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: 14.3 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 23:30:49 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 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
100 Entered OBS A (GEBC) intermediates evaluator
101 Entered (ip|jq) integrals evaluator (transform type ikjy)
102 Memory available per node: 10000000 Bytes
103 Static memory used per node: 2122080 Bytes
104 Total memory used per node: 2440768 Bytes
105 Memory required for one pass: 2440768 Bytes
106 Minimum memory required: 2205616 Bytes
107 Number of passes: 1
108 Batch size: 4
109 Beginning pass 1
110 Begin loop over shells (ints, 1+2+3 q.t.)
111 working on shell pair ( 0 0), 0.000% complete (0 of 36)
112 working on shell pair ( 2 1), 11.111% complete (4 of 36)
113 working on shell pair ( 3 2), 22.222% complete (8 of 36)
114 working on shell pair ( 4 2), 33.333% complete (12 of 36)
115 working on shell pair ( 5 1), 44.444% complete (16 of 36)
116 working on shell pair ( 5 5), 55.556% complete (20 of 36)
117 working on shell pair ( 6 3), 66.667% complete (24 of 36)
118 working on shell pair ( 7 0), 77.778% complete (28 of 36)
119 working on shell pair ( 7 4), 88.889% complete (32 of 36)
120 End of loop over shells
121 Begin fourth q.t.
122 End of fourth q.t.
123 Exited (ip|jq) integrals evaluator (transform type ikjy)
124 Begin computation of intermediates
125 Computing intermediates on 1 processors
126 End of computation of intermediates
127 Exited OBS A (GEBC) intermediates evaluator
128
129 Entered ABS A (GEBC) intermediates evaluator
130 Entered (ik|jy) integrals evaluator (transform type ikjy)
131 Memory available per node: 10000000 Bytes
132 Static memory used per node: 2016160 Bytes
133 Total memory used per node: 2919280 Bytes
134 Memory required for one pass: 2919280 Bytes
135 Minimum memory required: 2251120 Bytes
136 Number of passes: 1
137 Batch size: 4
138 Beginning pass 1
139 Begin loop over shells (ints, 1+2+3 q.t.)
140 working on shell pair ( 0 0), 0.000% complete (0 of 712)
141 working on shell pair ( 8 7), 9.972% complete (71 of 712)
142 working on shell pair ( 17 6), 19.944% complete (142 of 712)
143 working on shell pair ( 26 5), 29.916% complete (213 of 712)
144 working on shell pair ( 35 4), 39.888% complete (284 of 712)
145 working on shell pair ( 44 3), 49.860% complete (355 of 712)
146 working on shell pair ( 53 2), 59.831% complete (426 of 712)
147 working on shell pair ( 62 1), 69.803% complete (497 of 712)
148 working on shell pair ( 71 0), 79.775% complete (568 of 712)
149 working on shell pair ( 79 7), 89.747% complete (639 of 712)
150 working on shell pair ( 88 6), 99.719% complete (710 of 712)
151 End of loop over shells
152 Begin fourth q.t.
153 End of fourth q.t.
154 Exited (ik|jy) integrals evaluator (transform type ikjy)
155 Begin computation of intermediates
156 Computing intermediates on 1 processors
157 End of computation of intermediates
158 Exited ABS A (GEBC) intermediates evaluator
159
160 Singlet MBPT2-R12/A pair energies:
161 i j mp2(ij) r12(ij) mp2-r12(ij)
162 ----- ----- ------------ ------------ ------------
163 1 1 -0.007607618 -0.003899865 -0.011507483
164 2 1 -0.008531603 -0.008153425 -0.016685028
165 2 2 -0.018168074 -0.007469220 -0.025637294
166 3 1 -0.008531603 -0.008153425 -0.016685028
167 3 2 -0.011353110 -0.004423855 -0.015776966
168 3 3 -0.018168074 -0.007469220 -0.025637294
169 4 1 -0.008531603 -0.008153425 -0.016685028
170 4 2 -0.011353110 -0.004423855 -0.015776966
171 4 3 -0.011353110 -0.004423855 -0.015776966
172 4 4 -0.018168074 -0.007469220 -0.025637294
173
174 Triplet MBPT2-R12/A pair energies:
175 i j mp2(ij) r12(ij) mp2-r12(ij)
176 ----- ----- ------------ ------------ ------------
177 2 1 -0.005219294 -0.001815189 -0.007034483
178 3 1 -0.005219294 -0.001815189 -0.007034483
179 3 2 -0.023149882 -0.004973918 -0.028123800
180 4 1 -0.005219294 -0.001815189 -0.007034483
181 4 2 -0.023149882 -0.004973918 -0.028123800
182 4 3 -0.023149882 -0.004973918 -0.028123800
183
184 Singlet MP2 correlation energy [au]: -0.121765980140
185 Triplet MP2 correlation energy [au]: -0.085107528406
186 Singlet (MP2)-R12/ A correlation energy [au]: -0.064039363723
187 Triplet (MP2)-R12/ A correlation energy [au]: -0.020367321581
188 Singlet MP2-R12/ A correlation energy [au]: -0.185805343863
189 Triplet MP2-R12/ A correlation energy [au]: -0.105474849987
190
191 RHF energy [au]: -128.496349730541
192 MP2 correlation energy [au]: -0.206873508546
193 (MBPT2)-R12/ A correlation energy [au]: -0.084406685304
194 MBPT2-R12/ A correlation energy [au]: -0.291280193849
195 MBPT2-R12/ A energy [au]: -128.787629924390
196
197
198 Singlet MBPT2-R12/A' pair energies:
199 i j mp2(ij) r12(ij) mp2-r12(ij)
200 ----- ----- ------------ ------------ ------------
201 1 1 -0.007607618 -0.003752784 -0.011360403
202 2 1 -0.008531603 -0.008153425 -0.016685028
203 2 2 -0.018168074 -0.007685494 -0.025853568
204 3 1 -0.008531603 -0.008153425 -0.016685028
205 3 2 -0.011353110 -0.004423855 -0.015776966
206 3 3 -0.018168074 -0.007685494 -0.025853568
207 4 1 -0.008531603 -0.008153425 -0.016685028
208 4 2 -0.011353110 -0.004423855 -0.015776966
209 4 3 -0.011353110 -0.004423855 -0.015776966
210 4 4 -0.018168074 -0.007685494 -0.025853568
211
212 Triplet MBPT2-R12/A' pair energies:
213 i j mp2(ij) r12(ij) mp2-r12(ij)
214 ----- ----- ------------ ------------ ------------
215 2 1 -0.005219294 -0.001815189 -0.007034483
216 3 1 -0.005219294 -0.001815189 -0.007034483
217 3 2 -0.023149882 -0.004973918 -0.028123800
218 4 1 -0.005219294 -0.001815189 -0.007034483
219 4 2 -0.023149882 -0.004973918 -0.028123800
220 4 3 -0.023149882 -0.004973918 -0.028123800
221
222 Singlet MP2 correlation energy [au]: -0.121765980140
223 Triplet MP2 correlation energy [au]: -0.085107528406
224 Singlet (MP2)-R12/A' correlation energy [au]: -0.064541105046
225 Triplet (MP2)-R12/A' correlation energy [au]: -0.020367321581
226 Singlet MP2-R12/A' correlation energy [au]: -0.186307085187
227 Triplet MP2-R12/A' correlation energy [au]: -0.105474849987
228
229 RHF energy [au]: -128.496349730541
230 MP2 correlation energy [au]: -0.206873508546
231 (MBPT2)-R12/A' correlation energy [au]: -0.084908426627
232 MBPT2-R12/A' correlation energy [au]: -0.291781935173
233 MBPT2-R12/A' energy [au]: -128.788131665714
234
235
236 Value of the MolecularEnergy: -128.7881316657
237
238 MBPT2_R12:
239 GBC assumed: true
240 EBC assumed: true
241 ABS method variant: ABS (Klopper and Samson)
242 Standard Approximation: A'
243 Spin-adapted algorithm: true
244 How to Store Transformed Integrals: posix
245
246 Transformed Integrals file: mp2r12ap_abs.r12ints.dat
247
248 Auxiliary Basis Set (ABS):
249 GaussianBasisSet:
250 nbasis = 299
251 nshell = 89
252 nprim = 89
253 name = "K32s15f"
254
255 Virtuals Basis Set (VBS):
256 GaussianBasisSet:
257 nbasis = 23
258 nshell = 8
259 nprim = 17
260 name = "aug-cc-pVDZ"
261
262 MBPT2:
263 Function Parameters:
264 value_accuracy = 4.203562e-08 (1.000000e-06) (computed)
265 gradient_accuracy = 0.000000e+00 (1.000000e-06)
266 hessian_accuracy = 0.000000e+00 (1.000000e-04)
267
268 Molecule:
269 Molecular formula: Ne
270 molecule<Molecule>: (
271 symmetry = d2h
272 unit = "angstrom"
273 { n atoms geometry }={
274 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
275 }
276 )
277 Atomic Masses:
278 19.99244
279
280 GaussianBasisSet:
281 nbasis = 23
282 nshell = 8
283 nprim = 17
284 name = "aug-cc-pVDZ"
285 Reference Wavefunction:
286 Function Parameters:
287 value_accuracy = 4.203562e-10 (1.000000e-08) (computed)
288 gradient_accuracy = 0.000000e+00 (1.000000e-06)
289 hessian_accuracy = 0.000000e+00 (1.000000e-04)
290
291 Molecule:
292 Molecular formula: Ne
293 molecule<Molecule>: (
294 symmetry = d2h
295 unit = "angstrom"
296 { n atoms geometry }={
297 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
298 }
299 )
300 Atomic Masses:
301 19.99244
302
303 GaussianBasisSet:
304 nbasis = 23
305 nshell = 8
306 nprim = 17
307 name = "aug-cc-pVDZ"
308 SCF Parameters:
309 maxiter = 40
310 density_reset_frequency = 10
311 level_shift = 0.000000
312
313 CLSCF Parameters:
314 charge = 0
315 ndocc = 5
316 docc = [ 2 0 0 0 0 1 1 1 ]
317
318
319 The following keywords in "mp2r12ap_abs.in" were ignored:
320 mpqc:mole:gebc
321
322 CPU Wall
323mpqc: 8.25 8.23
324 calc: 8.16 8.14
325 mp2-r12/a energy: 8.16 8.14
326 mp2-r12/a pair energies: 0.00 0.00
327 mp2-r12/a' pair energies: 0.01 0.01
328 mp2-r12a intermeds: 4.72 4.71
329 intermediates: 0.03 0.03
330 MO ints contraction: 0.01 0.02
331 MO ints retrieve: 0.00 0.00
332 tbint_tform_ikjy (ik|jy): 4.35 4.34
333 mp2-r12/a passes: 4.22 4.22
334 4. q.t.: 0.07 0.07
335 MO ints store: 0.00 0.00
336 ints+1qt+2qt+3qt: 4.14 4.14
337 tbint_tform_ikjy (ip|jq): 0.33 0.33
338 mp2-r12/a passes: 0.33 0.33
339 4. q.t.: 0.00 0.00
340 MO ints store: 0.00 0.00
341 ints+1qt+2qt+3qt: 0.33 0.33
342 vector: 1.04 1.03
343 density: 0.01 0.01
344 evals: 0.01 0.01
345 extrap: 0.02 0.02
346 fock: 1.00 0.98
347 accum: 0.00 0.00
348 ao_gmat: 0.84 0.83
349 start thread: 0.84 0.83
350 stop thread: 0.00 0.00
351 init pmax: 0.00 0.00
352 local data: 0.00 0.00
353 setup: 0.07 0.07
354 sum: 0.00 0.00
355 symm: 0.07 0.07
356 input: 0.09 0.09
357
358 End Time: Sat Jan 29 23:30:57 2005
359
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