source: ThirdParty/mpqc_open/lib/basis/sto-3gS.kv@ 23612c

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 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 23612c 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: 11.0 KB
RevLine 
[0b990d]1%BASIS "STO-3G*" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5% H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
6%Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople,
7% J. Chem. Phys. 2769 (1970).
8%K,Ca - : W.J. Pietro, B.A. Levy, W.J. Hehre and R.F. Stewart,
9%Ga - Kr: J. Am. Chem. Soc. 19, 2225 (1980).
10%Sc - Zn: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983) + Gaussian.
11% Y - Cd: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983). + Gaussian
12%Elements Reference
13%-------- ----------
14%Na - Ar: J.B. Collins, P.R. Schleyer, J.S. Binkley, J.A. Pople, J. Chem.
15% Phys. 64, 5142 (1976)
16%
17%
18% BASIS SET: (3S) -> [1S]
19 hydrogen: "STO-3G*": [
20 (type: [am = s]
21 {exp coef:0} = {
22 3.425250910 0.15432897
23 0.623913730 0.53532814
24 0.168855400 0.44463454
25 })
26 ]
27%
28% BASIS SET: (3S) -> [1S]
29 helium: "STO-3G*": [
30 (type: [am = s]
31 {exp coef:0} = {
32 6.362421390 0.15432897
33 1.158923000 0.53532814
34 0.313649790 0.44463454
35 })
36 ]
37%
38% BASIS SET: (6S,3P) -> [2S,1P]
39 lithium: "STO-3G*": [
40 (type: [am = s]
41 {exp coef:0} = {
42 16.119575000 0.15432897
43 2.936200700 0.53532814
44 0.794650500 0.44463454
45 })
46 (type: [am = p am = s]
47 {exp coef:1 coef:0} = {
48 0.636289700 -0.09996723 0.15591627
49 0.147860100 0.39951283 0.60768372
50 0.048088700 0.70011547 0.39195739
51 })
52 ]
53%
54% BASIS SET: (6S,3P) -> [2S,1P]
55 beryllium: "STO-3G*": [
56 (type: [am = s]
57 {exp coef:0} = {
58 30.167871000 0.15432897
59 5.495115300 0.53532814
60 1.487192700 0.44463454
61 })
62 (type: [am = p am = s]
63 {exp coef:1 coef:0} = {
64 1.314833100 -0.09996723 0.15591627
65 0.305538900 0.39951283 0.60768372
66 0.099370700 0.70011547 0.39195739
67 })
68 ]
69%
70% BASIS SET: (6S,3P) -> [2S,1P]
71 boron: "STO-3G*": [
72 (type: [am = s]
73 {exp coef:0} = {
74 48.791113000 0.15432897
75 8.887362200 0.53532814
76 2.405267000 0.44463454
77 })
78 (type: [am = p am = s]
79 {exp coef:1 coef:0} = {
80 2.236956100 -0.09996723 0.15591627
81 0.519820500 0.39951283 0.60768372
82 0.169061800 0.70011547 0.39195739
83 })
84 ]
85%
86% BASIS SET: (6S,3P) -> [2S,1P]
87 carbon: "STO-3G*": [
88 (type: [am = s]
89 {exp coef:0} = {
90 71.616837000 0.15432897
91 13.045096000 0.53532814
92 3.530512200 0.44463454
93 })
94 (type: [am = p am = s]
95 {exp coef:1 coef:0} = {
96 2.941249400 -0.09996723 0.15591627
97 0.683483100 0.39951283 0.60768372
98 0.222289900 0.70011547 0.39195739
99 })
100 ]
101%
102% BASIS SET: (6S,3P) -> [2S,1P]
103 nitrogen: "STO-3G*": [
104 (type: [am = s]
105 {exp coef:0} = {
106 99.106169000 0.15432897
107 18.052312000 0.53532814
108 4.885660200 0.44463454
109 })
110 (type: [am = p am = s]
111 {exp coef:1 coef:0} = {
112 3.780455900 -0.09996723 0.15591627
113 0.878496600 0.39951283 0.60768372
114 0.285714400 0.70011547 0.39195739
115 })
116 ]
117%
118% BASIS SET: (6S,3P) -> [2S,1P]
119 oxygen: "STO-3G*": [
120 (type: [am = s]
121 {exp coef:0} = {
122 130.709320000 0.15432897
123 23.808861000 0.53532814
124 6.443608300 0.44463454
125 })
126 (type: [am = p am = s]
127 {exp coef:1 coef:0} = {
128 5.033151300 -0.09996723 0.15591627
129 1.169596100 0.39951283 0.60768372
130 0.380389000 0.70011547 0.39195739
131 })
132 ]
133%
134% BASIS SET: (6S,3P) -> [2S,1P]
135 fluorine: "STO-3G*": [
136 (type: [am = s]
137 {exp coef:0} = {
138 166.679130000 0.15432897
139 30.360812000 0.53532814
140 8.216820700 0.44463454
141 })
142 (type: [am = p am = s]
143 {exp coef:1 coef:0} = {
144 6.464803200 -0.09996723 0.15591627
145 1.502281200 0.39951283 0.60768372
146 0.488588500 0.70011547 0.39195739
147 })
148 ]
149%
150% BASIS SET: (6S,3P) -> [2S,1P]
151 neon: "STO-3G*": [
152 (type: [am = s]
153 {exp coef:0} = {
154 207.015610000 0.15432897
155 37.708151000 0.53532814
156 10.205297000 0.44463454
157 })
158 (type: [am = p am = s]
159 {exp coef:1 coef:0} = {
160 8.246315100 -0.09996723 0.15591627
161 1.916266200 0.39951283 0.60768372
162 0.623229300 0.70011547 0.39195739
163 })
164 ]
165%
166% BASIS SET: (9S,6P) -> [3S,2P]
167 sodium: "STO-3G*": [
168 (type: [am = s]
169 {exp coef:0} = {
170 250.772430000 0.15432897
171 45.678511000 0.53532814
172 12.362388000 0.44463454
173 })
174 (type: [am = p am = s]
175 {exp coef:1 coef:0} = {
176 12.040193000 -0.09996723 0.15591628
177 2.797881900 0.39951283 0.60768372
178 0.909958000 0.70011547 0.39195739
179 })
180 (type: [am = p am = s]
181 {exp coef:1 coef:0} = {
182 1.478740600 -0.21962037 0.01058760
183 0.412564900 0.22559543 0.59516701
184 0.161475100 0.90039843 0.46200101
185 })
186% AUGMENTING FUNCTIONS: (1d)
187 (type: [(am = d puream = 1)]
188 {exp coef:0} = {
189 0.09000000 1.00000000
190 })
191 ]
192%
193% BASIS SET: (9S,6P) -> [3S,2P]
194 magnesium: "STO-3G*": [
195 (type: [am = s]
196 {exp coef:0} = {
197 299.237400000 0.15432897
198 54.506470000 0.53532814
199 14.751580000 0.44463454
200 })
201 (type: [am = p am = s]
202 {exp coef:1 coef:0} = {
203 15.121820000 -0.09996723 0.15591628
204 3.513987000 0.39951283 0.60768372
205 1.142857000 0.70011547 0.39195739
206 })
207 (type: [am = p am = s]
208 {exp coef:1 coef:0} = {
209 1.395448000 -0.21962037 0.01058760
210 0.389326000 0.22559543 0.59516701
211 0.152380000 0.90039843 0.46200101
212 })
213% AUGMENTING FUNCTIONS: (1d)
214 (type: [(am = d puream = 1)]
215 {exp coef:0} = {
216 0.09000000 1.00000000
217 })
218 ]
219%
220% BASIS SET: (9S,6P) -> [3S,2P]
221 aluminum: "STO-3G*": [
222 (type: [am = s]
223 {exp coef:0} = {
224 351.421476700 0.15432897
225 64.011860670 0.53532814
226 17.324107610 0.44463454
227 })
228 (type: [am = p am = s]
229 {exp coef:1 coef:0} = {
230 18.899396210 -0.09996723 0.15591628
231 4.391813233 0.39951283 0.60768372
232 1.428353970 0.70011547 0.39195739
233 })
234 (type: [am = p am = s]
235 {exp coef:1 coef:0} = {
236 1.395448293 -0.21962037 0.01058760
237 0.389326532 0.22559543 0.59516701
238 0.152379766 0.90039843 0.46200101
239 })
240% AUGMENTING FUNCTIONS: (1d)
241 (type: [(am = d puream = 1)]
242 {exp coef:0} = {
243 0.39000000 1.00000000
244 })
245 ]
246%
247% BASIS SET: (9S,6P) -> [3S,2P]
248 silicon: "STO-3G*": [
249 (type: [am = s]
250 {exp coef:0} = {
251 407.797551400 0.15432897
252 74.280833050 0.53532814
253 20.103292290 0.44463454
254 })
255 (type: [am = p am = s]
256 {exp coef:1 coef:0} = {
257 23.193656060 -0.09996723 0.15591628
258 5.389706871 0.39951283 0.60768372
259 1.752899952 0.70011547 0.39195739
260 })
261 (type: [am = p am = s]
262 {exp coef:1 coef:0} = {
263 1.478740622 -0.21962037 0.01058760
264 0.412564880 0.22559543 0.59516701
265 0.161475098 0.90039843 0.46200101
266 })
267% AUGMENTING FUNCTIONS: (1d)
268 (type: [(am = d puream = 1)]
269 {exp coef:0} = {
270 0.39000000 1.00000000
271 })
272 ]
273%
274% BASIS SET: (9S,6P) -> [3S,2P]
275 phosphorus: "STO-3G*": [
276 (type: [am = s]
277 {exp coef:0} = {
278 468.365637800 0.15432897
279 85.313385590 0.53532814
280 23.089131560 0.44463454
281 })
282 (type: [am = p am = s]
283 {exp coef:1 coef:0} = {
284 28.032639580 -0.09996723 0.15591628
285 6.514182577 0.39951283 0.60768372
286 2.118614352 0.70011547 0.39195739
287 })
288 (type: [am = p am = s]
289 {exp coef:1 coef:0} = {
290 1.743103231 -0.21962037 0.01058760
291 0.486321377 0.22559543 0.59516701
292 0.190342891 0.90039843 0.46200101
293 })
294% AUGMENTING FUNCTIONS: (1d)
295 (type: [(am = d puream = 1)]
296 {exp coef:0} = {
297 0.39000000 1.00000000
298 })
299 ]
300%
301% BASIS SET: (9S,6P) -> [3S,2P]
302 sulfur: "STO-3G*": [
303 (type: [am = s]
304 {exp coef:0} = {
305 533.125735900 0.15432897
306 97.109518300 0.53532814
307 26.281625420 0.44463454
308 })
309 (type: [am = p am = s]
310 {exp coef:1 coef:0} = {
311 33.329751730 -0.09996723 0.15591628
312 7.745117521 0.39951283 0.60768372
313 2.518952599 0.70011547 0.39195739
314 })
315 (type: [am = p am = s]
316 {exp coef:1 coef:0} = {
317 2.029194274 -0.21962037 0.01058760
318 0.566140052 0.22559543 0.59516701
319 0.221583379 0.90039843 0.46200101
320 })
321% AUGMENTING FUNCTIONS: (1d)
322 (type: [(am = d puream = 1)]
323 {exp coef:0} = {
324 0.39000000 1.00000000
325 })
326 ]
327%
328% BASIS SET: (9S,6P) -> [3S,2P]
329 chlorine: "STO-3G*": [
330 (type: [am = s]
331 {exp coef:0} = {
332 601.345613600 0.15432897
333 109.535854200 0.53532814
334 29.644676860 0.44463454
335 })
336 (type: [am = p am = s]
337 {exp coef:1 coef:0} = {
338 38.960418890 -0.09996723 0.15591628
339 9.053563477 0.39951283 0.60768372
340 2.944499834 0.70011547 0.39195739
341 })
342 (type: [am = p am = s]
343 {exp coef:1 coef:0} = {
344 2.129386495 -0.21962037 0.01058760
345 0.594093427 0.22559543 0.59516701
346 0.232524141 0.90039843 0.46200101
347 })
348% AUGMENTING FUNCTIONS: (1d)
349 (type: [(am = d puream = 1)]
350 {exp coef:0} = {
351 0.39000000 1.00000000
352 })
353 ]
354%
355% BASIS SET: (9S,6P) -> [3S,2P]
356 argon: "STO-3G*": [
357 (type: [am = s]
358 {exp coef:0} = {
359 674.446518400 0.15432897
360 122.851275300 0.53532814
361 33.248349450 0.44463454
362 })
363 (type: [am = p am = s]
364 {exp coef:1 coef:0} = {
365 45.164243920 -0.09996723 0.15591628
366 10.495199000 0.39951283 0.60768372
367 3.413364448 0.70011547 0.39195739
368 })
369 (type: [am = p am = s]
370 {exp coef:1 coef:0} = {
371 2.621366518 -0.21962037 0.01058760
372 0.731354605 0.22559543 0.59516701
373 0.286247236 0.90039843 0.46200101
374 })
375% AUGMENTING FUNCTIONS: (1d)
376 (type: [(am = d puream = 1)]
377 {exp coef:0} = {
378 0.39000000 1.00000000
379 })
380 ]
381)
Note: See TracBrowser for help on using the repository browser.