source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/methods_mp2r12ap_abs+.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: 14.0 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 23:30:57 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_abs+
42 restart_file = mp2r12ap_abs+.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 RI-BS:
86 WARNING: 6 basis functions ignored in symmetric orthogonalization.
87 Using symmetric orthogonalization.
88 n(basis): 76 20 20 20 15 57 57 57
89 Maximum orthogonalization residual = 9.64519
90 Minimum orthogonalization residual = 3.03235e-07
91
92 Entered OBS A (GEBC) intermediates evaluator
93 Entered (ip|jq) integrals evaluator (transform type ikjy)
94 Memory available per node: 10000000 Bytes
95 Static memory used per node: 2122080 Bytes
96 Total memory used per node: 2440768 Bytes
97 Memory required for one pass: 2440768 Bytes
98 Minimum memory required: 2205616 Bytes
99 Number of passes: 1
100 Batch size: 4
101 Beginning pass 1
102 Begin loop over shells (ints, 1+2+3 q.t.)
103 working on shell pair ( 0 0), 0.000% complete (0 of 36)
104 working on shell pair ( 2 1), 11.111% complete (4 of 36)
105 working on shell pair ( 3 2), 22.222% complete (8 of 36)
106 working on shell pair ( 4 2), 33.333% complete (12 of 36)
107 working on shell pair ( 5 1), 44.444% complete (16 of 36)
108 working on shell pair ( 5 5), 55.556% complete (20 of 36)
109 working on shell pair ( 6 3), 66.667% complete (24 of 36)
110 working on shell pair ( 7 0), 77.778% complete (28 of 36)
111 working on shell pair ( 7 4), 88.889% complete (32 of 36)
112 End of loop over shells
113 Begin fourth q.t.
114 End of fourth q.t.
115 Exited (ip|jq) integrals evaluator (transform type ikjy)
116 Begin computation of intermediates
117 Computing intermediates on 1 processors
118 End of computation of intermediates
119 Exited OBS A (GEBC) intermediates evaluator
120
121 Entered ABS A (GEBC) intermediates evaluator
122 Entered (ik|jy) integrals evaluator (transform type ikjy)
123 Memory available per node: 10000000 Bytes
124 Static memory used per node: 3804960 Bytes
125 Total memory used per node: 4767880 Bytes
126 Memory required for one pass: 4767880 Bytes
127 Minimum memory required: 4055560 Bytes
128 Number of passes: 1
129 Batch size: 4
130 Beginning pass 1
131 Begin loop over shells (ints, 1+2+3 q.t.)
132 working on shell pair ( 0 0), 0.000% complete (0 of 776)
133 working on shell pair ( 9 6), 10.052% complete (78 of 776)
134 working on shell pair ( 19 4), 20.103% complete (156 of 776)
135 working on shell pair ( 29 2), 30.155% complete (234 of 776)
136 working on shell pair ( 39 0), 40.206% complete (312 of 776)
137 working on shell pair ( 48 6), 50.258% complete (390 of 776)
138 working on shell pair ( 58 4), 60.309% complete (468 of 776)
139 working on shell pair ( 68 2), 70.361% complete (546 of 776)
140 working on shell pair ( 78 0), 80.412% complete (624 of 776)
141 working on shell pair ( 87 6), 90.464% complete (702 of 776)
142 End of loop over shells
143 Begin fourth q.t.
144 End of fourth q.t.
145 Exited (ik|jy) integrals evaluator (transform type ikjy)
146 Begin computation of intermediates
147 Computing intermediates on 1 processors
148 End of computation of intermediates
149 Exited ABS A (GEBC) intermediates evaluator
150
151 Singlet MBPT2-R12/A pair energies:
152 i j mp2(ij) r12(ij) mp2-r12(ij)
153 ----- ----- ------------ ------------ ------------
154 1 1 -0.007607618 -0.003900022 -0.011507641
155 2 1 -0.008531603 -0.008153613 -0.016685216
156 2 2 -0.018168074 -0.007469586 -0.025637660
157 3 1 -0.008531603 -0.008153613 -0.016685216
158 3 2 -0.011353110 -0.004424332 -0.015777442
159 3 3 -0.018168074 -0.007469586 -0.025637660
160 4 1 -0.008531603 -0.008153613 -0.016685216
161 4 2 -0.011353110 -0.004424332 -0.015777442
162 4 3 -0.011353110 -0.004424332 -0.015777442
163 4 4 -0.018168074 -0.007469586 -0.025637660
164
165 Triplet MBPT2-R12/A pair energies:
166 i j mp2(ij) r12(ij) mp2-r12(ij)
167 ----- ----- ------------ ------------ ------------
168 2 1 -0.005219294 -0.001815399 -0.007034692
169 3 1 -0.005219294 -0.001815399 -0.007034692
170 3 2 -0.023149882 -0.004974499 -0.028124381
171 4 1 -0.005219294 -0.001815399 -0.007034692
172 4 2 -0.023149882 -0.004974499 -0.028124381
173 4 3 -0.023149882 -0.004974499 -0.028124381
174
175 Singlet MP2 correlation energy [au]: -0.121765980140
176 Triplet MP2 correlation energy [au]: -0.085107528406
177 Singlet (MP2)-R12/ A correlation energy [au]: -0.064042614754
178 Triplet (MP2)-R12/ A correlation energy [au]: -0.020369692962
179 Singlet MP2-R12/ A correlation energy [au]: -0.185808594894
180 Triplet MP2-R12/ A correlation energy [au]: -0.105477221368
181
182 RHF energy [au]: -128.496349730541
183 MP2 correlation energy [au]: -0.206873508546
184 (MBPT2)-R12/ A correlation energy [au]: -0.084412307717
185 MBPT2-R12/ A correlation energy [au]: -0.291285816263
186 MBPT2-R12/ A energy [au]: -128.787635546803
187
188
189 Singlet MBPT2-R12/A' pair energies:
190 i j mp2(ij) r12(ij) mp2-r12(ij)
191 ----- ----- ------------ ------------ ------------
192 1 1 -0.007607618 -0.003752956 -0.011360574
193 2 1 -0.008531603 -0.008153613 -0.016685216
194 2 2 -0.018168074 -0.007685806 -0.025853880
195 3 1 -0.008531603 -0.008153613 -0.016685216
196 3 2 -0.011353110 -0.004424332 -0.015777442
197 3 3 -0.018168074 -0.007685806 -0.025853880
198 4 1 -0.008531603 -0.008153613 -0.016685216
199 4 2 -0.011353110 -0.004424332 -0.015777442
200 4 3 -0.011353110 -0.004424332 -0.015777442
201 4 4 -0.018168074 -0.007685806 -0.025853880
202
203 Triplet MBPT2-R12/A' pair energies:
204 i j mp2(ij) r12(ij) mp2-r12(ij)
205 ----- ----- ------------ ------------ ------------
206 2 1 -0.005219294 -0.001815399 -0.007034692
207 3 1 -0.005219294 -0.001815399 -0.007034692
208 3 2 -0.023149882 -0.004974499 -0.028124381
209 4 1 -0.005219294 -0.001815399 -0.007034692
210 4 2 -0.023149882 -0.004974499 -0.028124381
211 4 3 -0.023149882 -0.004974499 -0.028124381
212
213 Singlet MP2 correlation energy [au]: -0.121765980140
214 Triplet MP2 correlation energy [au]: -0.085107528406
215 Singlet (MP2)-R12/A' correlation energy [au]: -0.064544210162
216 Triplet (MP2)-R12/A' correlation energy [au]: -0.020369692962
217 Singlet MP2-R12/A' correlation energy [au]: -0.186310190302
218 Triplet MP2-R12/A' correlation energy [au]: -0.105477221368
219
220 RHF energy [au]: -128.496349730541
221 MP2 correlation energy [au]: -0.206873508546
222 (MBPT2)-R12/A' correlation energy [au]: -0.084913903125
223 MBPT2-R12/A' correlation energy [au]: -0.291787411671
224 MBPT2-R12/A' energy [au]: -128.788137142211
225
226
227 Value of the MolecularEnergy: -128.7881371422
228
229 MBPT2_R12:
230 GBC assumed: true
231 EBC assumed: true
232 ABS method variant: ABS+ (Klopper and Samson using the union of OBS and ABS for RI)
233 Standard Approximation: A'
234 Spin-adapted algorithm: true
235 How to Store Transformed Integrals: posix
236
237 Transformed Integrals file: mp2r12ap_abs+.r12ints.dat
238
239 Auxiliary Basis Set (ABS):
240 GaussianBasisSet:
241 nbasis = 299
242 nshell = 89
243 nprim = 89
244 name = "K32s15f"
245
246 Virtuals Basis Set (VBS):
247 GaussianBasisSet:
248 nbasis = 23
249 nshell = 8
250 nprim = 17
251 name = "aug-cc-pVDZ"
252
253 MBPT2:
254 Function Parameters:
255 value_accuracy = 4.203562e-08 (1.000000e-06) (computed)
256 gradient_accuracy = 0.000000e+00 (1.000000e-06)
257 hessian_accuracy = 0.000000e+00 (1.000000e-04)
258
259 Molecule:
260 Molecular formula: Ne
261 molecule<Molecule>: (
262 symmetry = d2h
263 unit = "angstrom"
264 { n atoms geometry }={
265 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
266 }
267 )
268 Atomic Masses:
269 19.99244
270
271 GaussianBasisSet:
272 nbasis = 23
273 nshell = 8
274 nprim = 17
275 name = "aug-cc-pVDZ"
276 Reference Wavefunction:
277 Function Parameters:
278 value_accuracy = 4.203562e-10 (1.000000e-08) (computed)
279 gradient_accuracy = 0.000000e+00 (1.000000e-06)
280 hessian_accuracy = 0.000000e+00 (1.000000e-04)
281
282 Molecule:
283 Molecular formula: Ne
284 molecule<Molecule>: (
285 symmetry = d2h
286 unit = "angstrom"
287 { n atoms geometry }={
288 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
289 }
290 )
291 Atomic Masses:
292 19.99244
293
294 GaussianBasisSet:
295 nbasis = 23
296 nshell = 8
297 nprim = 17
298 name = "aug-cc-pVDZ"
299 SCF Parameters:
300 maxiter = 40
301 density_reset_frequency = 10
302 level_shift = 0.000000
303
304 CLSCF Parameters:
305 charge = 0
306 ndocc = 5
307 docc = [ 2 0 0 0 0 1 1 1 ]
308
309
310 The following keywords in "mp2r12ap_abs+.in" were ignored:
311 mpqc:mole:gebc
312
313 CPU Wall
314mpqc: 7.62 7.61
315 calc: 7.53 7.52
316 mp2-r12/a energy: 7.53 7.52
317 mp2-r12/a pair energies: 0.00 0.00
318 mp2-r12/a' pair energies: 0.01 0.01
319 mp2-r12a intermeds: 5.20 5.20
320 intermediates: 0.03 0.03
321 MO ints contraction: 0.01 0.02
322 MO ints retrieve: 0.01 0.00
323 tbint_tform_ikjy (ik|jy): 4.84 4.83
324 mp2-r12/a passes: 4.69 4.69
325 4. q.t.: 0.09 0.09
326 MO ints store: 0.00 0.00
327 ints+1qt+2qt+3qt: 4.60 4.60
328 tbint_tform_ikjy (ip|jq): 0.33 0.33
329 mp2-r12/a passes: 0.33 0.33
330 4. q.t.: 0.00 0.00
331 MO ints store: 0.00 0.00
332 ints+1qt+2qt+3qt: 0.33 0.33
333 vector: 1.04 1.04
334 density: 0.01 0.01
335 evals: 0.01 0.01
336 extrap: 0.02 0.02
337 fock: 0.99 0.99
338 accum: 0.00 0.00
339 ao_gmat: 0.83 0.84
340 start thread: 0.83 0.83
341 stop thread: 0.00 0.00
342 init pmax: 0.00 0.00
343 local data: 0.00 0.00
344 setup: 0.07 0.07
345 sum: 0.00 0.00
346 symm: 0.07 0.07
347 input: 0.09 0.09
348
349 End Time: Sat Jan 29 23:31:05 2005
350
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