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: 14.8 KB
RevLine 
[0b990d]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 23:31:05 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 OBS+ABS:
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
97 WARNING: the auxiliary basis is not safe to use with the given orbital basis
98
99 SVD-projecting out occupied MOs symmetry-blocked out of ABS to obtain space RI-BS
100 5 basis functions projected out of ABS.
101 n(basis): 66 18 18 18 15 53 53 53
102 Maximum singular value = 1
103 Minimum singular value = 1
104 SVD-projecting out unoccupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
105 18 basis functions projected out of RI-BS.
106 n(basis): 60 16 16 16 15 51 51 51
107 Maximum singular value = 1
108 Minimum singular value = 0.999995
109
110 Entered OBS A (GEBC) intermediates evaluator
111 Entered (ip|jq) integrals evaluator (transform type ikjy)
112 Memory available per node: 10000000 Bytes
113 Static memory used per node: 2122080 Bytes
114 Total memory used per node: 2440768 Bytes
115 Memory required for one pass: 2440768 Bytes
116 Minimum memory required: 2205616 Bytes
117 Number of passes: 1
118 Batch size: 4
119 Beginning pass 1
120 Begin loop over shells (ints, 1+2+3 q.t.)
121 working on shell pair ( 0 0), 0.000% complete (0 of 36)
122 working on shell pair ( 2 1), 11.111% complete (4 of 36)
123 working on shell pair ( 3 2), 22.222% complete (8 of 36)
124 working on shell pair ( 4 2), 33.333% complete (12 of 36)
125 working on shell pair ( 5 1), 44.444% complete (16 of 36)
126 working on shell pair ( 5 5), 55.556% complete (20 of 36)
127 working on shell pair ( 6 3), 66.667% complete (24 of 36)
128 working on shell pair ( 7 0), 77.778% complete (28 of 36)
129 working on shell pair ( 7 4), 88.889% complete (32 of 36)
130 End of loop over shells
131 Begin fourth q.t.
132 End of fourth q.t.
133 Exited (ip|jq) integrals evaluator (transform type ikjy)
134 Begin computation of intermediates
135 Computing intermediates on 1 processors
136 End of computation of intermediates
137 Exited OBS A (GEBC) intermediates evaluator
138
139 Entered ABS A (GEBC) intermediates evaluator
140 Entered (ik|jy) integrals evaluator (transform type ikjy)
141 Memory available per node: 10000000 Bytes
142 Static memory used per node: 1961144 Bytes
143 Total memory used per node: 2864264 Bytes
144 Memory required for one pass: 2864264 Bytes
145 Minimum memory required: 2196104 Bytes
146 Number of passes: 1
147 Batch size: 4
148 Beginning pass 1
149 Begin loop over shells (ints, 1+2+3 q.t.)
150 working on shell pair ( 0 0), 0.000% complete (0 of 712)
151 working on shell pair ( 8 7), 9.972% complete (71 of 712)
152 working on shell pair ( 17 6), 19.944% complete (142 of 712)
153 working on shell pair ( 26 5), 29.916% complete (213 of 712)
154 working on shell pair ( 35 4), 39.888% complete (284 of 712)
155 working on shell pair ( 44 3), 49.860% complete (355 of 712)
156 working on shell pair ( 53 2), 59.831% complete (426 of 712)
157 working on shell pair ( 62 1), 69.803% complete (497 of 712)
158 working on shell pair ( 71 0), 79.775% complete (568 of 712)
159 working on shell pair ( 79 7), 89.747% complete (639 of 712)
160 working on shell pair ( 88 6), 99.719% complete (710 of 712)
161 End of loop over shells
162 Begin fourth q.t.
163 End of fourth q.t.
164 Exited (ik|jy) integrals evaluator (transform type ikjy)
165 Begin computation of intermediates
166 Computing intermediates on 1 processors
167 End of computation of intermediates
168 Exited ABS A (GEBC) intermediates evaluator
169
170 Singlet MBPT2-R12/A pair energies:
171 i j mp2(ij) r12(ij) mp2-r12(ij)
172 ----- ----- ------------ ------------ ------------
173 1 1 -0.007607618 -0.003900049 -0.011507667
174 2 1 -0.008531603 -0.008153810 -0.016685413
175 2 2 -0.018168074 -0.007469689 -0.025637763
176 3 1 -0.008531603 -0.008153810 -0.016685413
177 3 2 -0.011353110 -0.004424512 -0.015777622
178 3 3 -0.018168074 -0.007469689 -0.025637763
179 4 1 -0.008531603 -0.008153810 -0.016685413
180 4 2 -0.011353110 -0.004424512 -0.015777622
181 4 3 -0.011353110 -0.004424512 -0.015777622
182 4 4 -0.018168074 -0.007469689 -0.025637763
183
184 Triplet MBPT2-R12/A pair energies:
185 i j mp2(ij) r12(ij) mp2-r12(ij)
186 ----- ----- ------------ ------------ ------------
187 2 1 -0.005219294 -0.001815472 -0.007034766
188 3 1 -0.005219294 -0.001815472 -0.007034766
189 3 2 -0.023149882 -0.004974433 -0.028124315
190 4 1 -0.005219294 -0.001815472 -0.007034766
191 4 2 -0.023149882 -0.004974433 -0.028124315
192 4 3 -0.023149882 -0.004974433 -0.028124315
193
194 Singlet MP2 correlation energy [au]: -0.121765980140
195 Triplet MP2 correlation energy [au]: -0.085107528406
196 Singlet (MP2)-R12/ A correlation energy [au]: -0.064044084167
197 Triplet (MP2)-R12/ A correlation energy [au]: -0.020369714996
198 Singlet MP2-R12/ A correlation energy [au]: -0.185810064307
199 Triplet MP2-R12/ A correlation energy [au]: -0.105477243402
200
201 RHF energy [au]: -128.496349730541
202 MP2 correlation energy [au]: -0.206873508546
203 (MBPT2)-R12/ A correlation energy [au]: -0.084413799162
204 MBPT2-R12/ A correlation energy [au]: -0.291287307708
205 MBPT2-R12/ A energy [au]: -128.787637038249
206
207
208 Singlet MBPT2-R12/A' pair energies:
209 i j mp2(ij) r12(ij) mp2-r12(ij)
210 ----- ----- ------------ ------------ ------------
211 1 1 -0.007607618 -0.003752991 -0.011360610
212 2 1 -0.008531603 -0.008153810 -0.016685413
213 2 2 -0.018168074 -0.007685912 -0.025853986
214 3 1 -0.008531603 -0.008153810 -0.016685413
215 3 2 -0.011353110 -0.004424512 -0.015777622
216 3 3 -0.018168074 -0.007685912 -0.025853986
217 4 1 -0.008531603 -0.008153810 -0.016685413
218 4 2 -0.011353110 -0.004424512 -0.015777622
219 4 3 -0.011353110 -0.004424512 -0.015777622
220 4 4 -0.018168074 -0.007685912 -0.025853986
221
222 Triplet MBPT2-R12/A' pair energies:
223 i j mp2(ij) r12(ij) mp2-r12(ij)
224 ----- ----- ------------ ------------ ------------
225 2 1 -0.005219294 -0.001815472 -0.007034766
226 3 1 -0.005219294 -0.001815472 -0.007034766
227 3 2 -0.023149882 -0.004974433 -0.028124315
228 4 1 -0.005219294 -0.001815472 -0.007034766
229 4 2 -0.023149882 -0.004974433 -0.028124315
230 4 3 -0.023149882 -0.004974433 -0.028124315
231
232 Singlet MP2 correlation energy [au]: -0.121765980140
233 Triplet MP2 correlation energy [au]: -0.085107528406
234 Singlet (MP2)-R12/A' correlation energy [au]: -0.064545693702
235 Triplet (MP2)-R12/A' correlation energy [au]: -0.020369714996
236 Singlet MP2-R12/A' correlation energy [au]: -0.186311673842
237 Triplet MP2-R12/A' correlation energy [au]: -0.105477243402
238
239 RHF energy [au]: -128.496349730541
240 MP2 correlation energy [au]: -0.206873508546
241 (MBPT2)-R12/A' correlation energy [au]: -0.084915408697
242 MBPT2-R12/A' correlation energy [au]: -0.291788917243
243 MBPT2-R12/A' energy [au]: -128.788138647784
244
245
246 Value of the MolecularEnergy: -128.7881386478
247
248 MBPT2_R12:
249 GBC assumed: true
250 EBC assumed: true
251 ABS method variant: CABS (Valeev)
252 Standard Approximation: A'
253 Spin-adapted algorithm: true
254 How to Store Transformed Integrals: posix
255
256 Transformed Integrals file: mp2r12ap_cabs.r12ints.dat
257
258 Auxiliary Basis Set (ABS):
259 GaussianBasisSet:
260 nbasis = 299
261 nshell = 89
262 nprim = 89
263 name = "K32s15f"
264
265 Virtuals Basis Set (VBS):
266 GaussianBasisSet:
267 nbasis = 23
268 nshell = 8
269 nprim = 17
270 name = "aug-cc-pVDZ"
271
272 MBPT2:
273 Function Parameters:
274 value_accuracy = 4.203562e-08 (1.000000e-06) (computed)
275 gradient_accuracy = 0.000000e+00 (1.000000e-06)
276 hessian_accuracy = 0.000000e+00 (1.000000e-04)
277
278 Molecule:
279 Molecular formula: Ne
280 molecule<Molecule>: (
281 symmetry = d2h
282 unit = "angstrom"
283 { n atoms geometry }={
284 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
285 }
286 )
287 Atomic Masses:
288 19.99244
289
290 GaussianBasisSet:
291 nbasis = 23
292 nshell = 8
293 nprim = 17
294 name = "aug-cc-pVDZ"
295 Reference Wavefunction:
296 Function Parameters:
297 value_accuracy = 4.203562e-10 (1.000000e-08) (computed)
298 gradient_accuracy = 0.000000e+00 (1.000000e-06)
299 hessian_accuracy = 0.000000e+00 (1.000000e-04)
300
301 Molecule:
302 Molecular formula: Ne
303 molecule<Molecule>: (
304 symmetry = d2h
305 unit = "angstrom"
306 { n atoms geometry }={
307 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
308 }
309 )
310 Atomic Masses:
311 19.99244
312
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 The following keywords in "mp2r12ap_cabs.in" were ignored:
330 mpqc:mole:gebc
331
332 CPU Wall
333mpqc: 9.26 9.26
334 calc: 9.17 9.17
335 mp2-r12/a energy: 9.17 9.17
336 mp2-r12/a pair energies: 0.00 0.00
337 mp2-r12/a' pair energies: 0.01 0.01
338 mp2-r12a intermeds: 4.65 4.65
339 intermediates: 0.03 0.03
340 MO ints contraction: 0.02 0.01
341 MO ints retrieve: 0.00 0.00
342 tbint_tform_ikjy (ik|jy): 4.28 4.28
343 mp2-r12/a passes: 4.17 4.16
344 4. q.t.: 0.06 0.06
345 MO ints store: 0.00 0.00
346 ints+1qt+2qt+3qt: 4.10 4.09
347 tbint_tform_ikjy (ip|jq): 0.34 0.34
348 mp2-r12/a passes: 0.33 0.34
349 4. q.t.: 0.00 0.00
350 MO ints store: 0.00 0.00
351 ints+1qt+2qt+3qt: 0.33 0.33
352 vector: 1.05 1.05
353 density: 0.00 0.01
354 evals: 0.01 0.01
355 extrap: 0.02 0.02
356 fock: 1.00 1.00
357 accum: 0.00 0.00
358 ao_gmat: 0.84 0.84
359 start thread: 0.84 0.84
360 stop thread: 0.00 0.00
361 init pmax: 0.00 0.00
362 local data: 0.00 0.00
363 setup: 0.07 0.07
364 sum: 0.00 0.00
365 symm: 0.08 0.08
366 input: 0.09 0.09
367
368 End Time: Sat Jan 29 23:31:14 2005
369
Note: See TracBrowser for help on using the repository browser.