source: ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/mbptr12test.in@ fbf005

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 PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since fbf005 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: 8.4 KB
RevLine 
[0b990d]1
2% for mpqcic
3
4mpqc:(
5 frozen_docc = 1
6% frozen_uocc = 1
7)
8
9integralcints<IntegralCints>:()
10
11default:(
12 % for open shell
13 %opentype = highspin
14 %docc = 3
15 %socc = 2
16 %mp2 = yes
17 %dertype = none
18
19 % for closed shell
20 mp2 = yes
21 dertype = none
22 restart = false
23
24 basis = $:basis
25 molecule = $:molecule
26)
27
28%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
29
30gradient = no
31nproc = 1
32coor = $:symcoor
33message = $:message1
34basis = $:DZbasis
35basis_matrixkit = $:localmatrixkit
36% open shell
37%molecule = $:ch2_c1
38%reference = $:hsosscf_reference
39% closed shell
40molecule = $:water_c1
41reference = $:clscf_reference
42
43%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
44%
45% molecular energy
46%
47%
48
49mole<MBPT2_R12>: (
50 integrals = $:integralcints
51 % Function
52 value_accuracy = 1e-9
53 gradient_accuracy = 1e-7
54 stdapprox = "A"
55
56 % MolecularEnergy input
57 molecule = $:molecule
58 basis = $:basis
59
60 % comment out coor if molecule is an atom
61 coor = $:coor
62
63 % MBPT2
64 debug = no
65 reference = $:reference
66 nfzc = 1
67 %nfzv = 1
68)
69
70%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
71%
72% reference energy
73%
74%
75
76hsosscf_reference<HSOSHF>: (
77 matrixkit = $:localmatrixkit
78 memory=32000000
79 value_accuracy = 1e-9
80 gradient_accuracy = 1e-7
81
82 % MolecularEnergy input
83 molecule = $:molecule
84 basis = $:basis
85
86 % SCF input
87 %total_charge = 1
88 %maxiter=2
89 extrap<DIIS>: (
90 n = 4
91 )
92
93 %guess_wavefunction = "scftest.wfn"
94 %guess_wavefunction = $:hsosscf_guess
95)
96
97hsosscf_guess<HSOSHF>: (
98 integral_storage=32000000
99 value_accuracy = 1e-7
100 molecule = $:molecule
101 coor = $:coor
102
103 basis = $:basis
104)
105
106clscf_reference<CLHF>: (
107 integrals = $:integralcints
108 matrixkit = $:localmatrixkit
109 memory=32000000
110 value_accuracy = 1e-9
111 gradient_accuracy = 1e-7
112
113 % MolecularEnergy input
114 molecule = $:molecule
115 basis = $:basis
116
117 % SCF input
118 %total_charge = 1
119 %maxiter=2
120 extrap<DIIS>: (
121 n = 4
122 )
123
124 %guess_wavefunction = "scftest.wfn"
125 %guess_wavefunction = $:guess
126)
127
128clscf_guess<CLHF>: (
129 integrals_storage=32000000
130 value_accuracy = 1e-7
131 molecule = $:molecule
132 coor = $:coor
133 integral = $:integralcints
134
135 basis = $:basis
136)
137
138xopt<QNewtonOpt>: (
139 convergence = 1.0e-6
140 max_iterations = 2
141 function = $:mole
142 transition_state=no
143 update<BFGSUpdate>:()
144)
145
146%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
147%
148% basis sets
149%
150sto3gbasis<GaussianBasisSet>: (
151 molecule = $:molecule
152 name = "STO-3G"
153 matrixkit = $:basis_matrixkit
154)
155
156321gbasis<GaussianBasisSet>: (
157 molecule = $:molecule
158 name = "3-21G"
159 matrixkit = $:basis_matrixkit
160)
161
162DZbasis<GaussianBasisSet>: (
163 molecule = $:molecule
164 name = "DZ (Dunning)"
165 matrixkit = $:basis_matrixkit
166)
167
168%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
169%
170% matrix kits
171%
172localmatrixkit<LocalSCMatrixKit>: (
173 messagegrp = $:message
174)
175
176replmatrixkit<ReplSCMatrixKit>: (
177 messagegrp = $:message
178)
179
180distmatrixkit<DistSCMatrixKit>: (
181 messagegrp = $:message
182)
183
184%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
185%
186% message types
187%
188
189xdebug<Debugger>: (
190)
191
192%message1<ProcMessageGrp>: ()
193
194messageShm<ShmMessageGrp>: (
195 n = $:nproc
196)
197
198%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
199%
200% internal coordinate types
201%
202
203redcoor<RedundMolecularCoor>: (
204 molecule = $:molecule
205)
206
207symcoor<SymmMolecularCoor>: (
208 molecule = $:molecule
209)
210
211cartcoor<CartMolecularCoor>: (
212 molecule = $:molecule
213)
214
215%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
216%
217% a few molecules
218%
219
220ch2_c1<Molecule>: (
221 symmetry=c1
222 { atoms geometry } = {
223 C [ 0.0 0.0 0.0 ]
224 H [ 1.5 0.0 1.0 ]
225 H [ -1.5 0.0 1.0 ]
226 }
227)
228
229h2_c1<Molecule>: (
230 symmetry=c1
231 { atoms geometry } = {
232 H [ 0.0 0.0 0.5 ]
233 H [ 0.0 0.0 -0.5 ]
234 }
235)
236
237ch2<Molecule>: (
238 symmetry=c2v
239 { atoms geometry } = {
240 C [ 0.0 0.0 0.0 ]
241 H [ 1.5 0.0 1.0 ]
242 }
243)
244
245coh2<Molecule>: (
246 symmetry=c2v
247 { atoms geometry } = {
248 c [ 0.0 0.0 0.1879589819 ]
249 o [ 0.0 0.0 2.4872263970 ]
250 h [ 1.7507128195 0.0 -0.9375926894 ]
251 }
252)
253
254cscoh2<Molecule>: (
255 symmetry=cs
256 { atoms geometry } = {
257 c [ 0.0 0.1879589819 0.0 ]
258 o [ 0.0 2.4872263970 0.0 ]
259 h [ 0.1 -0.9375926894 1.7507128195 ]
260 }
261)
262
263tmmc1<Molecule>: (
264 symmetry=c1
265 { atoms geometry } = {
266 c [ 2.8345899953 0.0000000000 0.0000000000 ]
267 c [ -1.4172949976 -2.4548269452 0.0000000000 ]
268 c [ -1.4172949976 2.4548269452 0.0000000000 ]
269 c [ 0.0000000000 0.0000000000 0.0000000000 ]
270 h [ 3.7794533270 1.7007539972 0.0000000000 ]
271 h [ -0.4168304964 -4.1234795922 0.0000000000 ]
272 h [ -3.3626228306 2.4227255950 0.0000000000 ]
273 h [ 3.7794533270 -1.7007539972 0.0000000000 ]
274 h [ -3.3626228306 -2.4227255950 0.0000000000 ]
275 h [ -0.4168304964 4.1234795922 0.0000000000 ]
276 }
277)
278
279tmm<Molecule>: (
280 symmetry=d3h
281 { atoms geometry } = {
282 c [ 2.8345899953 0.0000000000 0.0000000000 ]
283 c [ 0.0000000000 0.0000000000 0.0000000000 ]
284 h [ 3.7794533270 1.7007539972 0.0000000000 ]
285 }
286)
287
288ozone_c1<Molecule>: (
289 symmetry=c1
290 { atoms geometry } = {
291 o [ 1.5000000000 0.0000000000 0.0000000000 ]
292 o [ -0.7500000000 -1.2990381057 0.0000000000 ]
293 o [ -0.7500000000 1.2990381057 0.0000000000 ]
294 }
295)
296
297ozone<Molecule>: (
298 symmetry=d3h
299 { atoms geometry } = {
300 o [ 1.5000000000 0.0000000000 0.0000000000 ]
301 }
302)
303
304h3op_c1<Molecule>: (
305 symmetry=c1
306 { atoms geometry } = {
307 h [ 1.5000000000 0.0000000000 1.0000000000 ]
308 h [ -0.7500000000 -1.2990381057 1.0000000000 ]
309 h [ -0.7500000000 1.2990381057 1.0000000000 ]
310 o [ 0.0000000000 0.0000000000 0.0000000000 ]
311 }
312)
313
314h3op<Molecule>: (
315 symmetry=c3v
316 { atoms geometry } = {
317 h [ 1.5000000000 0.0000000000 1.0000000000 ]
318 o [ 0.0000000000 0.0000000000 0.0000000000 ]
319 }
320)
321
322water_c1<Molecule>: (
323 symmetry=c1
324 { atoms geometry } = {
325 O [ 0.0000000000 0.0000000000 0.0000000000 ]
326 H [ 1.5000000000 0.0000000000 1.0000000000 ]
327 H [ -1.5000000000 0.0000000000 1.0000000000 ]
328 }
329)
330
331water<Molecule>: (
332 symmetry=c2v
333 { atoms geometry } = {
334 H [ 1.5000000000 0.0000000000 1.0000000000 ]
335 O [ 0.0000000000 0.0000000000 0.0000000000 ]
336 }
337)
338
339mikes<Molecule>: (
340 symmetry=c1
341 angstrom=yes
342
343 { atoms geometry } = {
344 C [ 1.5264761842 0.7979554539 -0.7060764810 ]
345 C [ 1.5305772465 0.8533225498 0.6287581632 ]
346 H [ 2.3921398065 0.9183857280 -1.3318650729 ]
347 C [ 0.2063903267 0.5538002045 -1.2025623218 ]
348 C [ -0.7592309850 0.4432457133 -0.0472638701 ]
349 C [ 0.1503040809 0.6410292723 1.2015558449 ]
350 H [ 2.3964716664 1.0238903635 1.2418818332 ]
351 H [ -0.0754056888 0.4828428287 -2.2350323301 ]
352 C [ -1.5765612268 -0.8698360370 -0.0394581253 ]
353 H [ 0.1250820544 -0.2210229150 1.8635233775 ]
354 H [ -0.1687964389 1.4925110897 1.7974350145 ]
355 H [ -1.4819274216 1.2564220506 -0.0978851281 ]
356 C [ -0.7597689491 -2.1289639908 -0.0229696422 ]
357 H [ -2.2160135189 -0.8722338850 -0.9195635787 ]
358 H [ -2.2401845905 -0.8546904115 0.8219769877 ]
359 H [ -0.2565439149 -2.4488485392 -0.9168923791 ]
360 H [ -0.3839420181 -2.5205753061 0.9045198698 ]
361 }
362)
363
364he<Molecule>: (
365 symmetry=c1
366 { atoms geometry } = {
367 he [ 0 0 0 ]
368 }
369)
370
371silethc1<Molecule>: (
372 symmetry = c1
373 { atoms geometry } = {
374 si [-2.50929705 0.00000000 0.00000000]
375 si [ 2.50929705 0.00000000 0.00000000]
376 c [ 0.00000000 -2.57103777 0.00000000]
377 c [ 0.00000000 2.57103777 0.00000000]
378 h [ 0.00000000 -3.78418965 1.65770850]
379 h [ 0.00000000 3.78418965 -1.65770850]
380 h [ 0.00000000 3.78418965 1.65770850]
381 h [ 0.00000000 -3.78418965 -1.65770850]
382 h [-4.13743057 0.00000000 2.26831382]
383 h [ 4.13743057 0.00000000 -2.26831382]
384 h [ 4.13743057 0.00000000 2.26831382]
385 h [-4.13743057 0.00000000 -2.26831382]
386 }
387)
388
389sileth<Molecule>: (
390 symmetry = d2h
391 { atoms geometry } = {
392 si [-2.50929705 0.00000000 0.00000000]
393 c [ 0.00000000 -2.57103777 0.00000000]
394 h [ 0.00000000 -3.78418965 1.65770850]
395 h [-4.13743057 0.00000000 2.26831382]
396 }
397)
398
399%
400% Local Variables:
401% mode: keyval
402% End:
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