| [0b990d] | 1 |
|
|---|
| 2 | MPQC: Massively Parallel Quantum Chemistry
|
|---|
| 3 | Version 2.2.0-alpha
|
|---|
| 4 |
|
|---|
| 5 | Machine: i686-pc-linux-gnu
|
|---|
| 6 | User: cljanss@aros.ca.sandia.gov
|
|---|
| 7 | Start Time: Thu Aug 7 17:02:45 2003
|
|---|
| 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/cljanss/src/SC/lib/atominfo.kv.
|
|---|
| 17 | Molecule: setting point group to d2h
|
|---|
| 18 | WARNING: two unbound groups of atoms
|
|---|
| 19 | consider using extra_bonds input
|
|---|
| 20 |
|
|---|
| 21 | adding bond between 1 and 2
|
|---|
| 22 |
|
|---|
| 23 | IntCoorGen: generated 1 coordinates.
|
|---|
| 24 | Forming optimization coordinates:
|
|---|
| 25 | SymmMolecularCoor::form_variable_coordinates()
|
|---|
| 26 | expected 0 coordinates
|
|---|
| 27 | found 1 variable coordinates
|
|---|
| 28 | found 0 constant coordinates
|
|---|
| 29 | Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
|
|---|
| 30 | Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.
|
|---|
| 31 |
|
|---|
| 32 | CLSCF::init: total charge = 0
|
|---|
| 33 |
|
|---|
| 34 | Starting from core Hamiltonian guess
|
|---|
| 35 |
|
|---|
| 36 | Using symmetric orthogonalization.
|
|---|
| 37 | n(basis): 6 0 2 2 0 6 2 2
|
|---|
| 38 | Maximum orthogonalization residual = 2.48511
|
|---|
| 39 | Minimum orthogonalization residual = 0.051287
|
|---|
| 40 | docc = [ 3 0 1 1 0 3 1 1 ]
|
|---|
| 41 | nbasis = 20
|
|---|
| 42 |
|
|---|
| 43 | CLSCF::init: total charge = 0
|
|---|
| 44 |
|
|---|
| 45 | Projecting guess wavefunction into the present basis set
|
|---|
| 46 |
|
|---|
| 47 | SCF::compute: energy accuracy = 1.0000000e-06
|
|---|
| 48 |
|
|---|
| 49 | integral intermediate storage = 959288 bytes
|
|---|
| 50 | integral cache = 31037352 bytes
|
|---|
| 51 | nuclear repulsion energy = 13.2294312250
|
|---|
| 52 |
|
|---|
| 53 | 13009 integrals
|
|---|
| 54 | iter 1 energy = -252.7634629761 delta = 2.97136e-01
|
|---|
| 55 | 13009 integrals
|
|---|
| 56 | iter 2 energy = -257.0370876104 delta = 1.09021e-01
|
|---|
| 57 | 13009 integrals
|
|---|
| 58 | iter 3 energy = -257.0432373325 delta = 1.12627e-02
|
|---|
| 59 | 13009 integrals
|
|---|
| 60 | iter 4 energy = -257.0445247364 delta = 4.83949e-03
|
|---|
| 61 | 13009 integrals
|
|---|
| 62 | iter 5 energy = -257.0447095061 delta = 1.26965e-03
|
|---|
| 63 | 13009 integrals
|
|---|
| 64 | iter 6 energy = -257.0447095249 delta = 1.58571e-05
|
|---|
| 65 | 13009 integrals
|
|---|
| 66 | iter 7 energy = -257.0447095260 delta = 3.65216e-06
|
|---|
| 67 |
|
|---|
| 68 | HOMO is 3 B1u = -0.843668
|
|---|
| 69 | LUMO is 4 Ag = 1.256348
|
|---|
| 70 |
|
|---|
| 71 | total scf energy = -257.0447095260
|
|---|
| 72 |
|
|---|
| 73 | Projecting the guess density.
|
|---|
| 74 |
|
|---|
| 75 | The number of electrons in the guess density = 20
|
|---|
| 76 | Using symmetric orthogonalization.
|
|---|
| 77 | n(basis): 7 1 3 3 1 7 3 3
|
|---|
| 78 | Maximum orthogonalization residual = 1.70461
|
|---|
| 79 | Minimum orthogonalization residual = 0.193304
|
|---|
| 80 | The number of electrons in the projected density = 19.991
|
|---|
| 81 |
|
|---|
| 82 | docc = [ 3 0 1 1 0 3 1 1 ]
|
|---|
| 83 | nbasis = 28
|
|---|
| 84 | Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
|
|---|
| 85 |
|
|---|
| 86 | Molecular formula Ne2
|
|---|
| 87 |
|
|---|
| 88 | MPQC options:
|
|---|
| 89 | matrixkit = <ReplSCMatrixKit>
|
|---|
| 90 | filename = mbpt_mp2r12_ne2
|
|---|
| 91 | restart_file = mbpt_mp2r12_ne2.ckpt
|
|---|
| 92 | restart = no
|
|---|
| 93 | checkpoint = no
|
|---|
| 94 | savestate = no
|
|---|
| 95 | do_energy = yes
|
|---|
| 96 | do_gradient = no
|
|---|
| 97 | optimize = no
|
|---|
| 98 | write_pdb = no
|
|---|
| 99 | print_mole = yes
|
|---|
| 100 | print_timings = yes
|
|---|
| 101 |
|
|---|
| 102 |
|
|---|
| 103 | SCF::compute: energy accuracy = 1.0000000e-08
|
|---|
| 104 |
|
|---|
| 105 | integral intermediate storage = 1620960 bytes
|
|---|
| 106 | integral cache = 30372544 bytes
|
|---|
| 107 | nuclear repulsion energy = 13.2294312250
|
|---|
| 108 |
|
|---|
| 109 | 51682 integrals
|
|---|
| 110 | iter 1 energy = -256.9775358177 delta = 2.17351e-01
|
|---|
| 111 | 51682 integrals
|
|---|
| 112 | iter 2 energy = -256.9775488762 delta = 3.11973e-04
|
|---|
| 113 | 51682 integrals
|
|---|
| 114 | iter 3 energy = -256.9775511147 delta = 9.23242e-05
|
|---|
| 115 | 51682 integrals
|
|---|
| 116 | iter 4 energy = -256.9775511437 delta = 1.51760e-05
|
|---|
| 117 | 51682 integrals
|
|---|
| 118 | iter 5 energy = -256.9775511437 delta = 4.97429e-07
|
|---|
| 119 |
|
|---|
| 120 | HOMO is 3 B1u = -0.832023
|
|---|
| 121 | LUMO is 4 Ag = 1.693929
|
|---|
| 122 |
|
|---|
| 123 | total scf energy = -256.9775511437
|
|---|
| 124 | NOTE: There are degenerate orbitals within an irrep. This will make
|
|---|
| 125 | some diagnostics, such as the largest amplitude, nonunique.
|
|---|
| 126 | NOTE: There are degenerate orbitals within an irrep. This will make
|
|---|
| 127 | some diagnostics, such as the largest amplitude, nonunique.
|
|---|
| 128 |
|
|---|
| 129 | Entered SBS A intermediates evaluator
|
|---|
| 130 | nproc = 1
|
|---|
| 131 | Memory available per node: 32000000 Bytes
|
|---|
| 132 | Static memory used per node: 1764800 Bytes
|
|---|
| 133 | Total memory used per node: 3533504 Bytes
|
|---|
| 134 | Memory required for one pass: 3533504 Bytes
|
|---|
| 135 | Minimum memory required: 1985888 Bytes
|
|---|
| 136 | Batch size: 8
|
|---|
| 137 | npass rest nbasis nshell nfuncmax
|
|---|
| 138 | 1 0 28 10 5
|
|---|
| 139 | nocc nvir nfzc nfzv
|
|---|
| 140 | 10 18 2 0
|
|---|
| 141 | Memory used for integral storage: 1748160 Bytes
|
|---|
| 142 | Size of global distributed array: 1204224 Bytes
|
|---|
| 143 | Will hold transformed integrals in memory
|
|---|
| 144 | Beginning pass 1
|
|---|
| 145 | Begin loop over shells (grt, 1.+2. q.t.)
|
|---|
| 146 | working on shell pair ( 0 0), 1.8% complete
|
|---|
| 147 | working on shell pair ( 2 2), 10.9% complete
|
|---|
| 148 | working on shell pair ( 4 0), 20.0% complete
|
|---|
| 149 | working on shell pair ( 5 0), 29.1% complete
|
|---|
| 150 | working on shell pair ( 5 5), 38.2% complete
|
|---|
| 151 | working on shell pair ( 6 4), 47.3% complete
|
|---|
| 152 | working on shell pair ( 7 2), 56.4% complete
|
|---|
| 153 | working on shell pair ( 7 7), 65.5% complete
|
|---|
| 154 | working on shell pair ( 8 4), 74.5% complete
|
|---|
| 155 | working on shell pair ( 9 0), 83.6% complete
|
|---|
| 156 | working on shell pair ( 9 5), 92.7% complete
|
|---|
| 157 | End of loop over shells
|
|---|
| 158 | Begin third q.t.
|
|---|
| 159 | End of third q.t.
|
|---|
| 160 | Begin fourth q.t.
|
|---|
| 161 | End of fourth q.t.
|
|---|
| 162 |
|
|---|
| 163 | Entered ABS A intermediates evaluator
|
|---|
| 164 | nproc = 1
|
|---|
| 165 | Memory available per node: 32000000 Bytes
|
|---|
| 166 | Static memory used per node: 1788448 Bytes
|
|---|
| 167 | Total memory used per node: 2977808 Bytes
|
|---|
| 168 | Memory required for one pass: 2977808 Bytes
|
|---|
| 169 | Minimum memory required: 1940688 Bytes
|
|---|
| 170 | Batch size: 8
|
|---|
| 171 | npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
|
|---|
| 172 | 1 0 28 10 5 46 16 5
|
|---|
| 173 | nocc nvir nfzc nfzv
|
|---|
| 174 | 10 18 2 0
|
|---|
| 175 | Using canonical orthogonalization.
|
|---|
| 176 | n(basis): 11 2 5 5 2 11 5 5
|
|---|
| 177 | Maximum orthogonalization residual = 2.2175
|
|---|
| 178 | Minimum orthogonalization residual = 0.0929352
|
|---|
| 179 | Memory used for integral storage: 1754880 Bytes
|
|---|
| 180 | Size of global distributed array: 942080 Bytes
|
|---|
| 181 | Will hold transformed integrals in memory
|
|---|
| 182 | Beginning pass 1
|
|---|
| 183 | Begin loop over shells (grt, 1.+2. q.t.)
|
|---|
| 184 | working on shell pair ( 0 0), 0.6% complete
|
|---|
| 185 | working on shell pair ( 1 0), 10.6% complete
|
|---|
| 186 | working on shell pair ( 2 0), 20.6% complete
|
|---|
| 187 | working on shell pair ( 3 0), 30.6% complete
|
|---|
| 188 | working on shell pair ( 4 0), 40.6% complete
|
|---|
| 189 | working on shell pair ( 5 0), 50.6% complete
|
|---|
| 190 | working on shell pair ( 6 0), 60.6% complete
|
|---|
| 191 | working on shell pair ( 7 0), 70.6% complete
|
|---|
| 192 | working on shell pair ( 8 0), 80.6% complete
|
|---|
| 193 | working on shell pair ( 9 0), 90.6% complete
|
|---|
| 194 | End of loop over shells
|
|---|
| 195 | Begin fourth q.t.
|
|---|
| 196 | End of fourth q.t.
|
|---|
| 197 |
|
|---|
| 198 | Basis Set completeness diagnostics:
|
|---|
| 199 | -Tr(V)/Tr(B) for alpha-alpha pairs: 0.052341
|
|---|
| 200 | -Tr(V)/Tr(B) for alpha-beta pairs: 0.103036
|
|---|
| 201 |
|
|---|
| 202 | Alpha-alpha MBPT2-R12/A pair energies:
|
|---|
| 203 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 204 | ----- ----- ------------ ------------ ------------
|
|---|
| 205 | 2 1 -0.000000015 -0.000001241 -0.000001256
|
|---|
| 206 | 3 1 -0.001636451 -0.001540881 -0.003177331
|
|---|
| 207 | 3 2 -0.001636483 -0.001541309 -0.003177792
|
|---|
| 208 | 4 1 -0.001636723 -0.001535742 -0.003172465
|
|---|
| 209 | 4 2 -0.001636740 -0.001535186 -0.003171926
|
|---|
| 210 | 4 3 -0.006824836 -0.001708952 -0.008533788
|
|---|
| 211 | 5 1 -0.001636723 -0.001535742 -0.003172465
|
|---|
| 212 | 5 2 -0.001636740 -0.001535186 -0.003171926
|
|---|
| 213 | 5 3 -0.006824836 -0.001708952 -0.008533788
|
|---|
| 214 | 5 4 -0.006825751 -0.001700787 -0.008526539
|
|---|
| 215 | 6 1 -0.001636753 -0.001534965 -0.003171718
|
|---|
| 216 | 6 2 -0.001636766 -0.001534370 -0.003171136
|
|---|
| 217 | 6 3 -0.006824955 -0.001708325 -0.008533280
|
|---|
| 218 | 6 4 -0.000000139 -0.000005183 -0.000005322
|
|---|
| 219 | 6 5 -0.006825857 -0.001700178 -0.008526035
|
|---|
| 220 | 7 1 -0.001636753 -0.001534965 -0.003171718
|
|---|
| 221 | 7 2 -0.001636766 -0.001534370 -0.003171136
|
|---|
| 222 | 7 3 -0.006824955 -0.001708325 -0.008533280
|
|---|
| 223 | 7 4 -0.006825857 -0.001700178 -0.008526035
|
|---|
| 224 | 7 5 -0.000000139 -0.000005183 -0.000005322
|
|---|
| 225 | 7 6 -0.006825937 -0.001699604 -0.008525541
|
|---|
| 226 | 8 1 -0.001637054 -0.001540334 -0.003177388
|
|---|
| 227 | 8 2 -0.001637054 -0.001540002 -0.003177056
|
|---|
| 228 | 8 3 -0.000000375 -0.000017016 -0.000017391
|
|---|
| 229 | 8 4 -0.006826840 -0.001707853 -0.008534693
|
|---|
| 230 | 8 5 -0.006826840 -0.001707853 -0.008534693
|
|---|
| 231 | 8 6 -0.006826909 -0.001707481 -0.008534390
|
|---|
| 232 | 8 7 -0.006826909 -0.001707481 -0.008534390
|
|---|
| 233 |
|
|---|
| 234 | Alpha-beta MBPT2-R12/A pair energies:
|
|---|
| 235 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 236 | ----- ----- ------------ ------------ ------------
|
|---|
| 237 | 1 1 -0.003634500 -0.002340829 -0.005975330
|
|---|
| 238 | 1 2 -0.003634512 -0.002340423 -0.005974934
|
|---|
| 239 | 1 3 -0.002357341 -0.002909663 -0.005267004
|
|---|
| 240 | 1 4 -0.002357687 -0.002906810 -0.005264497
|
|---|
| 241 | 1 5 -0.002357687 -0.002906810 -0.005264497
|
|---|
| 242 | 1 6 -0.002357721 -0.002905857 -0.005263579
|
|---|
| 243 | 1 7 -0.002357721 -0.002905857 -0.005263579
|
|---|
| 244 | 1 8 -0.002358081 -0.002908133 -0.005266214
|
|---|
| 245 | 2 1 -0.003634512 -0.002340423 -0.005974934
|
|---|
| 246 | 2 2 -0.003634523 -0.002340088 -0.005974611
|
|---|
| 247 | 2 3 -0.002357356 -0.002909186 -0.005266542
|
|---|
| 248 | 2 4 -0.002357701 -0.002906498 -0.005264199
|
|---|
| 249 | 2 5 -0.002357701 -0.002906498 -0.005264199
|
|---|
| 250 | 2 6 -0.002357736 -0.002905584 -0.005263320
|
|---|
| 251 | 2 7 -0.002357736 -0.002905584 -0.005263320
|
|---|
| 252 | 2 8 -0.002358097 -0.002907868 -0.005265965
|
|---|
| 253 | 3 1 -0.002357341 -0.002909663 -0.005267004
|
|---|
| 254 | 3 2 -0.002357356 -0.002909186 -0.005266542
|
|---|
| 255 | 3 3 -0.008087392 -0.004321179 -0.012408571
|
|---|
| 256 | 3 4 -0.004220353 -0.002498138 -0.006718491
|
|---|
| 257 | 3 5 -0.004220353 -0.002498138 -0.006718491
|
|---|
| 258 | 3 6 -0.004220410 -0.002497481 -0.006717890
|
|---|
| 259 | 3 7 -0.004220410 -0.002497481 -0.006717890
|
|---|
| 260 | 3 8 -0.008089307 -0.004319732 -0.012409039
|
|---|
| 261 | 4 1 -0.002357687 -0.002906810 -0.005264497
|
|---|
| 262 | 4 2 -0.002357701 -0.002906498 -0.005264199
|
|---|
| 263 | 4 3 -0.004220353 -0.002498138 -0.006718491
|
|---|
| 264 | 4 4 -0.008089158 -0.004309213 -0.012398371
|
|---|
| 265 | 4 5 -0.004220923 -0.002493126 -0.006714048
|
|---|
| 266 | 4 6 -0.008089249 -0.004308123 -0.012397371
|
|---|
| 267 | 4 7 -0.004220980 -0.002492446 -0.006713426
|
|---|
| 268 | 4 8 -0.004221585 -0.002497136 -0.006718721
|
|---|
| 269 | 5 1 -0.002357687 -0.002906810 -0.005264497
|
|---|
| 270 | 5 2 -0.002357701 -0.002906498 -0.005264199
|
|---|
| 271 | 5 3 -0.004220353 -0.002498138 -0.006718491
|
|---|
| 272 | 5 4 -0.004220923 -0.002493126 -0.006714048
|
|---|
| 273 | 5 5 -0.008089158 -0.004309213 -0.012398371
|
|---|
| 274 | 5 6 -0.004220980 -0.002492446 -0.006713426
|
|---|
| 275 | 5 7 -0.008089249 -0.004308123 -0.012397371
|
|---|
| 276 | 5 8 -0.004221585 -0.002497136 -0.006718721
|
|---|
| 277 | 6 1 -0.002357721 -0.002905857 -0.005263579
|
|---|
| 278 | 6 2 -0.002357736 -0.002905584 -0.005263320
|
|---|
| 279 | 6 3 -0.004220410 -0.002497481 -0.006717890
|
|---|
| 280 | 6 4 -0.008089249 -0.004308123 -0.012397371
|
|---|
| 281 | 6 5 -0.004220980 -0.002492446 -0.006713426
|
|---|
| 282 | 6 6 -0.008089340 -0.004307087 -0.012396426
|
|---|
| 283 | 6 7 -0.004221038 -0.002491821 -0.006712860
|
|---|
| 284 | 6 8 -0.004221642 -0.002496602 -0.006718244
|
|---|
| 285 | 7 1 -0.002357721 -0.002905857 -0.005263579
|
|---|
| 286 | 7 2 -0.002357736 -0.002905584 -0.005263320
|
|---|
| 287 | 7 3 -0.004220410 -0.002497481 -0.006717890
|
|---|
| 288 | 7 4 -0.004220980 -0.002492446 -0.006713426
|
|---|
| 289 | 7 5 -0.008089249 -0.004308123 -0.012397371
|
|---|
| 290 | 7 6 -0.004221038 -0.002491821 -0.006712860
|
|---|
| 291 | 7 7 -0.008089340 -0.004307087 -0.012396426
|
|---|
| 292 | 7 8 -0.004221642 -0.002496602 -0.006718244
|
|---|
| 293 | 8 1 -0.002358081 -0.002908133 -0.005266214
|
|---|
| 294 | 8 2 -0.002358097 -0.002907868 -0.005265965
|
|---|
| 295 | 8 3 -0.008089307 -0.004319732 -0.012409039
|
|---|
| 296 | 8 4 -0.004221585 -0.002497136 -0.006718721
|
|---|
| 297 | 8 5 -0.004221585 -0.002497136 -0.006718721
|
|---|
| 298 | 8 6 -0.004221642 -0.002496602 -0.006718244
|
|---|
| 299 | 8 7 -0.004221642 -0.002496602 -0.006718244
|
|---|
| 300 | 8 8 -0.008091226 -0.004318919 -0.012410145
|
|---|
| 301 |
|
|---|
| 302 | RHF energy [au]: -256.977551143728
|
|---|
| 303 | MP2 correlation energy [au]: -0.371050356368
|
|---|
| 304 | (MBPT2)-R12/ A correlation energy [au]: -0.229709861839
|
|---|
| 305 | MBPT2-R12/ A correlation energy [au]: -0.600760218206
|
|---|
| 306 | MBPT2-R12/ A energy [au]: -257.578311361934
|
|---|
| 307 |
|
|---|
| 308 | Value of the MolecularEnergy: -257.5783113619
|
|---|
| 309 |
|
|---|
| 310 | MBPT2_R12:
|
|---|
| 311 | Standard Approximation: A
|
|---|
| 312 | Spin-adapted algorithm: false
|
|---|
| 313 | How to Store Transformed Integrals: mem_posix
|
|---|
| 314 |
|
|---|
| 315 | Transformed Integrals file: mbpt_mp2r12_ne2./r12ints.dat
|
|---|
| 316 |
|
|---|
| 317 | Auxiliary Basis:
|
|---|
| 318 | GaussianBasisSet:
|
|---|
| 319 | nbasis = 46
|
|---|
| 320 | nshell = 16
|
|---|
| 321 | nprim = 34
|
|---|
| 322 | name = "aug-cc-pVDZ"
|
|---|
| 323 |
|
|---|
| 324 | MBPT2:
|
|---|
| 325 | Function Parameters:
|
|---|
| 326 | value_accuracy = 3.369651e-07 (1.000000e-06) (computed)
|
|---|
| 327 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
|
|---|
| 328 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 329 |
|
|---|
| 330 | Molecular Coordinates:
|
|---|
| 331 | IntMolecularCoor Parameters:
|
|---|
| 332 | update_bmat = no
|
|---|
| 333 | scale_bonds = 1
|
|---|
| 334 | scale_bends = 1
|
|---|
| 335 | scale_tors = 1
|
|---|
| 336 | scale_outs = 1
|
|---|
| 337 | symmetry_tolerance = 1.000000e-05
|
|---|
| 338 | simple_tolerance = 1.000000e-03
|
|---|
| 339 | coordinate_tolerance = 1.000000e-07
|
|---|
| 340 | have_fixed_values = 0
|
|---|
| 341 | max_update_steps = 100
|
|---|
| 342 | max_update_disp = 0.500000
|
|---|
| 343 | have_fixed_values = 0
|
|---|
| 344 |
|
|---|
| 345 | Molecular formula: Ne2
|
|---|
| 346 | molecule<Molecule>: (
|
|---|
| 347 | symmetry = d2h
|
|---|
| 348 | unit = "angstrom"
|
|---|
| 349 | { n atoms geometry }={
|
|---|
| 350 | 1 Ne [ 0.0000000000 0.0000000000 2.0000000000]
|
|---|
| 351 | 2 Ne [ 0.0000000000 0.0000000000 -2.0000000000]
|
|---|
| 352 | }
|
|---|
| 353 | )
|
|---|
| 354 | Atomic Masses:
|
|---|
| 355 | 19.99244 19.99244
|
|---|
| 356 |
|
|---|
| 357 | Bonds:
|
|---|
| 358 | STRE s1 4.00000 1 2 Ne-Ne
|
|---|
| 359 |
|
|---|
| 360 | SymmMolecularCoor Parameters:
|
|---|
| 361 | change_coordinates = no
|
|---|
| 362 | transform_hessian = yes
|
|---|
| 363 | max_kappa2 = 10.000000
|
|---|
| 364 |
|
|---|
| 365 | GaussianBasisSet:
|
|---|
| 366 | nbasis = 28
|
|---|
| 367 | nshell = 10
|
|---|
| 368 | nprim = 28
|
|---|
| 369 | name = "cc-pVDZ"
|
|---|
| 370 | Reference Wavefunction:
|
|---|
| 371 | Function Parameters:
|
|---|
| 372 | value_accuracy = 3.369651e-09 (1.000000e-08) (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: Ne2
|
|---|
| 378 | molecule<Molecule>: (
|
|---|
| 379 | symmetry = d2h
|
|---|
| 380 | unit = "angstrom"
|
|---|
| 381 | { n atoms geometry }={
|
|---|
| 382 | 1 Ne [ 0.0000000000 0.0000000000 2.0000000000]
|
|---|
| 383 | 2 Ne [ 0.0000000000 0.0000000000 -2.0000000000]
|
|---|
| 384 | }
|
|---|
| 385 | )
|
|---|
| 386 | Atomic Masses:
|
|---|
| 387 | 19.99244 19.99244
|
|---|
| 388 |
|
|---|
| 389 | GaussianBasisSet:
|
|---|
| 390 | nbasis = 28
|
|---|
| 391 | nshell = 10
|
|---|
| 392 | nprim = 28
|
|---|
| 393 | name = "cc-pVDZ"
|
|---|
| 394 | SCF Parameters:
|
|---|
| 395 | maxiter = 40
|
|---|
| 396 | density_reset_frequency = 10
|
|---|
| 397 | savestate_iter = 0
|
|---|
| 398 | savestate_frequency = 1
|
|---|
| 399 | level_shift = 0.000000
|
|---|
| 400 |
|
|---|
| 401 | CLSCF Parameters:
|
|---|
| 402 | charge = 0
|
|---|
| 403 | ndocc = 10
|
|---|
| 404 | docc = [ 3 0 1 1 0 3 1 1 ]
|
|---|
| 405 |
|
|---|
| 406 |
|
|---|
| 407 | The following keywords in "mbpt_mp2r12_ne2.in" were ignored:
|
|---|
| 408 | mpqc:mole:reference:guess_wavefunction:multiplicity
|
|---|
| 409 | mpqc:mole:reference:multiplicity
|
|---|
| 410 |
|
|---|
| 411 | CPU Wall
|
|---|
| 412 | mpqc: 5.54 10.82
|
|---|
| 413 | calc: 5.05 10.20
|
|---|
| 414 | mp2-r12/a energy: 5.05 10.20
|
|---|
| 415 | mp2-r12/a pair energies: 0.02 0.02
|
|---|
| 416 | r12a-abs-mem: 2.41 5.15
|
|---|
| 417 | mp2-r12/a passes: 2.35 5.09
|
|---|
| 418 | 4. q.t.: 0.03 0.03
|
|---|
| 419 | MO ints store: 0.00 0.00
|
|---|
| 420 | grt+1.qt+2.qt: 2.31 5.06
|
|---|
| 421 | mp2-r12a intermeds: 0.04 0.03
|
|---|
| 422 | MO ints contraction: 0.03 0.03
|
|---|
| 423 | MO ints retrieve: 0.00 0.00
|
|---|
| 424 | r12a-sbs-mem: 1.33 2.71
|
|---|
| 425 | mp2-r12/a passes: 1.25 2.63
|
|---|
| 426 | 3. q.t.: 0.01 0.01
|
|---|
| 427 | 4. q.t.: 0.01 0.17
|
|---|
| 428 | MO ints store: 0.00 0.00
|
|---|
| 429 | compute emp2: 0.00 0.00
|
|---|
| 430 | grt+1.qt+2.qt: 1.22 2.44
|
|---|
| 431 | mp2-r12a intermeds: 0.07 0.07
|
|---|
| 432 | MO ints contraction: 0.06 0.07
|
|---|
| 433 | MO ints retrieve: 0.00 0.00
|
|---|
| 434 | vector: 1.29 2.32
|
|---|
| 435 | density: 0.00 0.00
|
|---|
| 436 | evals: 0.00 0.00
|
|---|
| 437 | extrap: 0.00 0.00
|
|---|
| 438 | fock: 1.28 2.31
|
|---|
| 439 | accum: 0.00 0.00
|
|---|
| 440 | ao_gmat: 1.24 2.27
|
|---|
| 441 | start thread: 1.24 2.27
|
|---|
| 442 | stop thread: 0.00 0.00
|
|---|
| 443 | init pmax: 0.00 0.00
|
|---|
| 444 | local data: 0.00 0.00
|
|---|
| 445 | setup: 0.01 0.02
|
|---|
| 446 | sum: 0.00 0.00
|
|---|
| 447 | symm: 0.02 0.02
|
|---|
| 448 | input: 0.49 0.62
|
|---|
| 449 | vector: 0.38 0.43
|
|---|
| 450 | density: 0.00 0.00
|
|---|
| 451 | evals: 0.00 0.00
|
|---|
| 452 | extrap: 0.00 0.01
|
|---|
| 453 | fock: 0.36 0.42
|
|---|
| 454 | accum: 0.00 0.00
|
|---|
| 455 | ao_gmat: 0.33 0.39
|
|---|
| 456 | start thread: 0.33 0.39
|
|---|
| 457 | stop thread: 0.00 0.00
|
|---|
| 458 | init pmax: 0.00 0.00
|
|---|
| 459 | local data: 0.00 0.00
|
|---|
| 460 | setup: 0.01 0.01
|
|---|
| 461 | sum: 0.00 0.00
|
|---|
| 462 | symm: 0.02 0.02
|
|---|
| 463 |
|
|---|
| 464 | End Time: Thu Aug 7 17:02:56 2003
|
|---|
| 465 |
|
|---|
