| 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 13:55:22 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
|
|---|
| 42 | restart_file = methods_mp2r12ap_+gbc.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 | Entered A intermediate evaluator
|
|---|
| 170 |
|
|---|
| 171 | Entered Coulomb matrix evaluator
|
|---|
| 172 | Entered (mn|xy) integrals evaluator (transform type ijxy)
|
|---|
| 173 | Memory available per node: 10000000 Bytes
|
|---|
| 174 | Static memory used per node: 3486328 Bytes
|
|---|
| 175 | Total memory used per node: 4955944 Bytes
|
|---|
| 176 | Memory required for one pass: 4955944 Bytes
|
|---|
| 177 | Minimum memory required: 3824264 Bytes
|
|---|
| 178 | Number of passes: 1
|
|---|
| 179 | Batch size: 5
|
|---|
| 180 | Beginning pass 1
|
|---|
| 181 | Begin loop over shells (ints, 1+2 q.t.)
|
|---|
| 182 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
|
|---|
| 183 | working on shell pair ( 0 78), 10.052% complete (78 of 776)
|
|---|
| 184 | working on shell pair ( 1 59), 20.103% complete (156 of 776)
|
|---|
| 185 | working on shell pair ( 2 40), 30.155% complete (234 of 776)
|
|---|
| 186 | working on shell pair ( 3 21), 40.206% complete (312 of 776)
|
|---|
| 187 | working on shell pair ( 4 2), 50.258% complete (390 of 776)
|
|---|
| 188 | working on shell pair ( 4 80), 60.309% complete (468 of 776)
|
|---|
| 189 | working on shell pair ( 5 61), 70.361% complete (546 of 776)
|
|---|
| 190 | working on shell pair ( 6 42), 80.412% complete (624 of 776)
|
|---|
| 191 | working on shell pair ( 7 23), 90.464% complete (702 of 776)
|
|---|
| 192 | End of loop over shells
|
|---|
| 193 | Begin third q.t.
|
|---|
| 194 | End of third q.t.
|
|---|
| 195 | Begin fourth q.t.
|
|---|
| 196 | End of fourth q.t.
|
|---|
| 197 | Exited (mn|xy) integrals evaluator (transform type ijxy)
|
|---|
| 198 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 199 | Begin computation of Coulomb matrix
|
|---|
| 200 | Computing intermediates on 1 processors
|
|---|
| 201 | End of computation of Coulomb matrix
|
|---|
| 202 | Exited Coulomb matrix evaluator
|
|---|
| 203 |
|
|---|
| 204 | Entered exchange matrix evaluator
|
|---|
| 205 | Entered (mx|ny) integrals evaluator (transform type ikjy)
|
|---|
| 206 | Memory available per node: 10000000 Bytes
|
|---|
| 207 | Static memory used per node: 3486328 Bytes
|
|---|
| 208 | Total memory used per node: 5549704 Bytes
|
|---|
| 209 | Memory required for one pass: 5549704 Bytes
|
|---|
| 210 | Minimum memory required: 3952584 Bytes
|
|---|
| 211 | Number of passes: 1
|
|---|
| 212 | Batch size: 5
|
|---|
| 213 | Beginning pass 1
|
|---|
| 214 | Begin loop over shells (ints, 1+2+3 q.t.)
|
|---|
| 215 | working on shell pair ( 0 0), 0.000% complete (0 of 36)
|
|---|
| 216 | working on shell pair ( 2 1), 11.111% complete (4 of 36)
|
|---|
| 217 | working on shell pair ( 3 2), 22.222% complete (8 of 36)
|
|---|
| 218 | working on shell pair ( 4 2), 33.333% complete (12 of 36)
|
|---|
| 219 | working on shell pair ( 5 1), 44.444% complete (16 of 36)
|
|---|
| 220 | working on shell pair ( 5 5), 55.556% complete (20 of 36)
|
|---|
| 221 | working on shell pair ( 6 3), 66.667% complete (24 of 36)
|
|---|
| 222 | working on shell pair ( 7 0), 77.778% complete (28 of 36)
|
|---|
| 223 | working on shell pair ( 7 4), 88.889% complete (32 of 36)
|
|---|
| 224 | End of loop over shells
|
|---|
| 225 | Begin fourth q.t.
|
|---|
| 226 | End of fourth q.t.
|
|---|
| 227 | Exited (mx|ny) integrals evaluator (transform type ikjy)
|
|---|
| 228 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 229 | Begin computation of exchange matrix
|
|---|
| 230 | Computing intermediates on 1 processors
|
|---|
| 231 | End of computation of exchange matrix
|
|---|
| 232 | Exited exchange matrix evaluator
|
|---|
| 233 | Entered (ia|jB_f) integrals evaluator (transform type ikjy)
|
|---|
| 234 | Memory available per node: 10000000 Bytes
|
|---|
| 235 | Static memory used per node: 2762104 Bytes
|
|---|
| 236 | Total memory used per node: 4385096 Bytes
|
|---|
| 237 | Memory required for one pass: 4385096 Bytes
|
|---|
| 238 | Minimum memory required: 3203384 Bytes
|
|---|
| 239 | Number of passes: 1
|
|---|
| 240 | Batch size: 4
|
|---|
| 241 | Beginning pass 1
|
|---|
| 242 | Begin loop over shells (ints, 1+2+3 q.t.)
|
|---|
| 243 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
|
|---|
| 244 | working on shell pair ( 9 6), 10.052% complete (78 of 776)
|
|---|
| 245 | working on shell pair ( 19 4), 20.103% complete (156 of 776)
|
|---|
| 246 | working on shell pair ( 29 2), 30.155% complete (234 of 776)
|
|---|
| 247 | working on shell pair ( 39 0), 40.206% complete (312 of 776)
|
|---|
| 248 | working on shell pair ( 48 6), 50.258% complete (390 of 776)
|
|---|
| 249 | working on shell pair ( 58 4), 60.309% complete (468 of 776)
|
|---|
| 250 | working on shell pair ( 68 2), 70.361% complete (546 of 776)
|
|---|
| 251 | working on shell pair ( 78 0), 80.412% complete (624 of 776)
|
|---|
| 252 | working on shell pair ( 87 6), 90.464% complete (702 of 776)
|
|---|
| 253 | End of loop over shells
|
|---|
| 254 | Begin fourth q.t.
|
|---|
| 255 | End of fourth q.t.
|
|---|
| 256 | Exited (ia|jB_f) integrals evaluator (transform type ikjy)
|
|---|
| 257 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 258 | Computing intermediates on 1 processors
|
|---|
| 259 | Exited A intermediate evaluator
|
|---|
| 260 |
|
|---|
| 261 | Entered MP2 T2 amplitude evaluator
|
|---|
| 262 | Computing intermediates on 1 processors
|
|---|
| 263 | Exited MP2 T2 amplitude evaluator
|
|---|
| 264 |
|
|---|
| 265 | Entered R amplitude evaluator
|
|---|
| 266 | Computing intermediates on 1 processors
|
|---|
| 267 | Exited R amplitude evaluator
|
|---|
| 268 |
|
|---|
| 269 | Singlet MBPT2-R12/A pair energies:
|
|---|
| 270 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 271 | ----- ----- ------------ ------------ ------------
|
|---|
| 272 | 1 1 -0.007607618 -0.003820068 -0.011427686
|
|---|
| 273 | 2 1 -0.008531603 -0.008391378 -0.016922981
|
|---|
| 274 | 2 2 -0.018168074 -0.006999743 -0.025167817
|
|---|
| 275 | 3 1 -0.008531603 -0.008391378 -0.016922981
|
|---|
| 276 | 3 2 -0.011353110 -0.004061381 -0.015414491
|
|---|
| 277 | 3 3 -0.018168074 -0.006999743 -0.025167817
|
|---|
| 278 | 4 1 -0.008531603 -0.008391378 -0.016922981
|
|---|
| 279 | 4 2 -0.011353110 -0.004061381 -0.015414491
|
|---|
| 280 | 4 3 -0.011353110 -0.004061381 -0.015414491
|
|---|
| 281 | 4 4 -0.018168074 -0.006999743 -0.025167817
|
|---|
| 282 |
|
|---|
| 283 | Triplet MBPT2-R12/A pair energies:
|
|---|
| 284 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 285 | ----- ----- ------------ ------------ ------------
|
|---|
| 286 | 2 1 -0.005219294 -0.001988239 -0.007207533
|
|---|
| 287 | 3 1 -0.005219294 -0.001988239 -0.007207533
|
|---|
| 288 | 3 2 -0.023149882 -0.004553281 -0.027703163
|
|---|
| 289 | 4 1 -0.005219294 -0.001988239 -0.007207533
|
|---|
| 290 | 4 2 -0.023149882 -0.004553281 -0.027703163
|
|---|
| 291 | 4 3 -0.023149882 -0.004553281 -0.027703163
|
|---|
| 292 |
|
|---|
| 293 | Singlet MP2 correlation energy [au]: -0.121765980140
|
|---|
| 294 | Triplet MP2 correlation energy [au]: -0.085107528406
|
|---|
| 295 | Singlet (MP2)-R12/ A correlation energy [au]: -0.062177575226
|
|---|
| 296 | Triplet (MP2)-R12/ A correlation energy [au]: -0.019624560781
|
|---|
| 297 | Singlet MP2-R12/ A correlation energy [au]: -0.183943555366
|
|---|
| 298 | Triplet MP2-R12/ A correlation energy [au]: -0.104732089187
|
|---|
| 299 |
|
|---|
| 300 | RHF energy [au]: -128.496349730541
|
|---|
| 301 | MP2 correlation energy [au]: -0.206873508546
|
|---|
| 302 | (MBPT2)-R12/ A correlation energy [au]: -0.081802136008
|
|---|
| 303 | MBPT2-R12/ A correlation energy [au]: -0.288675644554
|
|---|
| 304 | MBPT2-R12/ A energy [au]: -128.785025375094
|
|---|
| 305 |
|
|---|
| 306 |
|
|---|
| 307 | Singlet MBPT2-R12/A' pair energies:
|
|---|
| 308 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 309 | ----- ----- ------------ ------------ ------------
|
|---|
| 310 | 1 1 -0.007607618 -0.003693843 -0.011301461
|
|---|
| 311 | 2 1 -0.008531603 -0.008437902 -0.016969505
|
|---|
| 312 | 2 2 -0.018168074 -0.007255986 -0.025424061
|
|---|
| 313 | 3 1 -0.008531603 -0.008437902 -0.016969505
|
|---|
| 314 | 3 2 -0.011353110 -0.004105694 -0.015458804
|
|---|
| 315 | 3 3 -0.018168074 -0.007255986 -0.025424061
|
|---|
| 316 | 4 1 -0.008531603 -0.008437902 -0.016969505
|
|---|
| 317 | 4 2 -0.011353110 -0.004105694 -0.015458804
|
|---|
| 318 | 4 3 -0.011353110 -0.004105694 -0.015458804
|
|---|
| 319 | 4 4 -0.018168074 -0.007255986 -0.025424061
|
|---|
| 320 |
|
|---|
| 321 | Triplet MBPT2-R12/A' pair energies:
|
|---|
| 322 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 323 | ----- ----- ------------ ------------ ------------
|
|---|
| 324 | 2 1 -0.005219294 -0.002001975 -0.007221269
|
|---|
| 325 | 3 1 -0.005219294 -0.002001975 -0.007221269
|
|---|
| 326 | 3 2 -0.023149882 -0.004606531 -0.027756414
|
|---|
| 327 | 4 1 -0.005219294 -0.002001975 -0.007221269
|
|---|
| 328 | 4 2 -0.023149882 -0.004606531 -0.027756414
|
|---|
| 329 | 4 3 -0.023149882 -0.004606531 -0.027756414
|
|---|
| 330 |
|
|---|
| 331 | Singlet MP2 correlation energy [au]: -0.121765980140
|
|---|
| 332 | Triplet MP2 correlation energy [au]: -0.085107528406
|
|---|
| 333 | Singlet (MP2)-R12/A' correlation energy [au]: -0.063092589866
|
|---|
| 334 | Triplet (MP2)-R12/A' correlation energy [au]: -0.019825519369
|
|---|
| 335 | Singlet MP2-R12/A' correlation energy [au]: -0.184858570006
|
|---|
| 336 | Triplet MP2-R12/A' correlation energy [au]: -0.104933047774
|
|---|
| 337 |
|
|---|
| 338 | RHF energy [au]: -128.496349730541
|
|---|
| 339 | MP2 correlation energy [au]: -0.206873508546
|
|---|
| 340 | (MBPT2)-R12/A' correlation energy [au]: -0.082918109235
|
|---|
| 341 | MBPT2-R12/A' correlation energy [au]: -0.289791617781
|
|---|
| 342 | MBPT2-R12/A' energy [au]: -128.786141348322
|
|---|
| 343 |
|
|---|
| 344 | Value of the MolecularEnergy: -128.7861413483
|
|---|
| 345 |
|
|---|
| 346 | MBPT2_R12:
|
|---|
| 347 | GBC assumed: true
|
|---|
| 348 | EBC assumed: false
|
|---|
| 349 | ABS method variant: CABS+ (Valeev using the union of OBS and ABS for RI)
|
|---|
| 350 | Standard Approximation: A'
|
|---|
| 351 | Spin-adapted algorithm: true
|
|---|
| 352 | How to Store Transformed Integrals: posix
|
|---|
| 353 |
|
|---|
| 354 | Transformed Integrals file suffix: ./methods_mp2r12ap_+gbc.r12ints
|
|---|
| 355 |
|
|---|
| 356 | Auxiliary Basis Set (ABS):
|
|---|
| 357 | GaussianBasisSet:
|
|---|
| 358 | nbasis = 299
|
|---|
| 359 | nshell = 89
|
|---|
| 360 | nprim = 89
|
|---|
| 361 | name = "K32s15f"
|
|---|
| 362 |
|
|---|
| 363 | Virtuals Basis Set (VBS):
|
|---|
| 364 | GaussianBasisSet:
|
|---|
| 365 | nbasis = 23
|
|---|
| 366 | nshell = 8
|
|---|
| 367 | nprim = 17
|
|---|
| 368 | name = "aug-cc-pVDZ"
|
|---|
| 369 |
|
|---|
| 370 | MBPT2:
|
|---|
| 371 | Function Parameters:
|
|---|
| 372 | value_accuracy = 4.203565e-08 (1.000000e-06) (computed)
|
|---|
| 373 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
|
|---|
| 374 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 375 |
|
|---|
| 376 | Molecule:
|
|---|
| 377 | Molecular formula: Ne
|
|---|
| 378 | molecule<Molecule>: (
|
|---|
| 379 | symmetry = d2h
|
|---|
| 380 | unit = "angstrom"
|
|---|
| 381 | { n atoms geometry }={
|
|---|
| 382 | 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
|
|---|
| 383 | }
|
|---|
| 384 | )
|
|---|
| 385 | Atomic Masses:
|
|---|
| 386 | 19.99244
|
|---|
| 387 |
|
|---|
| 388 | Electronic basis:
|
|---|
| 389 | GaussianBasisSet:
|
|---|
| 390 | nbasis = 23
|
|---|
| 391 | nshell = 8
|
|---|
| 392 | nprim = 17
|
|---|
| 393 | name = "aug-cc-pVDZ"
|
|---|
| 394 | Reference Wavefunction:
|
|---|
| 395 | Function Parameters:
|
|---|
| 396 | value_accuracy = 4.203565e-10 (1.000000e-08) (computed)
|
|---|
| 397 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
|
|---|
| 398 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 399 |
|
|---|
| 400 | Molecule:
|
|---|
| 401 | Molecular formula: Ne
|
|---|
| 402 | molecule<Molecule>: (
|
|---|
| 403 | symmetry = d2h
|
|---|
| 404 | unit = "angstrom"
|
|---|
| 405 | { n atoms geometry }={
|
|---|
| 406 | 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
|
|---|
| 407 | }
|
|---|
| 408 | )
|
|---|
| 409 | Atomic Masses:
|
|---|
| 410 | 19.99244
|
|---|
| 411 |
|
|---|
| 412 | Electronic basis:
|
|---|
| 413 | GaussianBasisSet:
|
|---|
| 414 | nbasis = 23
|
|---|
| 415 | nshell = 8
|
|---|
| 416 | nprim = 17
|
|---|
| 417 | name = "aug-cc-pVDZ"
|
|---|
| 418 | SCF Parameters:
|
|---|
| 419 | maxiter = 40
|
|---|
| 420 | density_reset_frequency = 10
|
|---|
| 421 | level_shift = 0.000000
|
|---|
| 422 |
|
|---|
| 423 | CLSCF Parameters:
|
|---|
| 424 | charge = 0
|
|---|
| 425 | ndocc = 5
|
|---|
| 426 | docc = [ 2 0 0 0 0 1 1 1 ]
|
|---|
| 427 |
|
|---|
| 428 |
|
|---|
| 429 | CPU Wall
|
|---|
| 430 | mpqc: 73.48 80.45
|
|---|
| 431 | calc: 73.17 80.08
|
|---|
| 432 | mp2-r12/a energy: 73.17 80.08
|
|---|
| 433 | A intermediate: 42.15 45.41
|
|---|
| 434 | MO ints retrieve: 0.00 0.00
|
|---|
| 435 | coulomb: 13.73 14.83
|
|---|
| 436 | MO ints retrieve: 0.00 0.00
|
|---|
| 437 | tbint_tform_ijxy (mn|xy): 13.67 14.72
|
|---|
| 438 | mp2-r12/a passes: 13.33 14.31
|
|---|
| 439 | 3. q.t.: 0.16 0.21
|
|---|
| 440 | 4. q.t.: 0.01 0.01
|
|---|
| 441 | MO ints store: 0.01 0.01
|
|---|
| 442 | ints+1qt+2qt: 13.13 14.06
|
|---|
| 443 | exchange: 14.37 15.55
|
|---|
| 444 | MO ints retrieve: 0.01 0.00
|
|---|
| 445 | tbint_tform_ikjy (mx|ny): 14.31 15.35
|
|---|
| 446 | mp2-r12/a passes: 14.30 15.33
|
|---|
| 447 | 4. q.t.: 0.01 0.01
|
|---|
| 448 | MO ints store: 0.01 0.01
|
|---|
| 449 | ints+1qt+2qt+3qt: 14.25 15.29
|
|---|
| 450 | tbint_tform_ikjy (ia|jB_f): 13.85 14.82
|
|---|
| 451 | mp2-r12/a passes: 13.80 14.77
|
|---|
| 452 | 4. q.t.: 0.01 0.01
|
|---|
| 453 | MO ints store: 0.00 0.00
|
|---|
| 454 | ints+1qt+2qt+3qt: 13.78 14.75
|
|---|
| 455 | R intermediate: 0.01 0.00
|
|---|
| 456 | MO ints retrieve: 0.00 0.00
|
|---|
| 457 | mp2 t2 amplitudes: 0.02 0.02
|
|---|
| 458 | MO ints retrieve: 0.00 0.00
|
|---|
| 459 | mp2-r12/a pair energies: 0.01 0.01
|
|---|
| 460 | mp2-r12/a' pair energies: 0.82 0.87
|
|---|
| 461 | mp2-r12a intermeds: 15.72 16.95
|
|---|
| 462 | intermediates: 0.10 0.12
|
|---|
| 463 | MO ints contraction: 0.06 0.05
|
|---|
| 464 | MO ints retrieve: 0.01 0.01
|
|---|
| 465 | tbint_tform_ikjy (ik|jy): 14.68 15.62
|
|---|
| 466 | mp2-r12/a passes: 14.31 15.24
|
|---|
| 467 | 4. q.t.: 0.15 0.16
|
|---|
| 468 | MO ints store: 0.00 0.01
|
|---|
| 469 | ints+1qt+2qt+3qt: 14.14 15.05
|
|---|
| 470 | tbint_tform_ikjy (ip|jq): 0.93 1.03
|
|---|
| 471 | mp2-r12/a passes: 0.92 1.02
|
|---|
| 472 | 4. q.t.: 0.00 0.01
|
|---|
| 473 | MO ints store: 0.00 0.00
|
|---|
| 474 | ints+1qt+2qt+3qt: 0.92 1.00
|
|---|
| 475 | vector: 2.80 3.64
|
|---|
| 476 | density: 0.02 0.01
|
|---|
| 477 | evals: 0.01 0.03
|
|---|
| 478 | extrap: 0.05 0.05
|
|---|
| 479 | fock: 2.66 3.51
|
|---|
| 480 | accum: 0.00 0.00
|
|---|
| 481 | ao_gmat: 2.14 2.92
|
|---|
| 482 | start thread: 2.13 2.91
|
|---|
| 483 | stop thread: 0.00 0.00
|
|---|
| 484 | init pmax: 0.00 0.00
|
|---|
| 485 | local data: 0.01 0.01
|
|---|
| 486 | setup: 0.24 0.27
|
|---|
| 487 | sum: 0.00 0.00
|
|---|
| 488 | symm: 0.24 0.28
|
|---|
| 489 | input: 0.31 0.32
|
|---|
| 490 |
|
|---|
| 491 | End Time: Tue Aug 2 13:56:43 2005
|
|---|
| 492 |
|
|---|
