source: ThirdParty/mpqc_open/lib/basis/pc-0.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: 6.0 KB
Line 
1basis: (
2 hydrogen: "pc-0": [
3 (type: [am=s]
4 {exp coef:0} = {
5 0.43448e+01 0.79299e-01
6 0.66049e+00 0.42422e+00
7 })
8 (type: [am=s]
9 {exp coef:0} = {
10 0.13669e+00 0.10000e+01
11 })
12 ]
13 carbon: "pc-0": [
14 (type: [am=s]
15 {exp coef:0} = {
16 0.44651e+03 0.19777e-01
17 0.67462e+02 0.14304e+00
18 0.15067e+02 0.20390e+00
19 })
20 (type: [am=s]
21 {exp coef:0} = {
22 0.67462e+02 -0.80909e-02
23 0.15067e+02 0.27790e+00
24 0.39388e+01 0.58957e+00
25 })
26 (type: [am=s]
27 {exp coef:0} = {
28 0.29991e+00 0.10000e+01
29 })
30 (type: [am=p]
31 {exp coef:0} = {
32 0.43677e+01 0.11350e+00
33 0.86982e+00 0.47074e+00
34 })
35 (type: [am=p]
36 {exp coef:0} = {
37 0.18893e+00 0.10000e+01
38 })
39 ]
40 nitrogen: "pc-0": [
41 (type: [am=s]
42 {exp coef:0} = {
43 0.61585e+03 0.19588e-01
44 0.93044e+02 0.14694e+00
45 0.20848e+02 0.15565e+00
46 })
47 (type: [am=s]
48 {exp coef:0} = {
49 0.93044e+02 -0.12052e-01
50 0.20848e+02 0.30201e+00
51 0.54959e+01 0.54102e+00
52 })
53 (type: [am=s]
54 {exp coef:0} = {
55 0.42624e+00 0.10000e+01
56 })
57 (type: [am=p]
58 {exp coef:0} = {
59 0.62680e+01 0.12135e+00
60 0.12690e+01 0.48013e+00
61 })
62 (type: [am=p]
63 {exp coef:0} = {
64 0.27390e+00 0.10000e+01
65 })
66 ]
67 oxygen: "pc-0": [
68 (type: [am=s]
69 {exp coef:0} = {
70 0.81212e+03 0.19448e-01
71 0.12269e+03 0.14795e+00
72 0.27561e+02 0.13420e+00
73 })
74 (type: [am=s]
75 {exp coef:0} = {
76 0.12269e+03 -0.13358e-01
77 0.27561e+02 0.31565e+00
78 0.73173e+01 0.52789e+00
79 })
80 (type: [am=s]
81 {exp coef:0} = {
82 0.57924e+00 0.10000e+01
83 })
84 (type: [am=p]
85 {exp coef:0} = {
86 0.82178e+01 0.12882e+00
87 0.16754e+01 0.48612e+00
88 })
89 (type: [am=p]
90 {exp coef:0} = {
91 0.35067e+00 0.10000e+01
92 })
93 ]
94 fluorine: "pc-0": [
95 (type: [am=s]
96 {exp coef:0} = {
97 0.10351e+04 0.19350e-01
98 0.15638e+03 0.14900e+00
99 0.35196e+02 0.11613e+00
100 })
101 (type: [am=s]
102 {exp coef:0} = {
103 0.15638e+03 -0.14455e-01
104 0.35196e+02 0.32585e+00
105 0.93921e+01 0.51561e+00
106 })
107 (type: [am=s]
108 {exp coef:0} = {
109 0.75342e+00 0.10000e+01
110 })
111 (type: [am=p]
112 {exp coef:0} = {
113 0.10599e+02 0.13258e+00
114 0.21733e+01 0.48902e+00
115 })
116 (type: [am=p]
117 {exp coef:0} = {
118 0.44871e+00 0.10000e+01
119 })
120 ]
121 silicon: "pc-0": [
122 (type: [am=s]
123 {exp coef:0} = {
124 0.77430e+04 0.48825e-02
125 0.11647e+04 0.36741e-01
126 0.26482e+03 0.16695e+00
127 0.73968e+02 0.45657e+00
128 0.22912e+02 0.49043e+00
129 })
130 (type: [am=s]
131 {exp coef:0} = {
132 0.11647e+04 -0.29111e-03
133 0.26482e+03 -0.14122e-02
134 0.73968e+02 -0.26046e-01
135 0.22912e+02 -0.50933e-01
136 0.43741e+01 0.10810e+00
137 })
138 (type: [am=s]
139 {exp coef:0} = {
140 0.26482e+03 0.44437e-03
141 0.73968e+02 0.38067e-02
142 0.22912e+02 0.17078e-01
143 0.43741e+01 -0.10569e+00
144 0.15391e+01 -0.20429e+00
145 })
146 (type: [am=s]
147 {exp coef:0} = {
148 0.16775e+00 0.10000e+01
149 })
150 (type: [am=p]
151 {exp coef:0} = {
152 0.96080e+02 0.28035e-01
153 0.22150e+02 0.16819e+00
154 0.65630e+01 0.45197e+00
155 0.20250e+01 0.50132e+00
156 })
157 (type: [am=p]
158 {exp coef:0} = {
159 0.22150e+02 -0.72797e-03
160 0.65630e+01 -0.86644e-02
161 0.20250e+01 -0.35344e-02
162 0.47780e+00 0.31085e+00
163 })
164 (type: [am=p]
165 {exp coef:0} = {
166 0.12824e+00 0.10000e+01
167 })
168 ]
169 phosphorus: "pc-0": [
170 (type: [am=s]
171 {exp coef:0} = {
172 0.89908e+04 0.48206e-02
173 0.13524e+04 0.36392e-01
174 0.30750e+03 0.16563e+00
175 0.85941e+02 0.46217e+00
176 0.26671e+02 0.50582e+00
177 })
178 (type: [am=s]
179 {exp coef:0} = {
180 0.13524e+04 -0.28900e-03
181 0.30750e+03 -0.12638e-02
182 0.85941e+02 -0.24790e-01
183 0.26671e+02 -0.46165e-01
184 0.51881e+01 0.70180e-01
185 })
186 (type: [am=s]
187 {exp coef:0} = {
188 0.30750e+03 0.54512e-03
189 0.85941e+02 0.46838e-02
190 0.26671e+02 0.21160e-01
191 0.51881e+01 -0.12534e+00
192 0.18778e+01 -0.22427e+00
193 })
194 (type: [am=s]
195 {exp coef:0} = {
196 0.22010e+00 0.10000e+01
197 })
198 (type: [am=p]
199 {exp coef:0} = {
200 0.11164e+03 0.28663e-01
201 0.25784e+02 0.17265e+00
202 0.76725e+01 0.46181e+00
203 0.23996e+01 0.49174e+00
204 })
205 (type: [am=p]
206 {exp coef:0} = {
207 0.25784e+02 -0.68545e-03
208 0.76725e+01 -0.11296e-01
209 0.23996e+01 0.32962e-02
210 0.54943e+00 0.41613e+00
211 })
212 (type: [am=p]
213 {exp coef:0} = {
214 0.14748e+00 0.10000e+01
215 })
216 ]
217 sulfur: "pc-0": [
218 (type: [am=s]
219 {exp coef:0} = {
220 0.10330e+05 0.47685e-02
221 0.15537e+04 0.36209e-01
222 0.35330e+03 0.16491e+00
223 0.98805e+02 0.47548e+00
224 0.30716e+02 0.53319e+00
225 })
226 (type: [am=s]
227 {exp coef:0} = {
228 0.15537e+04 -0.28903e-03
229 0.35330e+03 -0.11575e-02
230 0.98805e+02 -0.23993e-01
231 0.30716e+02 -0.42830e-01
232 0.60633e+01 0.42063e-01
233 })
234 (type: [am=s]
235 {exp coef:0} = {
236 0.35330e+03 0.62501e-03
237 0.98805e+02 0.53881e-02
238 0.30716e+02 0.24521e-01
239 0.60633e+01 -0.14132e+00
240 0.22475e+01 -0.23948e+00
241 })
242 (type: [am=s]
243 {exp coef:0} = {
244 0.27853e+00 0.10000e+01
245 })
246 (type: [am=p]
247 {exp coef:0} = {
248 0.12976e+03 0.28706e-01
249 0.30025e+02 0.17420e+00
250 0.89733e+01 0.46709e+00
251 0.28440e+01 0.48571e+00
252 })
253 (type: [am=p]
254 {exp coef:0} = {
255 0.30025e+02 -0.11785e-03
256 0.89733e+01 -0.14483e-01
257 0.28440e+01 0.15939e-01
258 0.63361e+00 0.48257e+00
259 })
260 (type: [am=p]
261 {exp coef:0} = {
262 0.16955e+00 0.10000e+01
263 })
264 ]
265 chlorine: "pc-0": [
266 (type: [am=s]
267 {exp coef:0} = {
268 0.11759e+05 0.47248e-02
269 0.17686e+04 0.36546e-01
270 0.40219e+03 0.16597e+00
271 0.11254e+03 0.52530e+00
272 0.35039e+02 0.61955e+00
273 })
274 (type: [am=s]
275 {exp coef:0} = {
276 0.17686e+04 -0.29053e-03
277 0.40219e+03 -0.10664e-02
278 0.11254e+03 -0.23406e-01
279 0.35039e+02 -0.39915e-01
280 0.69956e+01 0.17937e-01
281 })
282 (type: [am=s]
283 {exp coef:0} = {
284 0.40219e+03 0.69197e-03
285 0.11254e+03 0.59760e-02
286 0.35039e+02 0.27394e-01
287 0.69956e+01 -0.15516e+00
288 0.26455e+01 -0.25028e+00
289 })
290 (type: [am=s]
291 {exp coef:0} = {
292 0.34157e+00 0.10000e+01
293 })
294 (type: [am=p]
295 {exp coef:0} = {
296 0.15066e+03 0.28299e-01
297 0.34933e+02 0.17336e+00
298 0.10492e+02 0.46812e+00
299 0.33726e+01 0.48321e+00
300 })
301 (type: [am=p]
302 {exp coef:0} = {
303 0.34933e+02 0.13598e-03
304 0.10492e+02 -0.16611e-01
305 0.33726e+01 0.22351e-01
306 0.75989e+00 0.51192e+00
307 })
308 (type: [am=p]
309 {exp coef:0} = {
310 0.20289e+00 0.10000e+01
311 })
312 ]
313)
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