:0} = {
320 0.321892000 1.00000000 1.00000000
321 })
322% AUGMENTING FUNCTIONS: (1d)
323 (type: [(am = d puream = 1)]
324 {exp coef:0} = {
325 1.75000000 1.00000000
326 })
327% AUGMENTING FUNCTIONS: (Diffuse sp)
328 (type: [am = p am = s]
329 {exp coef:1 coef:0} = {
330 0.10760000 1.00000000 1.00000000
331 })
332 ]
333%
334% BASIS SET: (11s,5p) -> [4s,3p]
335 neon: "6-311++G**": [
336 (type: [am = s]
337 {exp coef:0} = {
338 13995.700000000 0.00183276
339 2117.100000000 0.01388270
340 490.425000000 0.06806870
341 143.833000000 0.23132800
342 41.926500000 0.58589000
343 6.156840000 0.30588300
344 })
345 (type: [am = p am = s]
346 {exp coef:1 coef:0} = {
347 69.121100000 0.11914900 0.03565740
348 15.835000000 0.91737500 0.23947700
349 4.673260000 -0.00405839 0.81846100
350 })
351 (type: [am = p am = s]
352 {exp coef:1 coef:0} = {
353 1.457560000 1.00000000 1.00000000
354 })
355 (type: [am = p am = s]
356 {exp coef:1 coef:0} = {
357 0.397057000 1.00000000 1.00000000
358 })
359% AUGMENTING FUNCTIONS: (1d)
360 (type: [(am = d puream = 1)]
361 {exp coef:0} = {
362 2.30400000 1.00000000
363 })
364 ]
365)
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