source: ThirdParty/mpqc_open/lib/basis/4-31g.kv@ 860145

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open 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_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 860145 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: 8.3 KB
RevLine 
[0b990d]1%BASIS "4-31G" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5%H, C - F: R. Ditchfield, W.J. Hehre and J.A. Pople, J. Chem. Phys. 54, 724
6% (1971).
7%He, Ne: Gaussian 90
8%Li, Be: These are actually 5-21G basis sets.
9%Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
10% J. Am. Chem. Soc. 104, 2797 (1983).
11%
12%
13% BASIS SET: (4s) -> [2s]
14 hydrogen: "4-31G": [
15 (type: [am = s]
16 {exp coef:0} = {
17 18.731137000 0.03349460
18 2.825394400 0.23472690
19 0.640121700 0.81375730
20 })
21 (type: [am = s]
22 {exp coef:0} = {
23 0.161277800 1.00000000
24 })
25 ]
26%
27% BASIS SET: (4s) -> [2s]
28 helium: "4-31G": [
29 (type: [am = s]
30 {exp coef:0} = {
31 38.421634000 0.02376600
32 5.778030000 0.15467900
33 1.241774000 0.46963000
34 })
35 (type: [am = s]
36 {exp coef:0} = {
37 0.297964000 1.00000000
38 })
39 ]
40%
41% BASIS SET: (8s,3p) -> [3s,2p]
42 lithium: "4-31G": [
43 (type: [am = s]
44 {exp coef:0} = {
45 275.394440000 0.00612185
46 41.435175000 0.04511296
47 9.366993800 0.19269415
48 2.537725300 0.46854421
49 0.746636500 0.44060752
50 })
51 (type: [am = p am = s]
52 {exp coef:1 coef:0} = {
53 0.734564300 -0.25253680 0.14359173
54 0.087198000 1.09734080 0.94780305
55 })
56 (type: [am = p am = s]
57 {exp coef:1 coef:0} = {
58 0.040438700 1.00000000 1.00000000
59 })
60 ]
61%
62% BASIS SET: (8s,3p) -> [3s,2p]
63 beryllium: "4-31G": [
64 (type: [am = s]
65 {exp coef:0} = {
66 554.010000000 0.00540997
67 83.263100000 0.04025150
68 18.863500000 0.17685800
69 5.177820000 0.45255900
70 1.556020000 0.47029300
71 })
72 (type: [am = p am = s]
73 {exp coef:1 coef:0} = {
74 1.441752491 -0.47742900 0.20114200
75 0.301861060 1.24745000 0.88448300
76 })
77 (type: [am = p am = s]
78 {exp coef:1 coef:0} = {
79 0.100961387 1.00000000 1.00000000
80 })
81 ]
82%
83% BASIS SET: (8s,4p) -> [3s,2p]
84 boron: "4-31G": [
85 (type: [am = s]
86 {exp coef:0} = {
87 330.752850000 0.01799420
88 49.843865000 0.12469370
89 11.117054000 0.43433540
90 2.922724300 0.56097940
91 })
92 (type: [am = p am = s]
93 {exp coef:1 coef:0} = {
94 5.681264600 -0.13038710 0.06374290
95 1.454404600 -0.25143440 0.27613310
96 0.428378600 1.20512920 0.77738660
97 })
98 (type: [am = p am = s]
99 {exp coef:1 coef:0} = {
100 0.144219200 1.00000000 1.00000000
101 })
102 ]
103%
104% BASIS SET: (8S,4P) -> [3S,2P]
105 carbon: "4-31G": [
106 (type: [am = s]
107 {exp coef:0} = {
108 486.966930000 0.01772580
109 73.371094000 0.12347870
110 16.413458000 0.43387540
111 4.344983600 0.56150420
112 })
113 (type: [am = p am = s]
114 {exp coef:1 coef:0} = {
115 8.673525300 -0.12138370 0.06354540
116 2.096619300 -0.22733850 0.29826780
117 0.604651300 1.18517390 0.76210320
118 })
119 (type: [am = p am = s]
120 {exp coef:1 coef:0} = {
121 0.183557800 1.00000000 1.00000000
122 })
123 ]
124%
125% BASIS SET: (8S,4P) -> [3S,2P]
126 nitrogen: "4-31G": [
127 (type: [am = s]
128 {exp coef:0} = {
129 671.279500000 0.01759825
130 101.201700000 0.12284624
131 22.699970000 0.43378214
132 6.040609000 0.56141822
133 })
134 (type: [am = p am = s]
135 {exp coef:1 coef:0} = {
136 12.393599700 -0.11748930 0.06402034
137 2.922382800 -0.21399402 0.31120256
138 0.832528080 1.17450211 0.75274824
139 })
140 (type: [am = p am = s]
141 {exp coef:1 coef:0} = {
142 0.225964000 1.00000000 1.00000000
143 })
144 ]
145%
146% BASIS SET: (8S,4P) -> [3S,2P]
147 oxygen: "4-31G": [
148 (type: [am = s]
149 {exp coef:0} = {
150 883.272860000 0.01755060
151 133.129280000 0.12282920
152 29.906408000 0.43488360
153 7.978677200 0.56001080
154 })
155 (type: [am = p am = s]
156 {exp coef:1 coef:0} = {
157 16.194447000 -0.11340100 0.06854530
158 3.780086000 -0.17728650 0.33122540
159 1.070983600 1.15040790 0.73460790
160 })
161 (type: [am = p am = s]
162 {exp coef:1 coef:0} = {
163 0.283879800 1.00000000 1.00000000
164 })
165 ]
166%
167% BASIS SET: (8S,4P) -> [3S,2P]
168 fluorine: "4-31G": [
169 (type: [am = s]
170 {exp coef:0} = {
171 1126.163000000 0.01747580
172 169.743200000 0.12252300
173 38.181510000 0.43499900
174 10.212040000 0.55981200
175 })
176 (type: [am = p am = s]
177 {exp coef:1 coef:0} = {
178 21.495370000 -0.11105700 0.06988800
179 4.989778000 -0.16832200 0.33938800
180 1.403574000 1.14362600 0.72795900
181 })
182 (type: [am = p am = s]
183 {exp coef:1 coef:0} = {
184 0.373031800 1.00000000 1.00000000
185 })
186 ]
187%
188% BASIS SET: (8S,4P) -> [3S,2P]
189 neon: "4-31G": [
190 (type: [am = s]
191 {exp coef:0} = {
192 1397.932100000 0.01742381
193 210.769780000 0.12227275
194 47.467257000 0.43501423
195 12.722626000 0.55971464
196 })
197 (type: [am = p am = s]
198 {exp coef:1 coef:0} = {
199 27.213033000 -0.10960944 0.07044031
200 6.294134400 -0.16412489 0.34399305
201 1.760051300 1.14015159 0.72451496
202 })
203 (type: [am = p am = s]
204 {exp coef:1 coef:0} = {
205 0.461867000 1.00000000 1.00000000
206 })
207 ]
208%
209% BASIS SET: (12s,8p) -> [4s,3p]
210 phosphorus: "4-31G": [
211 (type: [am = s]
212 {exp coef:0} = {
213 3018.671800000 0.01852131
214 455.127121000 0.12990486
215 102.314730000 0.45510029
216 27.617847300 0.53313186
217 })
218 (type: [am = p am = s]
219 {exp coef:1 coef:0} = {
220 114.429401000 -0.02475030 0.02741400
221 26.582295900 -0.13509246 0.16907914
222 7.871888900 0.22773608 0.46910209
223 2.487857250 0.87559312 0.51815306
224 })
225 (type: [am = p am = s]
226 {exp coef:1 coef:0} = {
227 50.750619000 -0.04511922 0.00377907
228 1.672862420 -0.85047299 -0.04634384
229 0.621097412 1.59628585 1.03394429
230 })
231 (type: [am = p am = s]
232 {exp coef:1 coef:0} = {
233 0.167016007 1.00000000 1.00000000
234 })
235 ]
236%
237% BASIS SET: (12s,8p) -> [4s,3p]
238 sulfur: "4-31G": [
239 (type: [am = s]
240 {exp coef:0} = {
241 3442.124400000 0.01849210
242 518.913100000 0.12982200
243 116.690900000 0.45504180
244 31.571647000 0.53300840
245 })
246 (type: [am = p am = s]
247 {exp coef:1 coef:0} = {
248 127.440580000 -0.02726460 0.02915200
249 29.747667000 -0.14248340 0.17795970
250 8.834664200 0.25970430 0.48362370
251 2.817389800 0.85254730 0.49425530
252 })
253 (type: [am = p am = s]
254 {exp coef:1 coef:0} = {
255 3.729185400 -0.27753150 -0.03375090
256 1.406770200 -0.45764350 0.14571100
257 0.548110000 1.43168430 0.89828870
258 })
259 (type: [am = p am = s]
260 {exp coef:1 coef:0} = {
261 0.170380900 1.00000000 1.00000000
262 })
263 ]
264%
265% BASIS SET: (12s,8p) -> [4s,3p]
266 chlorine: "4-31G": [
267 (type: [am = s]
268 {exp coef:0} = {
269 3910.302600000 0.01837940
270 589.551800000 0.12914010
271 132.593920000 0.45404480
272 35.903542000 0.53443940
273 })
274 (type: [am = p am = s]
275 {exp coef:1 coef:0} = {
276 147.765350000 -0.02674330 0.02886450
277 34.506075000 -0.14469110 0.17796470
278 10.286471000 0.25170350 0.48699980
279 3.311147300 0.85982030 0.48901840
280 })
281 (type: [am = p am = s]
282 {exp coef:1 coef:0} = {
283 4.280284910 -0.27039630 -0.03670280
284 1.641016670 -0.34162970 0.19184920
285 0.614478503 1.35002450 0.86433760
286 })
287 (type: [am = p am = s]
288 {exp coef:1 coef:0} = {
289 0.195659411 1.00000000 1.00000000
290 })
291 ]
292)
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