source: ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/mbpttest.in@ 72461c

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 72461c 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: 8.1 KB
Line 
1
2% for mpqcic
3
4mpqc:(
5 frozen_docc = 1
6 frozen_uocc = 1
7)
8
9default:(
10 % for open shell
11 %opentype = highspin
12 %docc = 3
13 %socc = 2
14 %mp2 = yes
15 %dertype = none
16
17 % for closed shell
18 mp2 = yes
19 dertype = first
20
21 basis = $:basis
22 molecule = $:molecule
23)
24
25%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
26
27gradient = yes
28nproc = 2
29coor = $:symcoor
30message = $:message1
31basis = $:sto3gbasis
32basis_matrixkit = $:localmatrixkit
33% open shell
34%molecule = $:ch2_c1
35%reference = $:hsosscf_reference
36% closed shell
37molecule = $:water_c1
38reference = $:clscf_reference
39
40%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
41%
42% molecular energy
43%
44%
45
46mole<MBPT2>: (
47 % Function
48 value_accuracy = 1e-9
49 gradient_accuracy = 1e-7
50
51 % MolecularEnergy input
52 molecule = $:molecule
53 basis = $:basis
54
55 % comment out coor if molecule is an atom
56 coor = $:coor
57
58 % MBPT2
59 debug = no
60 reference = $:reference
61 nfzc = 1
62 nfzv = 1
63)
64
65%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
66%
67% reference energy
68%
69%
70
71hsosscf_reference<HSOSHF>: (
72 matrixkit = $:localmatrixkit
73 memory=32000000
74 value_accuracy = 1e-9
75 gradient_accuracy = 1e-7
76
77 % MolecularEnergy input
78 molecule = $:molecule
79 basis = $:basis
80
81 % SCF input
82 %total_charge = 1
83 %maxiter=2
84 extrap<DIIS>: (
85 n = 4
86 )
87
88 %guess_wavefunction = "scftest.wfn"
89 %guess_wavefunction = $:hsosscf_guess
90)
91
92hsosscf_guess<HSOSHF>: (
93 integral_storage=32000000
94 value_accuracy = 1e-7
95 molecule = $:molecule
96 coor = $:coor
97
98 basis = $:basis
99)
100
101clscf_reference<CLHF>: (
102 matrixkit = $:localmatrixkit
103 memory=32000000
104 value_accuracy = 1e-9
105 gradient_accuracy = 1e-7
106
107 % MolecularEnergy input
108 molecule = $:molecule
109 basis = $:basis
110
111 % SCF input
112 %total_charge = 1
113 %maxiter=2
114 extrap<DIIS>: (
115 n = 4
116 )
117
118 %guess_wavefunction = "scftest.wfn"
119 %guess_wavefunction = $:guess
120)
121
122clscf_guess<CLHF>: (
123 integral_storage=32000000
124 value_accuracy = 1e-7
125 molecule = $:molecule
126 coor = $:coor
127
128 basis = $:basis
129)
130
131xopt<QNewtonOpt>: (
132 convergence = 1.0e-6
133 max_iterations = 2
134 function = $:mole
135 transition_state=no
136 update<BFGSUpdate>:()
137)
138
139%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
140%
141% basis sets
142%
143sto3gbasis<GaussianBasisSet>: (
144 molecule = $:molecule
145 name = "STO-3G"
146 matrixkit = $:basis_matrixkit
147)
148
149321gbasis<GaussianBasisSet>: (
150 molecule = $:molecule
151 name = "3-21G"
152 matrixkit = $:basis_matrixkit
153)
154
155%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
156%
157% matrix kits
158%
159localmatrixkit<LocalSCMatrixKit>: (
160 messagegrp = $:message
161)
162
163replmatrixkit<ReplSCMatrixKit>: (
164 messagegrp = $:message
165)
166
167distmatrixkit<DistSCMatrixKit>: (
168 messagegrp = $:message
169)
170
171%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
172%
173% message types
174%
175
176xdebug<Debugger>: (
177)
178
179%message1<ProcMessageGrp>: ()
180
181messageShm<ShmMessageGrp>: (
182 n = $:nproc
183)
184
185%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
186%
187% internal coordinate types
188%
189
190redcoor<RedundMolecularCoor>: (
191 molecule = $:molecule
192)
193
194symcoor<SymmMolecularCoor>: (
195 molecule = $:molecule
196)
197
198cartcoor<CartMolecularCoor>: (
199 molecule = $:molecule
200)
201
202%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
203%
204% a few molecules
205%
206
207ch2_c1<Molecule>: (
208 symmetry=c1
209 { atoms geometry } = {
210 C [ 0.0 0.0 0.0 ]
211 H [ 1.5 0.0 1.0 ]
212 H [ -1.5 0.0 1.0 ]
213 }
214)
215
216h2_c1<Molecule>: (
217 symmetry=c1
218 { atoms geometry } = {
219 H [ 0.0 0.0 0.5 ]
220 H [ 0.0 0.0 -0.5 ]
221 }
222)
223
224ch2<Molecule>: (
225 symmetry=c2v
226 { atoms geometry } = {
227 C [ 0.0 0.0 0.0 ]
228 H [ 1.5 0.0 1.0 ]
229 }
230)
231
232coh2<Molecule>: (
233 symmetry=c2v
234 { atoms geometry } = {
235 c [ 0.0 0.0 0.1879589819 ]
236 o [ 0.0 0.0 2.4872263970 ]
237 h [ 1.7507128195 0.0 -0.9375926894 ]
238 }
239)
240
241cscoh2<Molecule>: (
242 symmetry=cs
243 { atoms geometry } = {
244 c [ 0.0 0.1879589819 0.0 ]
245 o [ 0.0 2.4872263970 0.0 ]
246 h [ 0.1 -0.9375926894 1.7507128195 ]
247 }
248)
249
250tmmc1<Molecule>: (
251 symmetry=c1
252 { atoms geometry } = {
253 c [ 2.8345899953 0.0000000000 0.0000000000 ]
254 c [ -1.4172949976 -2.4548269452 0.0000000000 ]
255 c [ -1.4172949976 2.4548269452 0.0000000000 ]
256 c [ 0.0000000000 0.0000000000 0.0000000000 ]
257 h [ 3.7794533270 1.7007539972 0.0000000000 ]
258 h [ -0.4168304964 -4.1234795922 0.0000000000 ]
259 h [ -3.3626228306 2.4227255950 0.0000000000 ]
260 h [ 3.7794533270 -1.7007539972 0.0000000000 ]
261 h [ -3.3626228306 -2.4227255950 0.0000000000 ]
262 h [ -0.4168304964 4.1234795922 0.0000000000 ]
263 }
264)
265
266tmm<Molecule>: (
267 symmetry=d3h
268 { atoms geometry } = {
269 c [ 2.8345899953 0.0000000000 0.0000000000 ]
270 c [ 0.0000000000 0.0000000000 0.0000000000 ]
271 h [ 3.7794533270 1.7007539972 0.0000000000 ]
272 }
273)
274
275ozone_c1<Molecule>: (
276 symmetry=c1
277 { atoms geometry } = {
278 o [ 1.5000000000 0.0000000000 0.0000000000 ]
279 o [ -0.7500000000 -1.2990381057 0.0000000000 ]
280 o [ -0.7500000000 1.2990381057 0.0000000000 ]
281 }
282)
283
284ozone<Molecule>: (
285 symmetry=d3h
286 { atoms geometry } = {
287 o [ 1.5000000000 0.0000000000 0.0000000000 ]
288 }
289)
290
291h3op_c1<Molecule>: (
292 symmetry=c1
293 { atoms geometry } = {
294 h [ 1.5000000000 0.0000000000 1.0000000000 ]
295 h [ -0.7500000000 -1.2990381057 1.0000000000 ]
296 h [ -0.7500000000 1.2990381057 1.0000000000 ]
297 o [ 0.0000000000 0.0000000000 0.0000000000 ]
298 }
299)
300
301h3op<Molecule>: (
302 symmetry=c3v
303 { atoms geometry } = {
304 h [ 1.5000000000 0.0000000000 1.0000000000 ]
305 o [ 0.0000000000 0.0000000000 0.0000000000 ]
306 }
307)
308
309water_c1<Molecule>: (
310 symmetry=c1
311 { atoms geometry } = {
312 O [ 0.0000000000 0.0000000000 0.0000000000 ]
313 H [ 1.5000000000 0.0000000000 1.0000000000 ]
314 H [ -1.5000000000 0.0000000000 1.0000000000 ]
315 }
316)
317
318water<Molecule>: (
319 symmetry=c2v
320 { atoms geometry } = {
321 H [ 1.5000000000 0.0000000000 1.0000000000 ]
322 O [ 0.0000000000 0.0000000000 0.0000000000 ]
323 }
324)
325
326mikes<Molecule>: (
327 symmetry=c1
328 angstrom=yes
329
330 { atoms geometry } = {
331 C [ 1.5264761842 0.7979554539 -0.7060764810 ]
332 C [ 1.5305772465 0.8533225498 0.6287581632 ]
333 H [ 2.3921398065 0.9183857280 -1.3318650729 ]
334 C [ 0.2063903267 0.5538002045 -1.2025623218 ]
335 C [ -0.7592309850 0.4432457133 -0.0472638701 ]
336 C [ 0.1503040809 0.6410292723 1.2015558449 ]
337 H [ 2.3964716664 1.0238903635 1.2418818332 ]
338 H [ -0.0754056888 0.4828428287 -2.2350323301 ]
339 C [ -1.5765612268 -0.8698360370 -0.0394581253 ]
340 H [ 0.1250820544 -0.2210229150 1.8635233775 ]
341 H [ -0.1687964389 1.4925110897 1.7974350145 ]
342 H [ -1.4819274216 1.2564220506 -0.0978851281 ]
343 C [ -0.7597689491 -2.1289639908 -0.0229696422 ]
344 H [ -2.2160135189 -0.8722338850 -0.9195635787 ]
345 H [ -2.2401845905 -0.8546904115 0.8219769877 ]
346 H [ -0.2565439149 -2.4488485392 -0.9168923791 ]
347 H [ -0.3839420181 -2.5205753061 0.9045198698 ]
348 }
349)
350
351he<Molecule>: (
352 symmetry=c1
353 { atoms geometry } = {
354 he [ 0 0 0 ]
355 }
356)
357
358silethc1<Molecule>: (
359 symmetry = c1
360 { atoms geometry } = {
361 si [-2.50929705 0.00000000 0.00000000]
362 si [ 2.50929705 0.00000000 0.00000000]
363 c [ 0.00000000 -2.57103777 0.00000000]
364 c [ 0.00000000 2.57103777 0.00000000]
365 h [ 0.00000000 -3.78418965 1.65770850]
366 h [ 0.00000000 3.78418965 -1.65770850]
367 h [ 0.00000000 3.78418965 1.65770850]
368 h [ 0.00000000 -3.78418965 -1.65770850]
369 h [-4.13743057 0.00000000 2.26831382]
370 h [ 4.13743057 0.00000000 -2.26831382]
371 h [ 4.13743057 0.00000000 2.26831382]
372 h [-4.13743057 0.00000000 -2.26831382]
373 }
374)
375
376sileth<Molecule>: (
377 symmetry = d2h
378 { atoms geometry } = {
379 si [-2.50929705 0.00000000 0.00000000]
380 c [ 0.00000000 -2.57103777 0.00000000]
381 h [ 0.00000000 -3.78418965 1.65770850]
382 h [-4.13743057 0.00000000 2.26831382]
383 }
384)
385
386%
387% Local Variables:
388% mode: keyval
389% End:
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