source: ThirdParty/mpqc_open/src/lib/chemistry/qc/cints/cintstest.in@ bbc982

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 bbc982 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: 7.7 KB
Line 
1% Test -*- KeyVal -*- input for the integrals package.
2
3molecule = $:h2o_2
4basisset = $:currentbas
5
6n2<Molecule>: (
7 { atoms geometry } = {
8 N [ 0.0 0.0 -1.0 ]
9 N [ 0.0 0.0 1.0 ]
10 }
11)
12
13ne2<Molecule>: (
14 { atoms geometry } = {
15 Ne [ 0.0 0.0 -1.0 ]
16 Ne [ 0.0 0.0 1.0 ]
17 }
18)
19
20h2o<Molecule>: (
21 symmetry=c1
22 { atoms geometry} = {
23 H [ 1.5 0.0 -0.3 ]
24 H [ -1.5 0.0 -0.3 ]
25 O [ 0.0 0.0 1.0 ]
26 }
27)
28
29h2o_2<Molecule>: (
30 symmetry = C1
31 unit = angstrom
32 { atoms geometry } = {
33 O [ 0.00000000 0.00000000 0.37000000 ]
34 H [ 0.78000000 0.00000000 -0.18000000 ]
35 H [ -0.78000000 0.00000000 -0.18000000 ]
36 }
37 )
38
39h2odim<Molecule>: (
40 symmetry = C1
41 angstroms = yes
42 { atoms geometry } = {
43 O [ 0.0 0.0 0.0 ]
44 H [ 0.0 0.7 0.7 ]
45 H [ 0.0 -0.7 0.7 ]
46 O [ 10.0 0.0 0.0 ]
47 H [ 10.0 0.7 0.7 ]
48 H [ 10.0 -0.7 0.7 ]
49 }
50)
51
52heh<Molecule>: (
53 symmetry=c1
54 { atoms geometry} = {
55 He [ -1.0 0.0 0.0 ]
56 H [ 1.0 0.0 0.0 ]
57 }
58)
59
60h<Molecule>: (
61 { atoms geometry } = {
62 H [ 0.0 0.0 0.0 ]
63 }
64)
65
66longmol<Molecule>: (
67 symmetry = CS
68 %angstroms = yes
69 { atoms geometry } = {
70 %H [ -2.0 0.3 0.0 ]
71 %C [ -1.0 -0.3 0.0 ]
72 %H [ -1.0 -0.8 0.5 ]
73 %C [ 0.0 0.3 0.0 ]
74 %H [ 0.0 0.8 0.5 ]
75 %C [ 1.0 -0.3 0.0 ]
76 %H [ 1.0 -0.8 0.5 ]
77 %H [ 2.0 0.3 0.0 ]
78
79 C [ -2.42 -0.6670633120 0.0000000000]
80 H [ -2.42 -1.8695710249 1.6614398139]
81 H [ -2.42 -1.8695710249 -1.6614398139]
82 H [ -4.10 0.5277016964 -0.0000000000]
83
84 C [ 0.00 0.9521813537 -0.0000000000]
85 H [ 0.00 2.1740906572 1.6546551675]
86 H [ 0.00 2.1740906572 -1.6546551675]
87 C [ 2.42 -0.9521813537 -0.0000000000]
88 H [ 2.42 -2.1740906572 1.6546551675]
89 H [ 2.42 -2.1740906572 -1.6546551675]
90
91 C [ 4.82 0.9521813537 -0.0000000000]
92 H [ 4.82 2.1740906572 1.6546551675]
93 H [ 4.82 2.1740906572 -1.6546551675]
94 C [ 7.26 -0.9521813537 -0.0000000000]
95 H [ 7.26 -2.1740906572 1.6546551675]
96 H [ 7.26 -2.1740906572 -1.6546551675]
97
98 C [ 9.68 0.9521813537 -0.0000000000]
99 H [ 9.68 2.1740906572 1.6546551675]
100 H [ 9.68 2.1740906572 -1.6546551675]
101 C [ 12.10 -0.9521813537 -0.0000000000]
102 H [ 12.10 -2.1740906572 1.6546551675]
103 H [ 12.10 -2.1740906572 -1.6546551675]
104
105 C [ 14.52 0.9521813537 -0.0000000000]
106 H [ 14.52 2.1740906572 1.6546551675]
107 H [ 14.52 2.1740906572 -1.6546551675]
108 C [ 16.94 -0.9521813537 -0.0000000000]
109 H [ 16.94 -2.1740906572 1.6546551675]
110 H [ 16.94 -2.1740906572 -1.6546551675]
111
112 C [ 19.36 0.9521813537 -0.0000000000]
113 H [ 19.36 2.1740906572 1.6546551675]
114 H [ 19.36 2.1740906572 -1.6546551675]
115 C [ 21.78 -0.9521813537 -0.0000000000]
116 H [ 21.78 -2.1740906572 1.6546551675]
117 H [ 21.78 -2.1740906572 -1.6546551675]
118
119 %C [ 24.20 0.9521813537 -0.0000000000]
120 %H [ 24.20 2.1740906572 1.6546551675]
121 %H [ 24.20 2.1740906572 -1.6546551675]
122 %C [ 26.62 -0.9521813537 -0.0000000000]
123 %H [ 26.62 -2.1740906572 1.6546551675]
124 %H [ 26.62 -2.1740906572 -1.6546551675]
125
126 %C [ 29.04 0.9521813537 -0.0000000000]
127 %H [ 29.04 2.1740906572 1.6546551675]
128 %H [ 29.04 2.1740906572 -1.6546551675]
129 %C [ 31.46 -0.9521813537 -0.0000000000]
130 %H [ 31.46 -2.1740906572 1.6546551675]
131 %H [ 31.46 -2.1740906572 -1.6546551675]
132
133 %C [ 33.88 0.9521813537 -0.0000000000]
134 %H [ 33.88 2.1740906572 1.6546551675]
135 %H [ 33.88 2.1740906572 -1.6546551675]
136 %C [ 36.30 -0.9521813537 -0.0000000000]
137 %H [ 36.30 -2.1740906572 1.6546551675]
138 %H [ 36.30 -2.1740906572 -1.6546551675]
139
140 %C [ 4.84 -0.6670633120 0.0000000000]
141 %H [ 4.84 -1.8695710249 1.6614398139]
142 %H [ 4.84 -1.8695710249 -1.6614398139]
143 %H [ 6.52 0.5277016964 0.0000000000]
144 }
145)
146
147currentbas<GaussianBasisSet>: (
148 molecule = $:molecule
149 %name = "cc-pVTZ"
150 %name = "STO-3G"
151 %name = "6-31G*"
152 %name = "cc-pVDZ"
153 %name = "cc-pVTZ"
154 %name = "cc-pVQZ"
155 %name = "DZ (Dunning)"
156 name = "DZP (Dunning)"
157 %puream = no
158)
159
160631gs<GaussianBasisSet>: (
161 molecule = $:molecule
162 name = "6-31G*"
163 puream = yes
164)
165
166sto3g<GaussianBasisSet>: (
167 molecule = $:molecule
168 name = "STO-3G"
169 puream = yes
170)
171
172testbas2<GaussianBasisSet>: (
173 molecule = $:molecule
174 name = test2
175 puream = yes
176)
177
178testbas<GaussianBasisSet>: (
179 puream = yes
180 name = test
181 molecule = $:molecule
182)
183
184test: (
185 test_processor = 1
186 basis = $:basisset
187 storage = 10000000
188 store_integrals = no
189 print_centers = no
190 overlap = no
191 kinetic = no
192 hcore = no
193 nuclear = no
194 3 = no
195 bounds = no
196 4 = no
197 timestats = no
198 4der = no
199 print = no
200 printbounds = no
201 niter = 1
202 boundstats = yes
203 permute = no
204 unique = yes
205 %quartet = [0 0 0 1]
206 %storage = 10000
207 )
208
209% a few basis sets for convenience
210basis:(
211 hydrogen: sto3gd: [ get = sto3g ]
212
213 oxygen: sto3gd: [
214 (get = sto3g)
215 (get = dfunc)
216 %(get = ffunc)
217 ]
218
219 oxygen: dfunc: [
220 (type: [(am = d)]
221 { exp coef:0 } = {
222 1.0 1.0
223 }
224 )
225 ]
226
227 oxygen: ffunc: [
228 (type: [(am = f)]
229 { exp coef:0 } = {
230 3.0 1.0
231 }
232 )
233 ]
234
235 hydrogen: test: [
236 (type: [am = s]
237 { exp coef:0 } = {
238 1.0 1.0
239 }
240 )
241 (type: [am = p]
242 { exp coef:0 } = {
243 1.0 1.0
244 }
245 )
246 (type: [(am = d)]
247 { exp coef:0 } = {
248 1.0 1.0
249 }
250 )
251 (type: [(am = f)]
252 { exp coef:0 } = {
253 1.0 1.0
254 }
255 )
256 (type: [(am = g)]
257 { exp coef:0 } = {
258 1.0 1.0
259 }
260 )
261 %(type: [(am = h)]
262 % { exp coef:0 } = {
263 % 1.0 1.0
264 % }
265 % )
266 %(type: [(am = i)]
267 % { exp coef:0 } = {
268 % 1.0 1.0
269 % }
270 % )
271 ]
272 hydrogen: testd: [
273 (type: [(am = s)]
274 { exp coef:0 } = {
275 3.0 1.0
276 }
277 )
278 (type: [(am = p)]
279 { exp coef:0 } = {
280 1.0 1.0
281 }
282 )
283 (type: [(am = d puream = yes)]
284 { exp coef:0 } = {
285 1.0 1.0
286 }
287 )
288 ]
289 hydrogen: test2: [
290 (type: [(am = d)]
291 { exp coef:0 } = {
292 1.0 1.0
293 }
294 )
295 ]
296 helium: test2: [
297 (get = STO-3G)
298 ]
299)
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