source: ThirdParty/mpqc_open/lib/basis/tz_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: 8.2 KB
RevLine 
[0b990d]1%BASIS "TZ (Dunning)" CARTESIAN
2basis:(
3%T.H. DUNNING, JR., J. CHEM. PHYS. 55, 716 (1971).
4%
5%
6% BASIS SET: (5s) -> [3s]
7 hydrogen: "TZ (Dunning)": [
8 (type: [am = s]
9 {exp coef:0} = {
10 74.690000000 0.02537400
11 11.230000000 0.18968400
12 2.546000000 0.85293300
13 })
14 (type: [am = s]
15 {exp coef:0} = {
16 0.713000000 1.00000000
17 })
18 (type: [am = s]
19 {exp coef:0} = {
20 0.224900000 1.00000000
21 })
22 ]
23%
24% BASIS SET: (10s) -> [4s]
25 lithium: "TZ (Dunning)": [
26 (type: [am = s]
27 {exp coef:0} = {
28 1783.000000000 0.00082400
29 267.100000000 0.00640300
30 60.070000000 0.03323900
31 16.780000000 0.12662100
32 5.403000000 0.33774900
33 1.906000000 0.57566900
34 0.263400000 0.06231100
35 })
36 (type: [am = s]
37 {exp coef:0} = {
38 0.717900000 1.00000000
39 })
40 (type: [am = s]
41 {exp coef:0} = {
42 0.077160000 1.00000000
43 })
44 (type: [am = s]
45 {exp coef:0} = {
46 0.028540000 1.00000000
47 })
48 ]
49%
50% BASIS SET: (10s) -> [5s]
51 beryllium: "TZ (Dunning)": [
52 (type: [am = s]
53 {exp coef:0} = {
54 3630.000000000 0.00083900
55 532.300000000 0.00673500
56 117.800000000 0.03572600
57 32.660000000 0.13863500
58 10.480000000 0.38539900
59 3.668000000 0.54768800
60 })
61 (type: [am = s]
62 {exp coef:0} = {
63 3.668000000 0.21340600
64 1.354000000 0.81469200
65 })
66 (type: [am = s]
67 {exp coef:0} = {
68 0.389000000 1.00000000
69 })
70 (type: [am = s]
71 {exp coef:0} = {
72 0.150200000 1.00000000
73 })
74 (type: [am = s]
75 {exp coef:0} = {
76 0.052410000 1.00000000
77 })
78 ]
79%
80% BASIS SET: (10s,6p) -> [5s,3p]
81 boron: "TZ (Dunning)": [
82 (type: [am = s]
83 {exp coef:0} = {
84 6250.000000000 0.00079800
85 916.100000000 0.00641000
86 202.200000000 0.03429900
87 55.830000000 0.13548700
88 17.860000000 0.38853200
89 6.253000000 0.54775800
90 })
91 (type: [am = s]
92 {exp coef:0} = {
93 6.253000000 0.23264300
94 2.312000000 0.79721900
95 })
96 (type: [am = s]
97 {exp coef:0} = {
98 0.682400000 1.00000000
99 })
100 (type: [am = s]
101 {exp coef:0} = {
102 0.260400000 1.00000000
103 })
104 (type: [am = s]
105 {exp coef:0} = {
106 0.089400000 1.00000000
107 })
108 (type: [am = p]
109 {exp coef:0} = {
110 15.460000000 0.01682200
111 3.483000000 0.10087800
112 1.066000000 0.33689500
113 0.392800000 0.67231700
114 })
115 (type: [am = p]
116 {exp coef:0} = {
117 0.150300000 1.00000000
118 })
119 (type: [am = p]
120 {exp coef:0} = {
121 0.057220000 1.00000000
122 })
123 ]
124%
125% BASIS SET: (10s,6p) -> [5s,3p]
126 carbon: "TZ (Dunning)": [
127 (type: [am = s]
128 {exp coef:0} = {
129 9471.000000000 0.00077600
130 1398.000000000 0.00621800
131 307.500000000 0.03357500
132 84.540000000 0.13427800
133 26.910000000 0.39366800
134 9.409000000 0.54416900
135 })
136 (type: [am = s]
137 {exp coef:0} = {
138 9.409000000 0.24807500
139 3.500000000 0.78284400
140 })
141 (type: [am = s]
142 {exp coef:0} = {
143 1.068000000 1.00000000
144 })
145 (type: [am = s]
146 {exp coef:0} = {
147 0.400200000 1.00000000
148 })
149 (type: [am = s]
150 {exp coef:0} = {
151 0.135100000 1.00000000
152 })
153 (type: [am = p]
154 {exp coef:0} = {
155 25.370000000 0.01629500
156 5.776000000 0.10209800
157 1.787000000 0.34022800
158 0.657700000 0.66826900
159 })
160 (type: [am = p]
161 {exp coef:0} = {
162 0.248000000 1.00000000
163 })
164 (type: [am = p]
165 {exp coef:0} = {
166 0.091060000 1.00000000
167 })
168 ]
169%
170% BASIS SET: (10s,6p) -> [5s,3p]
171 nitrogen: "TZ (Dunning)": [
172 (type: [am = s]
173 {exp coef:0} = {
174 13520.000000000 0.00076000
175 1999.000000000 0.00607600
176 440.000000000 0.03284700
177 120.900000000 0.13239600
178 38.470000000 0.39326100
179 13.460000000 0.54633900
180 })
181 (type: [am = s]
182 {exp coef:0} = {
183 13.460000000 0.25203600
184 4.993000000 0.77938500
185 })
186 (type: [am = s]
187 {exp coef:0} = {
188 1.569000000 1.00000000
189 })
190 (type: [am = s]
191 {exp coef:0} = {
192 0.580000000 1.00000000
193 })
194 (type: [am = s]
195 {exp coef:0} = {
196 0.192300000 1.00000000
197 })
198 (type: [am = p]
199 {exp coef:0} = {
200 35.910000000 0.01691600
201 8.480000000 0.10220000
202 2.706000000 0.33813400
203 0.992100000 0.66928100
204 })
205 (type: [am = p]
206 {exp coef:0} = {
207 0.372700000 1.00000000
208 })
209 (type: [am = p]
210 {exp coef:0} = {
211 0.134600000 1.00000000
212 })
213 ]
214%
215% BASIS SET: (10s,6p) -> [5s,3p]
216 oxygen: "TZ (Dunning)": [
217 (type: [am = s]
218 {exp coef:0} = {
219 18050.000000000 0.00075700
220 2660.000000000 0.00606600
221 585.700000000 0.03278200
222 160.900000000 0.13260900
223 51.160000000 0.39683900
224 17.900000000 0.54257200
225 })
226 (type: [am = s]
227 {exp coef:0} = {
228 17.900000000 0.26249000
229 6.639000000 0.76982800
230 })
231 (type: [am = s]
232 {exp coef:0} = {
233 2.077000000 1.00000000
234 })
235 (type: [am = s]
236 {exp coef:0} = {
237 0.773600000 1.00000000
238 })
239 (type: [am = s]
240 {exp coef:0} = {
241 0.255800000 1.00000000
242 })
243 (type: [am = p]
244 {exp coef:0} = {
245 49.830000000 0.01635800
246 11.490000000 0.10645300
247 3.609000000 0.34930200
248 1.321000000 0.65718300
249 })
250 (type: [am = p]
251 {exp coef:0} = {
252 0.482100000 1.00000000
253 })
254 (type: [am = p]
255 {exp coef:0} = {
256 0.165100000 1.00000000
257 })
258 ]
259%
260% BASIS SET: (10s,6p) -> [5s,3p]
261 fluorine: "TZ (Dunning)": [
262 (type: [am = s]
263 {exp coef:0} = {
264 23340.000000000 0.00075700
265 3431.000000000 0.00608100
266 757.700000000 0.03263600
267 209.200000000 0.13170400
268 66.730000000 0.39624000
269 23.370000000 0.54367200
270 })
271 (type: [am = s]
272 {exp coef:0} = {
273 23.370000000 0.26489300
274 8.624000000 0.76792500
275 })
276 (type: [am = s]
277 {exp coef:0} = {
278 2.692000000 1.00000000
279 })
280 (type: [am = s]
281 {exp coef:0} = {
282 1.009000000 1.00000000
283 })
284 (type: [am = s]
285 {exp coef:0} = {
286 0.331200000 1.00000000
287 })
288 (type: [am = p]
289 {exp coef:0} = {
290 65.660000000 0.01603700
291 15.220000000 0.10569700
292 4.788000000 0.35022700
293 1.732000000 0.65819500
294 })
295 (type: [am = p]
296 {exp coef:0} = {
297 0.620600000 1.00000000
298 })
299 (type: [am = p]
300 {exp coef:0} = {
301 0.207000000 1.00000000
302 })
303 ]
304%
305% BASIS SET: (10s,6p) -> [5s,3p]
306 neon: "TZ (Dunning)": [
307 (type: [am = s]
308 {exp coef:0} = {
309 28660.000000000 0.00076700
310 4263.000000000 0.00606800
311 946.800000000 0.03247400
312 261.500000000 0.13146800
313 83.340000000 0.39772300
314 29.170000000 0.54249100
315 })
316 (type: [am = s]
317 {exp coef:0} = {
318 29.170000000 0.26906500
319 10.760000000 0.76412100
320 })
321 (type: [am = s]
322 {exp coef:0} = {
323 3.343000000 1.00000000
324 })
325 (type: [am = s]
326 {exp coef:0} = {
327 1.241000000 1.00000000
328 })
329 (type: [am = s]
330 {exp coef:0} = {
331 0.406300000 1.00000000
332 })
333 (type: [am = p]
334 {exp coef:0} = {
335 84.840000000 0.03615400
336 19.710000000 0.23950300
337 6.219000000 0.34921500
338 2.211000000 0.66283900
339 })
340 (type: [am = p]
341 {exp coef:0} = {
342 0.785300000 1.00000000
343 })
344 (type: [am = p]
345 {exp coef:0} = {
346 0.256600000 1.00000000
347 })
348 ]
349)
Note: See TracBrowser for help on using the repository browser.