source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mbpt_mp2r12_ne2_dyn.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 18.0 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@brio
7 Start Time: Fri Jul 8 08:53:47 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using ProcThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralCints by default for molecular integrals evaluation
15
16 Reading file /usr/local/mpqc/2.3.0-alpha/share/atominfo.kv.
17 Molecule: setting point group to d2h
18 WARNING: two unbound groups of atoms
19 consider using extra_bonds input
20
21 adding bond between 1 and 2
22
23 IntCoorGen: generated 1 coordinates.
24 Forming optimization coordinates:
25 SymmMolecularCoor::form_variable_coordinates()
26 expected 0 coordinates
27 found 1 variable coordinates
28 found 0 constant coordinates
29 Reading file /usr/local/mpqc/2.3.0-alpha/share/basis/cc-pvdz.kv.
30 Reading file /usr/local/mpqc/2.3.0-alpha/share/basis/dz_LdunningR.kv.
31
32 CLSCF::init: total charge = 0
33
34 Starting from core Hamiltonian guess
35
36 Using symmetric orthogonalization.
37 n(basis): 6 0 2 2 0 6 2 2
38 Maximum orthogonalization residual = 2.48511
39 Minimum orthogonalization residual = 0.051287
40 docc = [ 3 0 1 1 0 3 1 1 ]
41 nbasis = 20
42
43 CLSCF::init: total charge = 0
44
45 Projecting guess wavefunction into the present basis set
46
47 SCF::compute: energy accuracy = 1.0000000e-06
48
49 nuclear repulsion energy = 13.2294312250
50
51 integral intermediate storage = 959288 bytes
52 integral cache = 31037352 bytes
53 13009 integrals
54 iter 1 energy = -252.7634629761 delta = 2.97136e-01
55 13009 integrals
56 iter 2 energy = -257.0370876104 delta = 1.09021e-01
57 13009 integrals
58 iter 3 energy = -257.0432373325 delta = 1.12627e-02
59 13009 integrals
60 iter 4 energy = -257.0445247364 delta = 4.83949e-03
61 13009 integrals
62 iter 5 energy = -257.0447095061 delta = 1.26965e-03
63 13009 integrals
64 iter 6 energy = -257.0447095249 delta = 1.58571e-05
65 13009 integrals
66 iter 7 energy = -257.0447095260 delta = 3.65216e-06
67
68 HOMO is 3 B1u = -0.843668
69 LUMO is 4 Ag = 1.256348
70
71 total scf energy = -257.0447095260
72
73 Projecting the guess density.
74
75 The number of electrons in the guess density = 20
76 Using symmetric orthogonalization.
77 n(basis): 7 1 3 3 1 7 3 3
78 Maximum orthogonalization residual = 1.70461
79 Minimum orthogonalization residual = 0.193304
80 The number of electrons in the projected density = 19.991
81
82 docc = [ 3 0 1 1 0 3 1 1 ]
83 nbasis = 28
84 Reading file /usr/local/mpqc/2.3.0-alpha/share/basis/aug-cc-pvdz.kv.
85
86 Molecular formula Ne2
87
88 MPQC options:
89 matrixkit = <ReplSCMatrixKit>
90 filename = mbpt_mp2r12_ne2_dyn
91 restart_file = mbpt_mp2r12_ne2_dyn.ckpt
92 restart = no
93 checkpoint = no
94 savestate = no
95 do_energy = yes
96 do_gradient = no
97 optimize = no
98 write_pdb = no
99 print_mole = yes
100 print_timings = yes
101
102 SCF::compute: energy accuracy = 1.0000000e-08
103
104 nuclear repulsion energy = 13.2294312250
105
106 integral intermediate storage = 1620960 bytes
107 integral cache = 30372544 bytes
108 51682 integrals
109 iter 1 energy = -256.9775358177 delta = 2.17351e-01
110 51682 integrals
111 iter 2 energy = -256.9775488762 delta = 3.11973e-04
112 51682 integrals
113 iter 3 energy = -256.9775511147 delta = 9.23242e-05
114 51682 integrals
115 iter 4 energy = -256.9775511437 delta = 1.51760e-05
116 51682 integrals
117 iter 5 energy = -256.9775511437 delta = 4.97429e-07
118
119 HOMO is 3 B1u = -0.832023
120 LUMO is 4 Ag = 1.693929
121
122 total scf energy = -256.9775511437
123
124 Orthogonalizing basis for space ABS:
125 Using symmetric orthogonalization.
126 n(basis): 11 2 5 5 2 11 5 5
127 Maximum orthogonalization residual = 2.2175
128 Minimum orthogonalization residual = 0.0929352
129 Orthogonalizing basis for space OBS+ABS:
130 WARNING: 28 basis functions ignored in symmetric orthogonalization.
131 Using symmetric orthogonalization.
132 n(basis): 18 3 8 8 3 18 8 8
133 Maximum orthogonalization residual = 3.82645
134 Minimum orthogonalization residual = 0.155624
135
136 Entered OBS A (GEBC) intermediates evaluator
137 Entered (ip|jq) integrals evaluator (transform type ikjy)
138 Memory available per node: 32000000 Bytes
139 Static memory used per node: 1774656 Bytes
140 Total memory used per node: 3255072 Bytes
141 Memory required for one pass: 3255072 Bytes
142 Minimum memory required: 1966176 Bytes
143 Number of passes: 1
144 Batch size: 8
145 Beginning pass 1
146 Begin loop over shells (ints, 1+2+3 q.t.)
147 working on shell pair ( 0 0), 0.000% complete (0 of 55)
148 working on shell pair ( 3 0), 10.909% complete (6 of 55)
149 working on shell pair ( 4 2), 21.818% complete (12 of 55)
150 working on shell pair ( 5 3), 32.727% complete (18 of 55)
151 working on shell pair ( 6 3), 43.636% complete (24 of 55)
152 working on shell pair ( 7 2), 54.545% complete (30 of 55)
153 working on shell pair ( 8 0), 65.455% complete (36 of 55)
154 working on shell pair ( 8 6), 76.364% complete (42 of 55)
155 working on shell pair ( 9 3), 87.273% complete (48 of 55)
156 working on shell pair ( 9 9), 98.182% complete (54 of 55)
157 End of loop over shells
158 Begin fourth q.t.
159 End of fourth q.t.
160 Exited (ip|jq) integrals evaluator (transform type ikjy)
161 Detecting non-totally-symmetric integrals ... none
162 Begin computation of intermediates
163 Computing intermediates on 1 processors
164 End of computation of intermediates
165 Exited OBS A (GEBC) intermediates evaluator
166
167 Entered ABS A (GEBC) intermediates evaluator
168 Entered (ik|jy) integrals evaluator (transform type ikjy)
169 Memory available per node: 32000000 Bytes
170 Static memory used per node: 1788000 Bytes
171 Total memory used per node: 2977360 Bytes
172 Memory required for one pass: 2977360 Bytes
173 Minimum memory required: 1940240 Bytes
174 Number of passes: 1
175 Batch size: 8
176 Beginning pass 1
177 Begin loop over shells (ints, 1+2+3 q.t.)
178 working on shell pair ( 0 0), 0.000% complete (0 of 160)
179 working on shell pair ( 1 6), 10.000% complete (16 of 160)
180 working on shell pair ( 3 2), 20.000% complete (32 of 160)
181 working on shell pair ( 4 8), 30.000% complete (48 of 160)
182 working on shell pair ( 6 4), 40.000% complete (64 of 160)
183 working on shell pair ( 8 0), 50.000% complete (80 of 160)
184 working on shell pair ( 9 6), 60.000% complete (96 of 160)
185 working on shell pair ( 11 2), 70.000% complete (112 of 160)
186 working on shell pair ( 12 8), 80.000% complete (128 of 160)
187 working on shell pair ( 14 4), 90.000% complete (144 of 160)
188 End of loop over shells
189 Begin fourth q.t.
190 End of fourth q.t.
191 Exited (ik|jy) integrals evaluator (transform type ikjy)
192 Detecting non-totally-symmetric integrals ... none
193 Begin computation of intermediates
194 Computing intermediates on 1 processors
195 End of computation of intermediates
196 Exited ABS A (GEBC) intermediates evaluator
197
198 Singlet MBPT2-R12/A pair energies:
199 i j mp2(ij) r12(ij) mp2-r12(ij)
200 ----- ----- ------------ ------------ ------------
201 1 1 -0.003634500 -0.002340829 -0.005975330
202 2 1 -0.007269016 -0.004680225 -0.011949241
203 2 2 -0.003634523 -0.002340088 -0.005974611
204 3 1 -0.003896457 -0.005048885 -0.008945342
205 3 2 -0.003896471 -0.005047718 -0.008944189
206 3 3 -0.008087392 -0.004321179 -0.012408571
207 4 1 -0.003897012 -0.005045749 -0.008942761
208 4 2 -0.003897032 -0.005045403 -0.008942436
209 4 3 -0.005028288 -0.004141801 -0.009170089
210 4 4 -0.008089158 -0.004309214 -0.012398371
211 5 1 -0.003897012 -0.005045749 -0.008942761
212 5 2 -0.003897032 -0.005045403 -0.008942436
213 5 3 -0.005028288 -0.004141801 -0.009170089
214 5 4 -0.005028969 -0.004135858 -0.009164827
215 5 5 -0.008089158 -0.004309214 -0.012398371
216 6 1 -0.003897066 -0.005044232 -0.008941299
217 6 2 -0.003897089 -0.005043982 -0.008941072
218 6 3 -0.005028342 -0.004140799 -0.009169141
219 6 4 -0.005029032 -0.004134803 -0.009163835
220 6 5 -0.016178428 -0.008613654 -0.024792082
221 6 6 -0.008089340 -0.004307087 -0.012396426
222 7 1 -0.003897066 -0.005044232 -0.008941299
223 7 2 -0.003897089 -0.005043982 -0.008941072
224 7 3 -0.005028342 -0.004140799 -0.009169141
225 7 4 -0.016178428 -0.008613654 -0.024792082
226 7 5 -0.005029032 -0.004134803 -0.009163835
227 7 6 -0.005029108 -0.004133841 -0.009162949
228 7 7 -0.008089340 -0.004307087 -0.012396426
229 8 1 -0.003897636 -0.005046098 -0.008943734
230 8 2 -0.003897666 -0.005045735 -0.008943402
231 8 3 -0.016178426 -0.008630956 -0.024809383
232 8 4 -0.005029751 -0.004140345 -0.009170096
233 8 5 -0.005029751 -0.004140345 -0.009170096
234 8 6 -0.005029830 -0.004139463 -0.009169293
235 8 7 -0.005029830 -0.004139463 -0.009169293
236 8 8 -0.008091226 -0.004318919 -0.012410145
237
238 Triplet MBPT2-R12/A pair energies:
239 i j mp2(ij) r12(ij) mp2-r12(ij)
240 ----- ----- ------------ ------------ ------------
241 2 1 -0.000000023 -0.000001862 -0.000001884
242 3 1 -0.002454676 -0.002311321 -0.004765997
243 3 2 -0.002454725 -0.002311963 -0.004766688
244 4 1 -0.002455084 -0.002303613 -0.004758697
245 4 2 -0.002455110 -0.002302779 -0.004757890
246 4 3 -0.010237253 -0.002563428 -0.012800682
247 5 1 -0.002455084 -0.002303613 -0.004758697
248 5 2 -0.002455110 -0.002302779 -0.004757890
249 5 3 -0.010237253 -0.002563428 -0.012800682
250 5 4 -0.010238627 -0.002551181 -0.012789808
251 6 1 -0.002455129 -0.002302448 -0.004757577
252 6 2 -0.002455149 -0.002301555 -0.004756703
253 6 3 -0.010237433 -0.002562487 -0.012799920
254 6 4 -0.010238785 -0.002550267 -0.012789052
255 6 5 -0.000000208 -0.000007775 -0.000007983
256 7 1 -0.002455129 -0.002302448 -0.004757577
257 7 2 -0.002455149 -0.002301555 -0.004756703
258 7 3 -0.010237433 -0.002562487 -0.012799920
259 7 4 -0.000000208 -0.000007775 -0.000007983
260 7 5 -0.010238785 -0.002550267 -0.012789052
261 7 6 -0.010238905 -0.002549406 -0.012788311
262 8 1 -0.002455581 -0.002310501 -0.004766082
263 8 2 -0.002455580 -0.002310003 -0.004765584
264 8 3 -0.000000562 -0.000025524 -0.000026087
265 8 4 -0.010240260 -0.002561780 -0.012802039
266 8 5 -0.010240260 -0.002561780 -0.012802039
267 8 6 -0.010240363 -0.002561222 -0.012801585
268 8 7 -0.010240363 -0.002561222 -0.012801585
269
270 Singlet MP2 correlation energy [au]: -0.218722128926
271 Triplet MP2 correlation energy [au]: -0.152328227441
272 Singlet (MP2)-R12/ A correlation energy [au]: -0.171303395256
273 Triplet (MP2)-R12/ A correlation energy [au]: -0.058406466573
274 Singlet MP2-R12/ A correlation energy [au]: -0.390025524182
275 Triplet MP2-R12/ A correlation energy [au]: -0.210734694014
276
277 RHF energy [au]: -256.977551143728
278 MP2 correlation energy [au]: -0.371050356368
279 (MBPT2)-R12/ A correlation energy [au]: -0.229709861829
280 MBPT2-R12/ A correlation energy [au]: -0.600760218196
281 MBPT2-R12/ A energy [au]: -257.578311361924
282
283
284 Value of the MolecularEnergy: -257.5783113619
285
286 MBPT2_R12:
287 GBC assumed: true
288 EBC assumed: true
289 ABS method variant: ABS (Klopper and Samson)
290 Standard Approximation: A
291 Spin-adapted algorithm: true
292 How to Store Transformed Integrals: mem_posix
293
294 Transformed Integrals file: mbpt_mp2r12_ne2_dyn.r12ints.dat
295
296 Auxiliary Basis Set (ABS):
297 GaussianBasisSet:
298 nbasis = 46
299 nshell = 16
300 nprim = 34
301 name = "aug-cc-pVDZ"
302
303 Virtuals Basis Set (VBS):
304 GaussianBasisSet:
305 nbasis = 28
306 nshell = 10
307 nprim = 28
308 name = "cc-pVDZ"
309
310 MBPT2:
311 Function Parameters:
312 value_accuracy = 3.369651e-07 (1.000000e-06) (computed)
313 gradient_accuracy = 0.000000e+00 (1.000000e-06)
314 hessian_accuracy = 0.000000e+00 (1.000000e-04)
315
316 Molecular Coordinates:
317 IntMolecularCoor Parameters:
318 update_bmat = no
319 scale_bonds = 1
320 scale_bends = 1
321 scale_tors = 1
322 scale_outs = 1
323 symmetry_tolerance = 1.000000e-05
324 simple_tolerance = 1.000000e-03
325 coordinate_tolerance = 1.000000e-07
326 have_fixed_values = 0
327 max_update_steps = 100
328 max_update_disp = 0.500000
329 have_fixed_values = 0
330
331 Molecular formula: Ne2
332 molecule<Molecule>: (
333 symmetry = d2h
334 unit = "angstrom"
335 { n atoms geometry }={
336 1 Ne [ 0.0000000000 0.0000000000 2.0000000000]
337 2 Ne [ 0.0000000000 0.0000000000 -2.0000000000]
338 }
339 )
340 Atomic Masses:
341 19.99244 19.99244
342
343 Bonds:
344 STRE s1 4.00000 1 2 Ne-Ne
345
346 SymmMolecularCoor Parameters:
347 change_coordinates = no
348 transform_hessian = yes
349 max_kappa2 = 10.000000
350
351 Electronic basis:
352 GaussianBasisSet:
353 nbasis = 28
354 nshell = 10
355 nprim = 28
356 name = "cc-pVDZ"
357 Reference Wavefunction:
358 Function Parameters:
359 value_accuracy = 3.369651e-09 (1.000000e-08) (computed)
360 gradient_accuracy = 0.000000e+00 (1.000000e-06)
361 hessian_accuracy = 0.000000e+00 (1.000000e-04)
362
363 Molecule:
364 Molecular formula: Ne2
365 molecule<Molecule>: (
366 symmetry = d2h
367 unit = "angstrom"
368 { n atoms geometry }={
369 1 Ne [ 0.0000000000 0.0000000000 2.0000000000]
370 2 Ne [ 0.0000000000 0.0000000000 -2.0000000000]
371 }
372 )
373 Atomic Masses:
374 19.99244 19.99244
375
376 Electronic basis:
377 GaussianBasisSet:
378 nbasis = 28
379 nshell = 10
380 nprim = 28
381 name = "cc-pVDZ"
382 SCF Parameters:
383 maxiter = 40
384 density_reset_frequency = 10
385 level_shift = 0.000000
386
387 CLSCF Parameters:
388 charge = 0
389 ndocc = 10
390 docc = [ 3 0 1 1 0 3 1 1 ]
391
392
393 The following keywords in "mbpt_mp2r12_ne2_dyn.in" were ignored:
394 mpqc:mole:reference:guess_wavefunction:multiplicity
395 mpqc:mole:reference:multiplicity
396
397 CPU Wall
398mpqc: 6.48 6.64
399 calc: 5.93 6.07
400 mp2-r12/a energy: 5.93 6.07
401 mp2-r12/a pair energies: 0.02 0.02
402 mp2-r12a intermeds: 4.34 4.45
403 intermediates: 0.18 0.18
404 MO ints contraction: 0.14 0.14
405 MO ints retrieve: 0.00 0.00
406 tbint_tform_ikjy (ik|jy): 2.68 2.75
407 mp2-r12/a passes: 2.68 2.75
408 4. q.t.: 0.01 0.01
409 MO ints store: 0.00 0.00
410 ints+1qt+2qt+3qt: 2.67 2.74
411 tbint_tform_ikjy (ip|jq): 1.48 1.51
412 mp2-r12/a passes: 1.47 1.51
413 4. q.t.: 0.01 0.01
414 MO ints store: 0.00 0.00
415 ints+1qt+2qt+3qt: 1.46 1.50
416 vector: 1.34 1.37
417 density: 0.00 0.00
418 evals: 0.00 0.00
419 extrap: 0.01 0.01
420 fock: 1.33 1.36
421 accum: 0.00 0.00
422 ao_gmat: 1.29 1.32
423 start thread: 1.29 1.32
424 stop thread: 0.00 0.00
425 init pmax: 0.00 0.00
426 local data: 0.00 0.00
427 setup: 0.01 0.02
428 sum: 0.00 0.00
429 symm: 0.02 0.02
430 input: 0.55 0.57
431 vector: 0.41 0.43
432 density: 0.00 0.00
433 evals: 0.00 0.00
434 extrap: 0.01 0.01
435 fock: 0.39 0.41
436 accum: 0.00 0.00
437 ao_gmat: 0.36 0.37
438 start thread: 0.36 0.37
439 stop thread: 0.00 0.00
440 init pmax: 0.00 0.00
441 local data: 0.00 0.00
442 setup: 0.01 0.01
443 sum: 0.00 0.00
444 symm: 0.02 0.02
445
446 End Time: Fri Jul 8 08:53:54 2005
447
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