source: ThirdParty/mpqc_open/lib/basis/dzp_P_diffuse_LdunningR.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: 7.8 KB
RevLine 
[0b990d]1%BASIS "DZP + Diffuse (Dunning)" CARTESIAN
2basis:(
3%T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).
4% T.H. DUNNING, JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,
5% VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
6% H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
7% THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
8% Si - Cl: E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
9%T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,
10% VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
11%
12%
13% BASIS SET: (4s) -> [2s]
14 hydrogen: "DZP + Diffuse (Dunning)": [
15 (type: [am = s]
16 {exp coef:0} = {
17 19.240600000 0.03282800
18 2.899200000 0.23120800
19 0.653400000 0.81723800
20 })
21 (type: [am = s]
22 {exp coef:0} = {
23 0.177600000 1.00000000
24 })
25% AUGMENTING FUNCTIONS: (1p)
26 (type: [am = p]
27 {exp coef:0} = {
28 1.00000000 1.00000000
29 })
30% AUGMENTING FUNCTIONS: Diffuse (1s)
31 (type: [am = s]
32 {exp coef:0} = {
33 0.04827300 1.00000000
34 })
35 ]
36%
37% BASIS SET: (9s,5p) -> [4s,2p]
38 boron: "DZP + Diffuse (Dunning)": [
39 (type: [am = s]
40 {exp coef:0} = {
41 2788.410000000 0.00212200
42 419.039000000 0.01617100
43 96.468300000 0.07835600
44 28.069400000 0.26325000
45 9.376000000 0.59672900
46 1.305700000 0.23039700
47 })
48 (type: [am = s]
49 {exp coef:0} = {
50 3.406200000 1.00000000
51 })
52 (type: [am = s]
53 {exp coef:0} = {
54 0.324500000 1.00000000
55 })
56 (type: [am = s]
57 {exp coef:0} = {
58 0.102200000 1.00000000
59 })
60 (type: [am = p]
61 {exp coef:0} = {
62 11.341300000 0.01798700
63 2.436000000 0.11033900
64 0.683600000 0.38311100
65 0.213400000 0.64786000
66 })
67 (type: [am = p]
68 {exp coef:0} = {
69 0.070100000 1.00000000
70 })
71% AUGMENTING FUNCTIONS: (1d)
72 (type: [am = d]
73 {exp coef:0} = {
74 0.70000000 1.00000000
75 })
76% AUGMENTING FUNCTIONS: Diffuse (1p)
77 (type: [am = p]
78 {exp coef:0} = {
79 0.01900000 1.00000000
80 })
81 ]
82%
83% BASIS SET: (9s,5p) -> [4s,2p]
84 carbon: "DZP + Diffuse (Dunning)": [
85 (type: [am = s]
86 {exp coef:0} = {
87 4232.610000000 0.00202900
88 634.882000000 0.01553500
89 146.097000000 0.07541100
90 42.497400000 0.25712100
91 14.189200000 0.59655500
92 1.966600000 0.24251700
93 })
94 (type: [am = s]
95 {exp coef:0} = {
96 5.147700000 1.00000000
97 })
98 (type: [am = s]
99 {exp coef:0} = {
100 0.496200000 1.00000000
101 })
102 (type: [am = s]
103 {exp coef:0} = {
104 0.153300000 1.00000000
105 })
106 (type: [am = p]
107 {exp coef:0} = {
108 18.155700000 0.01853400
109 3.986400000 0.11544200
110 1.142900000 0.38620600
111 0.359400000 0.64008900
112 })
113 (type: [am = p]
114 {exp coef:0} = {
115 0.114600000 1.00000000
116 })
117% AUGMENTING FUNCTIONS: (1d)
118 (type: [am = d]
119 {exp coef:0} = {
120 0.75000000 1.00000000
121 })
122% AUGMENTING FUNCTIONS: Diffuse (1p)
123 (type: [am = p]
124 {exp coef:0} = {
125 0.03400000 1.00000000
126 })
127 ]
128%
129% BASIS SET: (9s,5p) -> [4s,2p]
130 nitrogen: "DZP + Diffuse (Dunning)": [
131 (type: [am = s]
132 {exp coef:0} = {
133 5909.440000000 0.00200400
134 887.451000000 0.01531000
135 204.749000000 0.07429300
136 59.837600000 0.25336400
137 19.998100000 0.60057600
138 2.686000000 0.24511100
139 })
140 (type: [am = s]
141 {exp coef:0} = {
142 7.192700000 1.00000000
143 })
144 (type: [am = s]
145 {exp coef:0} = {
146 0.700000000 1.00000000
147 })
148 (type: [am = s]
149 {exp coef:0} = {
150 0.213300000 1.00000000
151 })
152 (type: [am = p]
153 {exp coef:0} = {
154 26.786000000 0.01825700
155 5.956400000 0.11640700
156 1.707400000 0.39011100
157 0.531400000 0.63722100
158 })
159 (type: [am = p]
160 {exp coef:0} = {
161 0.165400000 1.00000000
162 })
163% AUGMENTING FUNCTIONS: (1d)
164 (type: [am = d]
165 {exp coef:0} = {
166 0.80000000 1.00000000
167 })
168% AUGMENTING FUNCTIONS: Diffuse (1p)
169 (type: [am = p]
170 {exp coef:0} = {
171 0.04800000 1.00000000
172 })
173 ]
174%
175% BASIS SET: (9s,5p) -> [4s,2p]
176 oxygen: "DZP + Diffuse (Dunning)": [
177 (type: [am = s]
178 {exp coef:0} = {
179 7816.540000000 0.00203100
180 1175.820000000 0.01543600
181 273.188000000 0.07377100
182 81.169600000 0.24760600
183 27.183600000 0.61183200
184 3.413600000 0.24120500
185 })
186 (type: [am = s]
187 {exp coef:0} = {
188 9.532200000 1.00000000
189 })
190 (type: [am = s]
191 {exp coef:0} = {
192 0.939800000 1.00000000
193 })
194 (type: [am = s]
195 {exp coef:0} = {
196 0.284600000 1.00000000
197 })
198 (type: [am = p]
199 {exp coef:0} = {
200 35.183200000 0.01958000
201 7.904000000 0.12418900
202 2.305100000 0.39472700
203 0.717100000 0.62737500
204 })
205 (type: [am = p]
206 {exp coef:0} = {
207 0.213700000 1.00000000
208 })
209% AUGMENTING FUNCTIONS: (1d)
210 (type: [am = d]
211 {exp coef:0} = {
212 0.85000000 1.00000000
213 })
214% AUGMENTING FUNCTIONS: Diffuse (1p)
215 (type: [am = p]
216 {exp coef:0} = {
217 0.05900000 1.00000000
218 })
219 ]
220%
221% BASIS SET: (9s,5p) -> [4s,2p]
222 fluorine: "DZP + Diffuse (Dunning)": [
223 (type: [am = s]
224 {exp coef:0} = {
225 9994.790000000 0.00201700
226 1506.030000000 0.01529500
227 350.269000000 0.07311000
228 104.053000000 0.24642000
229 34.843200000 0.61259300
230 4.368800000 0.24248900
231 })
232 (type: [am = s]
233 {exp coef:0} = {
234 12.216400000 1.00000000
235 })
236 (type: [am = s]
237 {exp coef:0} = {
238 1.207800000 1.00000000
239 })
240 (type: [am = s]
241 {exp coef:0} = {
242 0.363400000 1.00000000
243 })
244 (type: [am = p]
245 {exp coef:0} = {
246 44.355500000 0.02086800
247 10.082000000 0.13009200
248 2.995900000 0.39621900
249 0.938300000 0.62036800
250 })
251 (type: [am = p]
252 {exp coef:0} = {
253 0.273300000 1.00000000
254 })
255% AUGMENTING FUNCTIONS: (1d)
256 (type: [am = d]
257 {exp coef:0} = {
258 0.90000000 1.00000000
259 })
260% AUGMENTING FUNCTIONS: Diffuse (1p)
261 (type: [am = p]
262 {exp coef:0} = {
263 0.07400000 1.00000000
264 })
265 ]
266%
267% BASIS SET: (9s,5p) -> [4s,2p]
268 neon: "DZP + Diffuse (Dunning)": [
269 (type: [am = s]
270 {exp coef:0} = {
271 12100.000000000 0.00120000
272 1821.000000000 0.00909200
273 432.800000000 0.04130500
274 132.500000000 0.13786700
275 43.770000000 0.36243300
276 14.910000000 0.47224700
277 5.127000000 0.13003500
278 })
279 (type: [am = s]
280 {exp coef:0} = {
281 14.910000000 1.00000000
282 })
283 (type: [am = s]
284 {exp coef:0} = {
285 1.491000000 1.00000000
286 })
287 (type: [am = s]
288 {exp coef:0} = {
289 0.446800000 1.00000000
290 })
291 (type: [am = p]
292 {exp coef:0} = {
293 56.450000000 0.02087500
294 12.920000000 0.13003200
295 3.865000000 0.39567900
296 1.203000000 0.62145000
297 })
298 (type: [am = p]
299 {exp coef:0} = {
300 0.344400000 1.00000000
301 })
302% AUGMENTING FUNCTIONS: (1d)
303 (type: [am = d]
304 {exp coef:0} = {
305 0.95000000 1.00000000
306 })
307% AUGMENTING FUNCTIONS: Diffuse (1p)
308 (type: [am = p]
309 {exp coef:0} = {
310 0.08900000 1.00000000
311 })
312 ]
313)
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