source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/methods_mp2r12ap_+gbc+ebc.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: 14.9 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: powerpc-apple-darwin6.8
6 User: evaleev@v95-9.ornl-visitor.org
7 Start Time: Tue Aug 2 13:47:20 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/atominfo.kv.
17 Molecule: setting point group to d2h
18 Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/basis/aug-cc-pvdz.kv.
19
20 CLSCF::init: total charge = 0
21
22 Using symmetric orthogonalization.
23 n(basis): 8 2 2 2 0 3 3 3
24 Maximum orthogonalization residual = 2.19641
25 Minimum orthogonalization residual = 0.0986169
26 Using symmetric orthogonalization.
27 n(basis): 8 2 2 2 0 3 3 3
28 Maximum orthogonalization residual = 2.19641
29 Minimum orthogonalization residual = 0.0986169
30 Using guess wavefunction as starting vector
31 docc = [ 2 0 0 0 0 1 1 1]
32 socc = [ 0 0 0 0 0 0 0 0]
33
34 docc = [ 2 0 0 0 0 1 1 1 ]
35 nbasis = 23
36
37 Molecular formula Ne
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = methods_mp2r12ap_+gbc+ebc
42 restart_file = methods_mp2r12ap_+gbc+ebc.ckpt
43 restart = yes
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = no
48 optimize = no
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 nuclear repulsion energy = 0.0000000000
57
58 integral intermediate storage = 1712432 bytes
59 integral cache = 22283152 bytes
60 48918 integrals
61 iter 1 energy = -122.5194031208 delta = 3.09458e-01
62 48918 integrals
63 iter 2 energy = -119.8618719548 delta = 3.11960e-01
64 48918 integrals
65 iter 3 energy = -127.3802007595 delta = 2.25369e-01
66 48918 integrals
67 iter 4 energy = -128.2971001730 delta = 4.77179e-02
68 48918 integrals
69 iter 5 energy = -128.4954076587 delta = 3.31321e-02
70 48918 integrals
71 iter 6 energy = -128.4963436508 delta = 2.00885e-03
72 48918 integrals
73 iter 7 energy = -128.4963497157 delta = 1.88865e-04
74 48918 integrals
75 iter 8 energy = -128.4963497305 delta = 8.16488e-06
76 48918 integrals
77 iter 9 energy = -128.4963497305 delta = 3.83301e-07
78 48918 integrals
79 iter 10 energy = -128.4963497305 delta = 1.31280e-07
80
81 HOMO is 1 B3u = -0.853040
82 LUMO is 3 Ag = 0.287355
83
84 total scf energy = -128.4963497305
85
86 Orthogonalizing basis for space ABS:
87 Using symmetric orthogonalization.
88 n(basis): 68 18 18 18 15 54 54 54
89 Maximum orthogonalization residual = 8.22521
90 Minimum orthogonalization residual = 3.28936e-06
91 Orthogonalizing basis for space RI-BS:
92 WARNING: 6 basis functions ignored in symmetric orthogonalization.
93 Using symmetric orthogonalization.
94 n(basis): 76 20 20 20 15 57 57 57
95 Maximum orthogonalization residual = 9.64519
96 Minimum orthogonalization residual = 3.03235e-07
97 SVD-projecting out occupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
98 5 basis functions projected out of RI-BS.
99 n(basis): 74 20 20 20 15 56 56 56
100 Maximum singular value = 1
101 Minimum singular value = 1
102 SVD-projecting out unoccupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
103 18 basis functions projected out of RI-BS.
104 n(basis): 68 18 18 18 15 54 54 54
105 Maximum singular value = 1
106 Minimum singular value = 1
107
108 Entered OBS A (GEBC) intermediates evaluator
109 Entered (ip|jq) integrals evaluator (transform type ikjy)
110 Memory available per node: 10000000 Bytes
111 Static memory used per node: 1859936 Bytes
112 Total memory used per node: 2178624 Bytes
113 Memory required for one pass: 2178624 Bytes
114 Minimum memory required: 1943472 Bytes
115 Number of passes: 1
116 Batch size: 4
117 Beginning pass 1
118 Begin loop over shells (ints, 1+2+3 q.t.)
119 working on shell pair ( 0 0), 0.000% complete (0 of 36)
120 working on shell pair ( 2 1), 11.111% complete (4 of 36)
121 working on shell pair ( 3 2), 22.222% complete (8 of 36)
122 working on shell pair ( 4 2), 33.333% complete (12 of 36)
123 working on shell pair ( 5 1), 44.444% complete (16 of 36)
124 working on shell pair ( 5 5), 55.556% complete (20 of 36)
125 working on shell pair ( 6 3), 66.667% complete (24 of 36)
126 working on shell pair ( 7 0), 77.778% complete (28 of 36)
127 working on shell pair ( 7 4), 88.889% complete (32 of 36)
128 End of loop over shells
129 Begin fourth q.t.
130 End of fourth q.t.
131 Exited (ip|jq) integrals evaluator (transform type ikjy)
132 Detecting non-totally-symmetric integrals ... none
133 Begin computation of intermediates
134 Computing intermediates on 1 processors
135 End of computation of intermediates
136 Exited OBS A (GEBC) intermediates evaluator
137
138 Entered ABS A (GEBC) intermediates evaluator
139 Entered (ik|jy) integrals evaluator (transform type ikjy)
140 Memory available per node: 10000000 Bytes
141 Static memory used per node: 3483568 Bytes
142 Total memory used per node: 4446488 Bytes
143 Memory required for one pass: 4446488 Bytes
144 Minimum memory required: 3734168 Bytes
145 Number of passes: 1
146 Batch size: 4
147 Beginning pass 1
148 Begin loop over shells (ints, 1+2+3 q.t.)
149 working on shell pair ( 0 0), 0.000% complete (0 of 776)
150 working on shell pair ( 9 6), 10.052% complete (78 of 776)
151 working on shell pair ( 19 4), 20.103% complete (156 of 776)
152 working on shell pair ( 29 2), 30.155% complete (234 of 776)
153 working on shell pair ( 39 0), 40.206% complete (312 of 776)
154 working on shell pair ( 48 6), 50.258% complete (390 of 776)
155 working on shell pair ( 58 4), 60.309% complete (468 of 776)
156 working on shell pair ( 68 2), 70.361% complete (546 of 776)
157 working on shell pair ( 78 0), 80.412% complete (624 of 776)
158 working on shell pair ( 87 6), 90.464% complete (702 of 776)
159 End of loop over shells
160 Begin fourth q.t.
161 End of fourth q.t.
162 Exited (ik|jy) integrals evaluator (transform type ikjy)
163 Detecting non-totally-symmetric integrals ... none
164 Begin computation of intermediates
165 Computing intermediates on 1 processors
166 End of computation of intermediates
167 Exited ABS A (GEBC) intermediates evaluator
168
169 Singlet MBPT2-R12/A pair energies:
170 i j mp2(ij) r12(ij) mp2-r12(ij)
171 ----- ----- ------------ ------------ ------------
172 1 1 -0.007607618 -0.003900026 -0.011507644
173 2 1 -0.008531603 -0.008153616 -0.016685219
174 2 2 -0.018168074 -0.007469589 -0.025637663
175 3 1 -0.008531603 -0.008153616 -0.016685219
176 3 2 -0.011353110 -0.004424330 -0.015777440
177 3 3 -0.018168074 -0.007469589 -0.025637663
178 4 1 -0.008531603 -0.008153616 -0.016685219
179 4 2 -0.011353110 -0.004424330 -0.015777440
180 4 3 -0.011353110 -0.004424330 -0.015777440
181 4 4 -0.018168074 -0.007469589 -0.025637663
182
183 Triplet MBPT2-R12/A pair energies:
184 i j mp2(ij) r12(ij) mp2-r12(ij)
185 ----- ----- ------------ ------------ ------------
186 2 1 -0.005219294 -0.001815403 -0.007034697
187 3 1 -0.005219294 -0.001815403 -0.007034697
188 3 2 -0.023149882 -0.004974503 -0.028124385
189 4 1 -0.005219294 -0.001815403 -0.007034697
190 4 2 -0.023149882 -0.004974503 -0.028124385
191 4 3 -0.023149882 -0.004974503 -0.028124385
192
193 Singlet MP2 correlation energy [au]: -0.121765980140
194 Triplet MP2 correlation energy [au]: -0.085107528406
195 Singlet (MP2)-R12/ A correlation energy [au]: -0.064042628231
196 Triplet (MP2)-R12/ A correlation energy [au]: -0.020369717651
197 Singlet MP2-R12/ A correlation energy [au]: -0.185808608371
198 Triplet MP2-R12/ A correlation energy [au]: -0.105477246057
199
200 RHF energy [au]: -128.496349730541
201 MP2 correlation energy [au]: -0.206873508546
202 (MBPT2)-R12/ A correlation energy [au]: -0.084412345882
203 MBPT2-R12/ A correlation energy [au]: -0.291285854428
204 MBPT2-R12/ A energy [au]: -128.787635584969
205
206
207 Singlet MBPT2-R12/A' pair energies:
208 i j mp2(ij) r12(ij) mp2-r12(ij)
209 ----- ----- ------------ ------------ ------------
210 1 1 -0.007607618 -0.003752960 -0.011360578
211 2 1 -0.008531603 -0.008153616 -0.016685219
212 2 2 -0.018168074 -0.007685809 -0.025853883
213 3 1 -0.008531603 -0.008153616 -0.016685219
214 3 2 -0.011353110 -0.004424330 -0.015777440
215 3 3 -0.018168074 -0.007685809 -0.025853883
216 4 1 -0.008531603 -0.008153616 -0.016685219
217 4 2 -0.011353110 -0.004424330 -0.015777440
218 4 3 -0.011353110 -0.004424330 -0.015777440
219 4 4 -0.018168074 -0.007685809 -0.025853883
220
221 Triplet MBPT2-R12/A' pair energies:
222 i j mp2(ij) r12(ij) mp2-r12(ij)
223 ----- ----- ------------ ------------ ------------
224 2 1 -0.005219294 -0.001815403 -0.007034697
225 3 1 -0.005219294 -0.001815403 -0.007034697
226 3 2 -0.023149882 -0.004974503 -0.028124385
227 4 1 -0.005219294 -0.001815403 -0.007034697
228 4 2 -0.023149882 -0.004974503 -0.028124385
229 4 3 -0.023149882 -0.004974503 -0.028124385
230
231 Singlet MP2 correlation energy [au]: -0.121765980140
232 Triplet MP2 correlation energy [au]: -0.085107528406
233 Singlet (MP2)-R12/A' correlation energy [au]: -0.064544222801
234 Triplet (MP2)-R12/A' correlation energy [au]: -0.020369717651
235 Singlet MP2-R12/A' correlation energy [au]: -0.186310202941
236 Triplet MP2-R12/A' correlation energy [au]: -0.105477246057
237
238 RHF energy [au]: -128.496349730541
239 MP2 correlation energy [au]: -0.206873508546
240 (MBPT2)-R12/A' correlation energy [au]: -0.084913940452
241 MBPT2-R12/A' correlation energy [au]: -0.291787448997
242 MBPT2-R12/A' energy [au]: -128.788137179538
243
244Value of the MolecularEnergy: -128.7881371795
245
246 MBPT2_R12:
247 GBC assumed: true
248 EBC assumed: true
249 ABS method variant: CABS+ (Valeev using the union of OBS and ABS for RI)
250 Standard Approximation: A'
251 Spin-adapted algorithm: true
252 How to Store Transformed Integrals: posix
253
254 Transformed Integrals file suffix: ./methods_mp2r12ap_+gbc+ebc.r12ints
255
256 Auxiliary Basis Set (ABS):
257 GaussianBasisSet:
258 nbasis = 299
259 nshell = 89
260 nprim = 89
261 name = "K32s15f"
262
263 Virtuals Basis Set (VBS):
264 GaussianBasisSet:
265 nbasis = 23
266 nshell = 8
267 nprim = 17
268 name = "aug-cc-pVDZ"
269
270 MBPT2:
271 Function Parameters:
272 value_accuracy = 4.203565e-08 (1.000000e-06) (computed)
273 gradient_accuracy = 0.000000e+00 (1.000000e-06)
274 hessian_accuracy = 0.000000e+00 (1.000000e-04)
275
276 Molecule:
277 Molecular formula: Ne
278 molecule<Molecule>: (
279 symmetry = d2h
280 unit = "angstrom"
281 { n atoms geometry }={
282 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
283 }
284 )
285 Atomic Masses:
286 19.99244
287
288 Electronic basis:
289 GaussianBasisSet:
290 nbasis = 23
291 nshell = 8
292 nprim = 17
293 name = "aug-cc-pVDZ"
294 Reference Wavefunction:
295 Function Parameters:
296 value_accuracy = 4.203565e-10 (1.000000e-08) (computed)
297 gradient_accuracy = 0.000000e+00 (1.000000e-06)
298 hessian_accuracy = 0.000000e+00 (1.000000e-04)
299
300 Molecule:
301 Molecular formula: Ne
302 molecule<Molecule>: (
303 symmetry = d2h
304 unit = "angstrom"
305 { n atoms geometry }={
306 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
307 }
308 )
309 Atomic Masses:
310 19.99244
311
312 Electronic basis:
313 GaussianBasisSet:
314 nbasis = 23
315 nshell = 8
316 nprim = 17
317 name = "aug-cc-pVDZ"
318 SCF Parameters:
319 maxiter = 40
320 density_reset_frequency = 10
321 level_shift = 0.000000
322
323 CLSCF Parameters:
324 charge = 0
325 ndocc = 5
326 docc = [ 2 0 0 0 0 1 1 1 ]
327
328
329 CPU Wall
330mpqc: 31.03 51.23
331 calc: 30.72 50.87
332 mp2-r12/a energy: 30.72 50.87
333 mp2-r12/a pair energies: 0.01 0.01
334 mp2-r12/a' pair energies: 0.03 0.03
335 mp2-r12a intermeds: 16.37 25.23
336 intermediates: 0.08 0.13
337 MO ints contraction: 0.06 0.07
338 MO ints retrieve: 0.00 0.02
339 tbint_tform_ikjy (ik|jy): 15.25 23.55
340 mp2-r12/a passes: 14.88 22.87
341 4. q.t.: 0.16 0.25
342 MO ints store: 0.01 0.01
343 ints+1qt+2qt+3qt: 14.69 22.59
344 tbint_tform_ikjy (ip|jq): 1.02 1.46
345 mp2-r12/a passes: 1.02 1.45
346 4. q.t.: 0.00 0.00
347 MO ints store: 0.01 0.00
348 ints+1qt+2qt+3qt: 1.01 1.43
349 vector: 2.73 3.37
350 density: 0.01 0.01
351 evals: 0.04 0.03
352 extrap: 0.03 0.05
353 fock: 2.60 3.22
354 accum: 0.00 0.00
355 ao_gmat: 2.09 2.45
356 start thread: 2.08 2.45
357 stop thread: 0.00 0.00
358 init pmax: 0.00 0.00
359 local data: 0.00 0.01
360 setup: 0.24 0.26
361 sum: 0.00 0.00
362 symm: 0.24 0.48
363 input: 0.31 0.36
364
365 End Time: Tue Aug 2 13:48:11 2005
366
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