source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/methods_mp2r12ap_cabs+.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: 14.7 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: evaleev@tool.chemistry.gatech.edu
7 Start Time: Sat Jan 29 23:31:14 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 /home/tool/evaleev/MPQC/SC.recent/x86-linux/share/mpqc/2.3.0-alpha/atominfo.kv.
17 Molecule: setting point group to d2h
18 Reading file /home/tool/evaleev/MPQC/SC.recent/x86-linux/share/mpqc/2.3.0-alpha/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 = mp2r12ap_cabs+
42 restart_file = mp2r12ap_cabs+.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 SCF::compute: energy accuracy = 1.0000000e-08
54
55 integral intermediate storage = 1974576 bytes
56 integral cache = 22021008 bytes
57 nuclear repulsion energy = 0.0000000000
58
59 48918 integrals
60 iter 1 energy = -122.5194031208 delta = 3.09458e-01
61 48918 integrals
62 iter 2 energy = -119.8618719548 delta = 3.11960e-01
63 48918 integrals
64 iter 3 energy = -127.3802007595 delta = 2.25369e-01
65 48918 integrals
66 iter 4 energy = -128.2971001730 delta = 4.77179e-02
67 48918 integrals
68 iter 5 energy = -128.4954076587 delta = 3.31321e-02
69 48918 integrals
70 iter 6 energy = -128.4963436508 delta = 2.00885e-03
71 48918 integrals
72 iter 7 energy = -128.4963497157 delta = 1.88865e-04
73 48918 integrals
74 iter 8 energy = -128.4963497305 delta = 8.16488e-06
75 48918 integrals
76 iter 9 energy = -128.4963497305 delta = 3.83300e-07
77 48918 integrals
78 iter 10 energy = -128.4963497305 delta = 1.31280e-07
79
80 HOMO is 1 B2u = -0.853040
81 LUMO is 3 Ag = 0.287355
82
83 total scf energy = -128.4963497305
84
85 Orthogonalizing basis for space ABS:
86 Using symmetric orthogonalization.
87 n(basis): 68 18 18 18 15 54 54 54
88 Maximum orthogonalization residual = 8.22521
89 Minimum orthogonalization residual = 3.28936e-06
90 Orthogonalizing basis for space RI-BS:
91 WARNING: 6 basis functions ignored in symmetric orthogonalization.
92 Using symmetric orthogonalization.
93 n(basis): 76 20 20 20 15 57 57 57
94 Maximum orthogonalization residual = 9.64519
95 Minimum orthogonalization residual = 3.03235e-07
96 SVD-projecting out occupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
97 5 basis functions projected out of RI-BS.
98 n(basis): 74 20 20 20 15 56 56 56
99 Maximum singular value = 1
100 Minimum singular value = 1
101 SVD-projecting out unoccupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
102 18 basis functions projected out of RI-BS.
103 n(basis): 68 18 18 18 15 54 54 54
104 Maximum singular value = 1
105 Minimum singular value = 1
106
107 Entered OBS A (GEBC) intermediates evaluator
108 Entered (ip|jq) integrals evaluator (transform type ikjy)
109 Memory available per node: 10000000 Bytes
110 Static memory used per node: 2122080 Bytes
111 Total memory used per node: 2440768 Bytes
112 Memory required for one pass: 2440768 Bytes
113 Minimum memory required: 2205616 Bytes
114 Number of passes: 1
115 Batch size: 4
116 Beginning pass 1
117 Begin loop over shells (ints, 1+2+3 q.t.)
118 working on shell pair ( 0 0), 0.000% complete (0 of 36)
119 working on shell pair ( 2 1), 11.111% complete (4 of 36)
120 working on shell pair ( 3 2), 22.222% complete (8 of 36)
121 working on shell pair ( 4 2), 33.333% complete (12 of 36)
122 working on shell pair ( 5 1), 44.444% complete (16 of 36)
123 working on shell pair ( 5 5), 55.556% complete (20 of 36)
124 working on shell pair ( 6 3), 66.667% complete (24 of 36)
125 working on shell pair ( 7 0), 77.778% complete (28 of 36)
126 working on shell pair ( 7 4), 88.889% complete (32 of 36)
127 End of loop over shells
128 Begin fourth q.t.
129 End of fourth q.t.
130 Exited (ip|jq) integrals evaluator (transform type ikjy)
131 Begin computation of intermediates
132 Computing intermediates on 1 processors
133 End of computation of intermediates
134 Exited OBS A (GEBC) intermediates evaluator
135
136 Entered ABS A (GEBC) intermediates evaluator
137 Entered (ik|jy) integrals evaluator (transform type ikjy)
138 Memory available per node: 10000000 Bytes
139 Static memory used per node: 3745712 Bytes
140 Total memory used per node: 4708632 Bytes
141 Memory required for one pass: 4708632 Bytes
142 Minimum memory required: 3996312 Bytes
143 Number of passes: 1
144 Batch size: 4
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 776)
148 working on shell pair ( 9 6), 10.052% complete (78 of 776)
149 working on shell pair ( 19 4), 20.103% complete (156 of 776)
150 working on shell pair ( 29 2), 30.155% complete (234 of 776)
151 working on shell pair ( 39 0), 40.206% complete (312 of 776)
152 working on shell pair ( 48 6), 50.258% complete (390 of 776)
153 working on shell pair ( 58 4), 60.309% complete (468 of 776)
154 working on shell pair ( 68 2), 70.361% complete (546 of 776)
155 working on shell pair ( 78 0), 80.412% complete (624 of 776)
156 working on shell pair ( 87 6), 90.464% complete (702 of 776)
157 End of loop over shells
158 Begin fourth q.t.
159 End of fourth q.t.
160 Exited (ik|jy) integrals evaluator (transform type ikjy)
161 Begin computation of intermediates
162 Computing intermediates on 1 processors
163 End of computation of intermediates
164 Exited ABS A (GEBC) intermediates evaluator
165
166 Singlet MBPT2-R12/A pair energies:
167 i j mp2(ij) r12(ij) mp2-r12(ij)
168 ----- ----- ------------ ------------ ------------
169 1 1 -0.007607618 -0.003900026 -0.011507644
170 2 1 -0.008531603 -0.008153616 -0.016685219
171 2 2 -0.018168074 -0.007469589 -0.025637663
172 3 1 -0.008531603 -0.008153616 -0.016685219
173 3 2 -0.011353110 -0.004424330 -0.015777440
174 3 3 -0.018168074 -0.007469589 -0.025637663
175 4 1 -0.008531603 -0.008153616 -0.016685219
176 4 2 -0.011353110 -0.004424330 -0.015777440
177 4 3 -0.011353110 -0.004424330 -0.015777440
178 4 4 -0.018168074 -0.007469589 -0.025637663
179
180 Triplet MBPT2-R12/A pair energies:
181 i j mp2(ij) r12(ij) mp2-r12(ij)
182 ----- ----- ------------ ------------ ------------
183 2 1 -0.005219294 -0.001815403 -0.007034697
184 3 1 -0.005219294 -0.001815403 -0.007034697
185 3 2 -0.023149882 -0.004974503 -0.028124385
186 4 1 -0.005219294 -0.001815403 -0.007034697
187 4 2 -0.023149882 -0.004974503 -0.028124385
188 4 3 -0.023149882 -0.004974503 -0.028124385
189
190 Singlet MP2 correlation energy [au]: -0.121765980140
191 Triplet MP2 correlation energy [au]: -0.085107528406
192 Singlet (MP2)-R12/ A correlation energy [au]: -0.064042628231
193 Triplet (MP2)-R12/ A correlation energy [au]: -0.020369717651
194 Singlet MP2-R12/ A correlation energy [au]: -0.185808608371
195 Triplet MP2-R12/ A correlation energy [au]: -0.105477246057
196
197 RHF energy [au]: -128.496349730541
198 MP2 correlation energy [au]: -0.206873508546
199 (MBPT2)-R12/ A correlation energy [au]: -0.084412345882
200 MBPT2-R12/ A correlation energy [au]: -0.291285854428
201 MBPT2-R12/ A energy [au]: -128.787635584969
202
203
204 Singlet MBPT2-R12/A' pair energies:
205 i j mp2(ij) r12(ij) mp2-r12(ij)
206 ----- ----- ------------ ------------ ------------
207 1 1 -0.007607618 -0.003752960 -0.011360578
208 2 1 -0.008531603 -0.008153616 -0.016685219
209 2 2 -0.018168074 -0.007685809 -0.025853883
210 3 1 -0.008531603 -0.008153616 -0.016685219
211 3 2 -0.011353110 -0.004424330 -0.015777440
212 3 3 -0.018168074 -0.007685809 -0.025853883
213 4 1 -0.008531603 -0.008153616 -0.016685219
214 4 2 -0.011353110 -0.004424330 -0.015777440
215 4 3 -0.011353110 -0.004424330 -0.015777440
216 4 4 -0.018168074 -0.007685809 -0.025853883
217
218 Triplet MBPT2-R12/A' pair energies:
219 i j mp2(ij) r12(ij) mp2-r12(ij)
220 ----- ----- ------------ ------------ ------------
221 2 1 -0.005219294 -0.001815403 -0.007034697
222 3 1 -0.005219294 -0.001815403 -0.007034697
223 3 2 -0.023149882 -0.004974503 -0.028124385
224 4 1 -0.005219294 -0.001815403 -0.007034697
225 4 2 -0.023149882 -0.004974503 -0.028124385
226 4 3 -0.023149882 -0.004974503 -0.028124385
227
228 Singlet MP2 correlation energy [au]: -0.121765980140
229 Triplet MP2 correlation energy [au]: -0.085107528406
230 Singlet (MP2)-R12/A' correlation energy [au]: -0.064544222801
231 Triplet (MP2)-R12/A' correlation energy [au]: -0.020369717651
232 Singlet MP2-R12/A' correlation energy [au]: -0.186310202941
233 Triplet MP2-R12/A' correlation energy [au]: -0.105477246057
234
235 RHF energy [au]: -128.496349730541
236 MP2 correlation energy [au]: -0.206873508546
237 (MBPT2)-R12/A' correlation energy [au]: -0.084913940451
238 MBPT2-R12/A' correlation energy [au]: -0.291787448997
239 MBPT2-R12/A' energy [au]: -128.788137179538
240
241
242 Value of the MolecularEnergy: -128.7881371795
243
244 MBPT2_R12:
245 GBC assumed: true
246 EBC assumed: true
247 ABS method variant: CABS+ (Valeev using the union of OBS and ABS for RI)
248 Standard Approximation: A'
249 Spin-adapted algorithm: true
250 How to Store Transformed Integrals: posix
251
252 Transformed Integrals file: mp2r12ap_cabs+.r12ints.dat
253
254 Auxiliary Basis Set (ABS):
255 GaussianBasisSet:
256 nbasis = 299
257 nshell = 89
258 nprim = 89
259 name = "K32s15f"
260
261 Virtuals Basis Set (VBS):
262 GaussianBasisSet:
263 nbasis = 23
264 nshell = 8
265 nprim = 17
266 name = "aug-cc-pVDZ"
267
268 MBPT2:
269 Function Parameters:
270 value_accuracy = 4.203562e-08 (1.000000e-06) (computed)
271 gradient_accuracy = 0.000000e+00 (1.000000e-06)
272 hessian_accuracy = 0.000000e+00 (1.000000e-04)
273
274 Molecule:
275 Molecular formula: Ne
276 molecule<Molecule>: (
277 symmetry = d2h
278 unit = "angstrom"
279 { n atoms geometry }={
280 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
281 }
282 )
283 Atomic Masses:
284 19.99244
285
286 GaussianBasisSet:
287 nbasis = 23
288 nshell = 8
289 nprim = 17
290 name = "aug-cc-pVDZ"
291 Reference Wavefunction:
292 Function Parameters:
293 value_accuracy = 4.203562e-10 (1.000000e-08) (computed)
294 gradient_accuracy = 0.000000e+00 (1.000000e-06)
295 hessian_accuracy = 0.000000e+00 (1.000000e-04)
296
297 Molecule:
298 Molecular formula: Ne
299 molecule<Molecule>: (
300 symmetry = d2h
301 unit = "angstrom"
302 { n atoms geometry }={
303 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
304 }
305 )
306 Atomic Masses:
307 19.99244
308
309 GaussianBasisSet:
310 nbasis = 23
311 nshell = 8
312 nprim = 17
313 name = "aug-cc-pVDZ"
314 SCF Parameters:
315 maxiter = 40
316 density_reset_frequency = 10
317 level_shift = 0.000000
318
319 CLSCF Parameters:
320 charge = 0
321 ndocc = 5
322 docc = [ 2 0 0 0 0 1 1 1 ]
323
324
325 The following keywords in "mp2r12ap_cabs+.in" were ignored:
326 mpqc:mole:gebc
327
328 CPU Wall
329mpqc: 9.92 9.92
330 calc: 9.83 9.83
331 mp2-r12/a energy: 9.83 9.83
332 mp2-r12/a pair energies: 0.00 0.00
333 mp2-r12/a' pair energies: 0.01 0.01
334 mp2-r12a intermeds: 5.20 5.20
335 intermediates: 0.03 0.03
336 MO ints contraction: 0.02 0.02
337 MO ints retrieve: 0.00 0.00
338 tbint_tform_ikjy (ik|jy): 4.84 4.84
339 mp2-r12/a passes: 4.70 4.70
340 4. q.t.: 0.08 0.08
341 MO ints store: 0.00 0.00
342 ints+1qt+2qt+3qt: 4.62 4.62
343 tbint_tform_ikjy (ip|jq): 0.33 0.33
344 mp2-r12/a passes: 0.33 0.33
345 4. q.t.: 0.00 0.00
346 MO ints store: 0.00 0.00
347 ints+1qt+2qt+3qt: 0.32 0.32
348 vector: 1.05 1.05
349 density: 0.00 0.01
350 evals: 0.01 0.01
351 extrap: 0.02 0.02
352 fock: 1.00 1.00
353 accum: 0.00 0.00
354 ao_gmat: 0.84 0.84
355 start thread: 0.84 0.84
356 stop thread: 0.00 0.00
357 init pmax: 0.00 0.00
358 local data: 0.00 0.00
359 setup: 0.07 0.07
360 sum: 0.00 0.00
361 symm: 0.08 0.08
362 input: 0.09 0.09
363
364 End Time: Sat Jan 29 23:31:24 2005
365
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