source: ThirdParty/mpqc_open/lib/basis/sto-2g.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: 8.9 KB
RevLine 
[0b990d]1%BASIS "STO-2G" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5% H - He: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
6%Li - Ne:
7%Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople, J. Chem. Phys.
8% K - Kr: 52, 2769 (1970).
9%
10%
11% BASIS SET: (2S) -> [1S]
12 hydrogen: "STO-2G": [
13 (type: [am = s]
14 {exp coef:0} = {
15 1.309756377 0.43012850
16 0.233135974 0.67891353
17 })
18 ]
19%
20% BASIS SET: (2S) -> [1S]
21 helium: "STO-2G": [
22 (type: [am = s]
23 {exp coef:0} = {
24 2.432879000 0.43012800
25 0.433051000 0.67891400
26 })
27 ]
28%
29% BASIS SET: (4S,2P) -> [2S,1P]
30 lithium: "STO-2G": [
31 (type: [am = s]
32 {exp coef:0} = {
33 6.163845000 0.43012800
34 1.097161000 0.67891400
35 })
36 (type: [am = p am = s]
37 {exp coef:1 coef:0} = {
38 0.245916000 0.04947200 0.51154100
39 0.062371000 0.96378200 0.61282000
40 })
41 ]
42%
43% BASIS SET: (4S,2P) -> [2S,1P]
44 beryllium: "STO-2G": [
45 (type: [am = s]
46 {exp coef:0} = {
47 11.535669000 0.43012800
48 2.053343000 0.67891400
49 })
50 (type: [am = p am = s]
51 {exp coef:1 coef:0} = {
52 0.508163000 0.04947200 0.51154100
53 0.128884000 0.96378200 0.61282000
54 })
55 ]
56%
57% BASIS SET: (4S,2P) -> [2S,1P]
58 boron: "STO-2G": [
59 (type: [am = s]
60 {exp coef:0} = {
61 18.656873000 0.43012800
62 3.320914000 0.67891400
63 })
64 (type: [am = p am = s]
65 {exp coef:1 coef:0} = {
66 0.864550000 0.04947200 0.51154100
67 0.219273000 0.96378200 0.61282000
68 })
69 ]
70%
71% BASIS SET: (4S,2P) -> [2S,1P]
72 carbon: "STO-2G": [
73 (type: [am = s]
74 {exp coef:0} = {
75 27.385033030 0.43012850
76 4.874522052 0.67891353
77 })
78 (type: [am = p am = s]
79 {exp coef:1 coef:0} = {
80 1.136748189 0.04947177 0.51154071
81 0.288309360 0.96378241 0.61281990
82 })
83 ]
84%
85% BASIS SET: (4S,2P) -> [2S,1P]
86 nitrogen: "STO-2G": [
87 (type: [am = s]
88 {exp coef:0} = {
89 37.896475000 0.43012800
90 6.745554000 0.67891400
91 })
92 (type: [am = p am = s]
93 {exp coef:1 coef:0} = {
94 1.461089000 0.04947200 0.51154100
95 0.370571000 0.96378200 0.61282000
96 })
97 ]
98%
99% BASIS SET: (4S,2P) -> [2S,1P]
100 oxygen: "STO-2G": [
101 (type: [am = s]
102 {exp coef:0} = {
103 49.980971000 0.43012800
104 8.896588000 0.67891400
105 })
106 (type: [am = p am = s]
107 {exp coef:1 coef:0} = {
108 1.945237000 0.04947200 0.51154100
109 0.493363000 0.96378200 0.61282000
110 })
111 ]
112%
113% BASIS SET: (4S,2P) -> [2S,1P]
114 fluorine: "STO-2G": [
115 (type: [am = s]
116 {exp coef:0} = {
117 63.735202000 0.43012800
118 11.344834000 0.67891400
119 })
120 (type: [am = p am = s]
121 {exp coef:1 coef:0} = {
122 2.498548000 0.04947200 0.51154100
123 0.633698000 0.96378200 0.61282000
124 })
125 ]
126%
127% BASIS SET: (4S,2P) -> [2S,1P]
128 neon: "STO-2G": [
129 (type: [am = s]
130 {exp coef:0} = {
131 79.159168000 0.43012800
132 14.090292000 0.67891400
133 })
134 (type: [am = p am = s]
135 {exp coef:1 coef:0} = {
136 3.187076000 0.04947200 0.51154100
137 0.808327000 0.96378200 0.61282000
138 })
139 ]
140%
141% BASIS SET: (6S,4P) -> [3S,2P]
142 sodium: "STO-2G": [
143 (type: [am = s]
144 {exp coef:0} = {
145 95.891016000 0.43012800
146 17.068552000 0.67891400
147 })
148 (type: [am = p am = s]
149 {exp coef:1 coef:0} = {
150 4.653352000 0.04947200 0.51154100
151 1.180213000 0.96378200 0.61282000
152 })
153 (type: [am = p am = s]
154 {exp coef:1 coef:0} = {
155 0.284005000 -0.29839900 0.34804700
156 0.097439000 1.22798300 0.72225200
157 })
158 ]
159%
160% BASIS SET: (6S,4P) -> [3S,2P]
161 magnesium: "STO-2G": [
162 (type: [am = s]
163 {exp coef:0} = {
164 114.423183000 0.43012800
165 20.367269000 0.67891400
166 })
167 (type: [am = p am = s]
168 {exp coef:1 coef:0} = {
169 5.844355000 0.04947200 0.51154100
170 1.482283000 0.96378200 0.61282000
171 })
172 (type: [am = p am = s]
173 {exp coef:1 coef:0} = {
174 0.317815000 -0.29839900 0.34804700
175 0.109039000 1.22798300 0.72225200
176 })
177 ]
178%
179% BASIS SET: (6S,4P) -> [3S,2P]
180 aluminum: "STO-2G": [
181 (type: [am = s]
182 {exp coef:0} = {
183 134.377461000 0.43012800
184 23.919120000 0.67891400
185 })
186 (type: [am = p am = s]
187 {exp coef:1 coef:0} = {
188 7.304330000 0.04947200 0.51154100
189 1.852571000 0.96378200 0.61282000
190 })
191 (type: [am = p am = s]
192 {exp coef:1 coef:0} = {
193 0.374787000 -0.29839900 0.34804700
194 0.128586000 1.22798300 0.72225200
195 })
196 ]
197%
198% BASIS SET: (6S,4P) -> [3S,2P]
199 silicon: "STO-2G": [
200 (type: [am = s]
201 {exp coef:0} = {
202 155.934691000 0.43012800
203 27.756296000 0.67891400
204 })
205 (type: [am = p am = s]
206 {exp coef:1 coef:0} = {
207 8.963996000 0.04947200 0.51154100
208 2.273506000 0.96378200 0.61282000
209 })
210 (type: [am = p am = s]
211 {exp coef:1 coef:0} = {
212 0.466035000 -0.29839900 0.34804700
213 0.159892000 1.22798300 0.72225200
214 })
215 ]
216%
217% BASIS SET: (6S,4P) -> [3S,2P]
218 phosphorus: "STO-2G": [
219 (type: [am = s]
220 {exp coef:0} = {
221 179.094874000 0.43012800
222 31.878797000 0.67891400
223 })
224 (type: [am = p am = s]
225 {exp coef:1 coef:0} = {
226 10.834189000 0.04947200 0.51154100
227 2.747837000 0.96378200 0.61282000
228 })
229 (type: [am = p am = s]
230 {exp coef:1 coef:0} = {
231 0.587291000 -0.29839900 0.34804700
232 0.201494000 1.22798300 0.72225200
233 })
234 ]
235%
236% BASIS SET: (6S,4P) -> [3S,2P]
237 sulfur: "STO-2G": [
238 (type: [am = s]
239 {exp coef:0} = {
240 203.858009000 0.43012800
241 36.286623000 0.67891400
242 })
243 (type: [am = p am = s]
244 {exp coef:1 coef:0} = {
245 12.881443000 0.04947200 0.51154100
246 3.267074000 0.96378200 0.61282000
247 })
248 (type: [am = p am = s]
249 {exp coef:1 coef:0} = {
250 0.722553000 -0.29839900 0.34804700
251 0.247901000 1.22798300 0.72225200
252 })
253 ]
254%
255% BASIS SET: (6S,4P) -> [3S,2P]
256 chlorine: "STO-2G": [
257 (type: [am = s]
258 {exp coef:0} = {
259 229.944104000 0.43012800
260 40.929935000 0.67891400
261 })
262 (type: [am = p am = s]
263 {exp coef:1 coef:0} = {
264 15.057610000 0.04947200 0.51154100
265 3.819008000 0.96378200 0.61282000
266 })
267 (type: [am = p am = s]
268 {exp coef:1 coef:0} = {
269 0.888346000 -0.29839900 0.34804700
270 0.304783000 1.22798300 0.72225200
271 })
272 ]
273%
274% BASIS SET: (6S,4P) -> [3S,2P]
275 argon: "STO-2G": [
276 (type: [am = s]
277 {exp coef:0} = {
278 257.896619000 0.43012800
279 45.905468000 0.67891400
280 })
281 (type: [am = p am = s]
282 {exp coef:1 coef:0} = {
283 17.455294000 0.04947200 0.51154100
284 4.427124000 0.96378200 0.61282000
285 })
286 (type: [am = p am = s]
287 {exp coef:1 coef:0} = {
288 1.053093000 -0.29839900 0.34804700
289 0.361306000 1.22798300 0.72225200
290 })
291 ]
292%
293% BASIS SET: (8S,6P) -> [4S,3P]
294 potassium: "STO-2G": [
295 (type: [am = s]
296 {exp coef:0} = {
297 295.012146500 0.43012850
298 52.512013370 0.67891353
299 })
300 (type: [am = p am = s]
301 {exp coef:1 coef:0} = {
302 20.252592390 0.04947177 0.51154071
303 5.136592224 0.96378241 0.61281990
304 })
305 (type: [am = p am = s]
306 {exp coef:1 coef:0} = {
307 1.466966455 -0.29839860 0.34804719
308 0.503301550 1.22798289 0.72225232
309 })
310 (type: [am = p am = s]
311 {exp coef:1 coef:0} = {
312 0.254048142 -0.66156030 0.13098905
313 0.102239820 1.51075413 0.89464313
314 })
315 ]
316%
317% BASIS SET: (8S,6P) -> [4S,3P]
318 calcium: "STO-2G": [
319 (type: [am = s]
320 {exp coef:0} = {
321 326.567172700 0.43012850
322 58.128792110 0.67891353
323 })
324 (type: [am = p am = s]
325 {exp coef:1 coef:0} = {
326 23.019151020 0.04947177 0.51154071
327 5.838264545 0.96378241 0.61281990
328 })
329 (type: [am = p am = s]
330 {exp coef:1 coef:0} = {
331 1.757469459 -0.29839860 0.34804719
332 0.602970232 1.22798289 0.72225232
333 })
334 (type: [am = p am = s]
335 {exp coef:1 coef:0} = {
336 0.229785047 -0.66156030 0.13098905
337 0.092475315 1.51075413 0.89464313
338 })
339 ]
340)
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