1 argument 1 = orbitals.nw 2 3 4 5============================== echo of input deck ============================== 6## 7## Example of how to generate cube file for a range of molecular 8## orbitals using python and dplot. 9## 10 11title "Python molecular orbital dplot test" 12echo 13 14start test 15 16geometry "system" units angstroms nocenter noautoz noautosym 17 N 0.0 0.0 -0.549 18 N 0.0 0.0 0.549 19end 20 21set geometry "system" 22 23basis 24 N library 6-31G* 25end 26 27dft 28 xc pbe0 29end 30task dft energy 31 32python 33 34# plot lowest 10 orbitals, i.e, up to LUMO+2 35orbmin = 1 36orbmax = 10 37 38orbs = [i for i in range(orbmin, orbmax+1)] # note: +1 since python lists start from 0 39 40for iorb in orbs: 41 fname = "orbital_{0:005d}.cube".format(iorb) # formatting works up to 99999 orbitals 42 43 str = ''' 44 dplot 45 title "Molecular Orbital {orb}" 46 limitxyz 47 -2.0 2.0 50 48 -2.0 2.0 50 49 -4.0 4.0 100 50 orbitals view; 1; {orb} 51 spin total 52 gaussian 53 output {out} 54 end 55 '''.format(orb=iorb, out=fname) 56 input_parse (str) 57 dplot () 58end 59 60task python 61================================================================================ 62 63 64 65 66 67 68 Northwest Computational Chemistry Package (NWChem) 6.6 69 ------------------------------------------------------ 70 71 72 Environmental Molecular Sciences Laboratory 73 Pacific Northwest National Laboratory 74 Richland, WA 99352 75 76 Copyright (c) 1994-2015 77 Pacific Northwest National Laboratory 78 Battelle Memorial Institute 79 80 NWChem is an open-source computational chemistry package 81 distributed under the terms of the 82 Educational Community License (ECL) 2.0 83 A copy of the license is included with this distribution 84 in the LICENSE.TXT file 85 86 ACKNOWLEDGMENT 87 -------------- 88 89 This software and its documentation were developed at the 90 EMSL at Pacific Northwest National Laboratory, a multiprogram 91 national laboratory, operated for the U.S. Department of Energy 92 by Battelle under Contract Number DE-AC05-76RL01830. Support 93 for this work was provided by the Department of Energy Office 94 of Biological and Environmental Research, Office of Basic 95 Energy Sciences, and the Office of Advanced Scientific Computing. 96 97 98 Job information 99 --------------- 100 101 hostname = edge 102 program = /work/klopata/nwchem/nwchem-dev-local2/bin/LINUX64/nwchem 103 date = Wed Aug 17 16:53:36 2016 104 105 compiled = Wed_Aug_17_16:27:47_2016 106 source = /work/klopata/nwchem/nwchem-dev-local2 107 nwchem branch = Development 108 nwchem revision = 28241 109 ga revision = 10646 110 input = orbitals.nw 111 prefix = test. 112 data base = ./test.db 113 status = startup 114 nproc = 4 115 time left = -1s 116 117 118 119 Memory information 120 ------------------ 121 122 heap = 13107196 doubles = 100.0 Mbytes 123 stack = 13107201 doubles = 100.0 Mbytes 124 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 125 total = 52428797 doubles = 400.0 Mbytes 126 verify = yes 127 hardfail = no 128 129 130 Directory information 131 --------------------- 132 133 0 permanent = . 134 0 scratch = . 135 136 137 138 139 NWChem Input Module 140 ------------------- 141 142 143 Python molecular orbital dplot test 144 ----------------------------------- 145 146 Scaling coordinates for geometry "system" by 1.889725989 147 (inverse scale = 0.529177249) 148 149 150 151 Geometry "system" -> "" 152 ----------------------- 153 154 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 155 156 No. Tag Charge X Y Z 157 ---- ---------------- ---------- -------------- -------------- -------------- 158 1 N 7.0000 0.00000000 0.00000000 -0.54900000 159 2 N 7.0000 0.00000000 0.00000000 0.54900000 160 161 Atomic Mass 162 ----------- 163 164 N 14.003070 165 166 167 Effective nuclear repulsion energy (a.u.) 23.6153781430 168 169 Nuclear Dipole moment (a.u.) 170 ---------------------------- 171 X Y Z 172 ---------------- ---------------- ---------------- 173 0.0000000000 0.0000000000 0.0000000000 174 175 176 XYZ format geometry 177 ------------------- 178 2 179 system 180 N 0.00000000 0.00000000 -0.54900000 181 N 0.00000000 0.00000000 0.54900000 182 183 ============================================================================== 184 internuclear distances 185 ------------------------------------------------------------------------------ 186 center one | center two | atomic units | angstroms 187 ------------------------------------------------------------------------------ 188 2 N | 1 N | 2.07492 | 1.09800 189 ------------------------------------------------------------------------------ 190 number of included internuclear distances: 1 191 ============================================================================== 192 193 194 195 library name resolved from: environment 196 library file name is: </work/klopata/nwchem/nwchem-dev-local2/src/basis/libraries/> 197 198 Basis "ao basis" -> "" (cartesian) 199 ----- 200 N (Nitrogen) 201 ------------ 202 Exponent Coefficients 203 -------------- --------------------------------------------------------- 204 1 S 4.17351100E+03 0.001835 205 1 S 6.27457900E+02 0.013995 206 1 S 1.42902100E+02 0.068587 207 1 S 4.02343300E+01 0.232241 208 1 S 1.28202100E+01 0.469070 209 1 S 4.39043700E+00 0.360455 210 211 2 S 1.16263580E+01 -0.114961 212 2 S 2.71628000E+00 -0.169118 213 2 S 7.72218000E-01 1.145852 214 215 3 P 1.16263580E+01 0.067580 216 3 P 2.71628000E+00 0.323907 217 3 P 7.72218000E-01 0.740895 218 219 4 S 2.12031300E-01 1.000000 220 221 5 P 2.12031300E-01 1.000000 222 223 6 D 8.00000000E-01 1.000000 224 225 226 227 Summary of "ao basis" -> "" (cartesian) 228 ------------------------------------------------------------------------------ 229 Tag Description Shells Functions and Types 230 ---------------- ------------------------------ ------ --------------------- 231 N 6-31G* 6 15 3s2p1d 232 233 234 235 NWChem DFT Module 236 ----------------- 237 238 239 Python molecular orbital dplot test 240 241 242 243 244 Summary of "ao basis" -> "ao basis" (cartesian) 245 ------------------------------------------------------------------------------ 246 Tag Description Shells Functions and Types 247 ---------------- ------------------------------ ------ --------------------- 248 N 6-31G* 6 15 3s2p1d 249 250 251 Caching 1-el integrals 252 253 General Information 254 ------------------- 255 SCF calculation type: DFT 256 Wavefunction type: closed shell. 257 No. of atoms : 2 258 No. of electrons : 14 259 Alpha electrons : 7 260 Beta electrons : 7 261 Charge : 0 262 Spin multiplicity: 1 263 Use of symmetry is: off; symmetry adaption is: off 264 Maximum number of iterations: 30 265 AO basis - number of functions: 30 266 number of shells: 12 267 Convergence on energy requested: 1.00D-06 268 Convergence on density requested: 1.00D-05 269 Convergence on gradient requested: 5.00D-04 270 271 XC Information 272 -------------- 273 PBE0 Method XC Functional 274 Hartree-Fock (Exact) Exchange 0.250 275 PerdewBurkeErnzerhof Exchange Functional 0.750 276 Perdew 1991 LDA Correlation Functional 1.000 local 277 PerdewBurkeErnz. Correlation Functional 1.000 non-local 278 279 Grid Information 280 ---------------- 281 Grid used for XC integration: medium 282 Radial quadrature: Mura-Knowles 283 Angular quadrature: Lebedev. 284 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 285 --- ---------- --------- --------- --------- 286 N 0.65 49 5.0 434 287 Grid pruning is: on 288 Number of quadrature shells: 98 289 Spatial weights used: Erf1 290 291 Convergence Information 292 ----------------------- 293 Convergence aids based upon iterative change in 294 total energy or number of iterations. 295 Levelshifting, if invoked, occurs when the 296 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 297 DIIS, if invoked, will attempt to extrapolate 298 using up to (NFOCK): 10 stored Fock matrices. 299 300 Damping( 0%) Levelshifting(0.5) DIIS 301 --------------- ------------------- --------------- 302 dE on: start ASAP start 303 dE off: 2 iters 30 iters 30 iters 304 305 306 Screening Tolerance Information 307 ------------------------------- 308 Density screening/tol_rho: 1.00D-10 309 AO Gaussian exp screening on grid/accAOfunc: 14 310 CD Gaussian exp screening on grid/accCDfunc: 20 311 XC Gaussian exp screening on grid/accXCfunc: 20 312 Schwarz screening/accCoul: 1.00D-08 313 314 315 Superposition of Atomic Density Guess 316 ------------------------------------- 317 318 Sum of atomic energies: -108.58747649 319 320 Non-variational initial energy 321 ------------------------------ 322 323 Total energy = -109.093910 324 1-e energy = -193.880762 325 2-e energy = 61.171474 326 HOMO = -0.423369 327 LUMO = 0.030424 328 329 Time after variat. SCF: 0.0 330 Time prior to 1st pass: 0.0 331 332 #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% 333 334 335 Integral file = ./test.aoints.0 336 Record size in doubles = 65536 No. of integs per rec = 43688 337 Max. records in memory = 2 Max. records in file = 806327 338 No. of bits per label = 8 No. of bits per value = 64 339 340 341File balance: exchanges= 0 moved= 0 time= 0.0 342 343 344 Grid_pts file = ./test.gridpts.0 345 Record size in doubles = 12289 No. of grid_pts per rec = 3070 346 Max. records in memory = 5 Max. recs in file = 4300064 347 348 349 Memory utilization after 1st SCF pass: 350 Heap Space remaining (MW): 12.91 12912900 351 Stack Space remaining (MW): 13.11 13106916 352 353 convergence iter energy DeltaE RMS-Dens Diis-err time 354 ---------------- ----- ----------------- --------- --------- --------- ------ 355 d= 0,ls=0.0,diis 1 -109.3844884468 -1.33D+02 1.14D-02 1.81D-01 0.1 356 d= 0,ls=0.0,diis 2 -109.3968911531 -1.24D-02 4.64D-03 2.96D-02 0.1 357 d= 0,ls=0.0,diis 3 -109.4000916002 -3.20D-03 8.15D-04 1.26D-03 0.1 358 d= 0,ls=0.0,diis 4 -109.4002390429 -1.47D-04 2.02D-05 3.48D-07 0.1 359 Resetting Diis 360 d= 0,ls=0.0,diis 5 -109.4002390879 -4.49D-08 1.82D-06 6.71D-09 0.2 361 362 363 Total DFT energy = -109.400239087885 364 One electron energy = -194.427198856299 365 Coulomb energy = 74.969753249828 366 Exchange-Corr. energy = -13.558171624388 367 Nuclear repulsion energy = 23.615378142974 368 369 Numeric. integr. density = 14.000000572806 370 371 Total iterative time = 0.1s 372 373 374 375 DFT Final Molecular Orbital Analysis 376 ------------------------------------ 377 378 Vector 1 Occ=2.000000D+00 E=-1.450538D+01 379 MO Center= -3.3D-18, 1.2D-17, -2.0D-09, r^2= 3.2D-01 380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 381 ----- ------------ --------------- ----- ------------ --------------- 382 1 0.702136 1 N s 16 0.702136 2 N s 383 384 Vector 2 Occ=2.000000D+00 E=-1.450351D+01 385 MO Center= -4.7D-17, -3.4D-18, 2.0D-09, r^2= 3.2D-01 386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 387 ----- ------------ --------------- ----- ------------ --------------- 388 1 0.702369 1 N s 16 -0.702369 2 N s 389 390 Vector 3 Occ=2.000000D+00 E=-1.154505D+00 391 MO Center= -1.9D-16, 1.3D-16, -3.1D-12, r^2= 4.4D-01 392 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 393 ----- ------------ --------------- ----- ------------ --------------- 394 2 0.337844 1 N s 17 0.337844 2 N s 395 5 0.227839 1 N pz 20 -0.227839 2 N pz 396 6 0.186482 1 N s 21 0.186482 2 N s 397 1 -0.160224 1 N s 16 -0.160224 2 N s 398 9 0.033472 1 N pz 24 -0.033472 2 N pz 399 400 Vector 4 Occ=2.000000D+00 E=-5.683079D-01 401 MO Center= 1.7D-16, 2.0D-17, -2.4D-11, r^2= 1.3D+00 402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 403 ----- ------------ --------------- ----- ------------ --------------- 404 6 0.530252 1 N s 21 -0.530252 2 N s 405 2 0.334358 1 N s 17 -0.334358 2 N s 406 5 -0.212644 1 N pz 20 -0.212644 2 N pz 407 1 -0.150973 1 N s 16 0.150973 2 N s 408 9 -0.061620 1 N pz 24 -0.061620 2 N pz 409 410 Vector 5 Occ=2.000000D+00 E=-4.775208D-01 411 MO Center= 3.6D-16, 6.1D-16, -5.0D-12, r^2= 8.8D-01 412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 413 ----- ------------ --------------- ----- ------------ --------------- 414 4 0.333809 1 N py 19 0.333809 2 N py 415 3 0.304525 1 N px 18 0.304525 2 N px 416 8 0.172984 1 N py 23 0.172984 2 N py 417 7 0.157809 1 N px 22 0.157809 2 N px 418 14 0.052120 1 N dyz 29 -0.052120 2 N dyz 419 420 Vector 6 Occ=2.000000D+00 E=-4.775208D-01 421 MO Center= 3.9D-16, -3.2D-16, -5.0D-12, r^2= 8.8D-01 422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 423 ----- ------------ --------------- ----- ------------ --------------- 424 3 0.333809 1 N px 18 0.333809 2 N px 425 4 -0.304525 1 N py 19 -0.304525 2 N py 426 7 0.172984 1 N px 22 0.172984 2 N px 427 8 -0.157809 1 N py 23 -0.157809 2 N py 428 12 0.052120 1 N dxz 27 -0.052120 2 N dxz 429 430 Vector 7 Occ=2.000000D+00 E=-4.385453D-01 431 MO Center= -8.1D-16, -1.6D-16, 2.5D-11, r^2= 1.3D+00 432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 433 ----- ------------ --------------- ----- ------------ --------------- 434 5 0.458264 1 N pz 20 -0.458264 2 N pz 435 6 -0.338115 1 N s 21 -0.338115 2 N s 436 9 0.197563 1 N pz 24 -0.197563 2 N pz 437 2 -0.104788 1 N s 17 -0.104788 2 N s 438 1 0.057830 1 N s 16 0.057830 2 N s 439 440 Vector 8 Occ=0.000000D+00 E=-8.694365D-03 441 MO Center= 8.1D-17, -1.2D-17, 4.8D-12, r^2= 1.3D+00 442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 443 ----- ------------ --------------- ----- ------------ --------------- 444 8 0.556764 1 N py 23 -0.556764 2 N py 445 4 0.485475 1 N py 19 -0.485475 2 N py 446 7 0.134152 1 N px 22 -0.134152 2 N px 447 3 0.116975 1 N px 18 -0.116975 2 N px 448 449 Vector 9 Occ=0.000000D+00 E=-8.694365D-03 450 MO Center= -1.6D-16, 1.6D-16, 4.8D-12, r^2= 1.3D+00 451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 452 ----- ------------ --------------- ----- ------------ --------------- 453 7 0.556764 1 N px 22 -0.556764 2 N px 454 3 0.485475 1 N px 18 -0.485475 2 N px 455 8 -0.134152 1 N py 23 0.134152 2 N py 456 4 -0.116975 1 N py 19 0.116975 2 N py 457 458 Vector 10 Occ=0.000000D+00 E= 4.320028D-01 459 MO Center= 2.2D-16, 4.7D-17, -9.3D-12, r^2= 3.1D+00 460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 461 ----- ------------ --------------- ----- ------------ --------------- 462 6 3.938632 1 N s 21 -3.938632 2 N s 463 9 2.617448 1 N pz 24 2.617448 2 N pz 464 2 0.241882 1 N s 17 -0.241882 2 N s 465 5 0.113570 1 N pz 20 0.113570 2 N pz 466 1 -0.098226 1 N s 16 0.098226 2 N s 467 468 Vector 11 Occ=0.000000D+00 E= 6.044618D-01 469 MO Center= -5.9D-15, 2.2D-17, -3.5D-12, r^2= 1.9D+00 470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 471 ----- ------------ --------------- ----- ------------ --------------- 472 9 0.875028 1 N pz 24 -0.875028 2 N pz 473 2 -0.493230 1 N s 17 -0.493230 2 N s 474 6 0.357398 1 N s 21 0.357398 2 N s 475 5 -0.342438 1 N pz 20 0.342438 2 N pz 476 15 -0.162729 1 N dzz 30 -0.162729 2 N dzz 477 478 Vector 12 Occ=0.000000D+00 E= 6.274167D-01 479 MO Center= 4.8D-15, -1.3D-14, -1.7D-11, r^2= 1.8D+00 480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 481 ----- ------------ --------------- ----- ------------ --------------- 482 4 0.592223 1 N py 19 0.592223 2 N py 483 8 -0.588963 1 N py 23 -0.588963 2 N py 484 3 -0.214966 1 N px 18 -0.214966 2 N px 485 7 0.213783 1 N px 22 0.213783 2 N px 486 14 0.141441 1 N dyz 29 -0.141441 2 N dyz 487 488 Vector 13 Occ=0.000000D+00 E= 6.274167D-01 489 MO Center= 3.7D-15, 1.4D-15, -1.7D-11, r^2= 1.8D+00 490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 491 ----- ------------ --------------- ----- ------------ --------------- 492 3 0.592223 1 N px 18 0.592223 2 N px 493 7 -0.588963 1 N px 22 -0.588963 2 N px 494 4 0.214966 1 N py 19 0.214966 2 N py 495 8 -0.213783 1 N py 23 -0.213783 2 N py 496 12 0.141441 1 N dxz 27 -0.141441 2 N dxz 497 498 Vector 14 Occ=0.000000D+00 E= 6.598215D-01 499 MO Center= -2.4D-15, 1.2D-14, 3.5D-12, r^2= 2.4D+00 500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 501 ----- ------------ --------------- ----- ------------ --------------- 502 6 1.023382 1 N s 21 1.023382 2 N s 503 2 -0.707618 1 N s 17 -0.707618 2 N s 504 9 -0.424279 1 N pz 24 0.424279 2 N pz 505 5 0.394165 1 N pz 20 -0.394165 2 N pz 506 15 -0.167799 1 N dzz 30 -0.167799 2 N dzz 507 508 Vector 15 Occ=0.000000D+00 E= 7.783612D-01 509 MO Center= 4.7D-16, 2.4D-15, 1.6D-11, r^2= 2.2D+00 510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 511 ----- ------------ --------------- ----- ------------ --------------- 512 8 1.197073 1 N py 23 -1.197073 2 N py 513 4 -0.677196 1 N py 19 0.677196 2 N py 514 7 0.228775 1 N px 22 -0.228775 2 N px 515 3 -0.129420 1 N px 18 0.129420 2 N px 516 14 0.085081 1 N dyz 29 0.085081 2 N dyz 517 518 Vector 16 Occ=0.000000D+00 E= 7.783612D-01 519 MO Center= -7.3D-17, 5.5D-17, 1.6D-11, r^2= 2.2D+00 520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 521 ----- ------------ --------------- ----- ------------ --------------- 522 7 1.197073 1 N px 22 -1.197073 2 N px 523 3 -0.677196 1 N px 18 0.677196 2 N px 524 8 -0.228775 1 N py 23 0.228775 2 N py 525 4 0.129420 1 N py 19 -0.129420 2 N py 526 12 0.085081 1 N dxz 27 0.085081 2 N dxz 527 528 Vector 17 Occ=0.000000D+00 E= 8.193146D-01 529 MO Center= -9.0D-16, -2.4D-15, 1.1D-11, r^2= 1.4D+00 530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 531 ----- ------------ --------------- ----- ------------ --------------- 532 6 1.414450 1 N s 21 -1.414450 2 N s 533 5 0.714157 1 N pz 20 0.714157 2 N pz 534 15 -0.327139 1 N dzz 30 0.327139 2 N dzz 535 2 -0.269617 1 N s 17 0.269617 2 N s 536 1 -0.067568 1 N s 16 0.067568 2 N s 537 538 Vector 18 Occ=0.000000D+00 E= 1.265980D+00 539 MO Center= 3.4D-16, 2.2D-17, 1.9D-13, r^2= 2.0D+00 540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 541 ----- ------------ --------------- ----- ------------ --------------- 542 6 7.005422 1 N s 21 -7.005422 2 N s 543 9 3.167007 1 N pz 24 3.167007 2 N pz 544 2 -1.267710 1 N s 17 1.267710 2 N s 545 5 -0.289327 1 N pz 20 -0.289327 2 N pz 546 10 -0.236607 1 N dxx 13 -0.236607 1 N dyy 547 548 Vector 19 Occ=0.000000D+00 E= 1.452735D+00 549 MO Center= -4.1D-16, 7.4D-19, -4.7D-12, r^2= 8.7D-01 550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 551 ----- ------------ --------------- ----- ------------ --------------- 552 11 1.128097 1 N dxy 26 1.128097 2 N dxy 553 554 Vector 20 Occ=0.000000D+00 E= 1.452735D+00 555 MO Center= -2.4D-16, -1.7D-16, -4.7D-12, r^2= 8.7D-01 556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 557 ----- ------------ --------------- ----- ------------ --------------- 558 10 0.564048 1 N dxx 13 -0.564048 1 N dyy 559 25 0.564048 2 N dxx 28 -0.564048 2 N dyy 560 561 Vector 21 Occ=0.000000D+00 E= 1.563690D+00 562 MO Center= 2.5D-16, -8.6D-18, -1.4D-12, r^2= 9.1D-01 563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 564 ----- ------------ --------------- ----- ------------ --------------- 565 12 0.961552 1 N dxz 27 -0.961552 2 N dxz 566 14 -0.387767 1 N dyz 29 0.387767 2 N dyz 567 3 -0.251444 1 N px 18 -0.251444 2 N px 568 4 0.101400 1 N py 19 0.101400 2 N py 569 7 0.055858 1 N px 22 0.055858 2 N px 570 571 Vector 22 Occ=0.000000D+00 E= 1.563690D+00 572 MO Center= 2.0D-16, 4.7D-16, -1.4D-12, r^2= 9.1D-01 573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 574 ----- ------------ --------------- ----- ------------ --------------- 575 14 0.961552 1 N dyz 29 -0.961552 2 N dyz 576 12 0.387767 1 N dxz 27 -0.387767 2 N dxz 577 4 -0.251444 1 N py 19 -0.251444 2 N py 578 3 -0.101400 1 N px 18 -0.101400 2 N px 579 8 0.055858 1 N py 23 0.055858 2 N py 580 581 Vector 23 Occ=0.000000D+00 E= 1.952629D+00 582 MO Center= -2.9D-16, 8.1D-17, 4.7D-12, r^2= 9.8D-01 583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 584 ----- ------------ --------------- ----- ------------ --------------- 585 11 1.351423 1 N dxy 26 -1.351423 2 N dxy 586 587 Vector 24 Occ=0.000000D+00 E= 1.952629D+00 588 MO Center= -1.5D-16, -2.1D-16, 4.7D-12, r^2= 9.8D-01 589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 590 ----- ------------ --------------- ----- ------------ --------------- 591 10 0.675712 1 N dxx 13 -0.675712 1 N dyy 592 25 -0.675712 2 N dxx 28 0.675712 2 N dyy 593 594 Vector 25 Occ=0.000000D+00 E= 2.426407D+00 595 MO Center= 2.1D-16, 1.5D-16, 1.1D-12, r^2= 1.2D+00 596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 597 ----- ------------ --------------- ----- ------------ --------------- 598 10 0.670019 1 N dxx 13 0.670019 1 N dyy 599 25 0.670019 2 N dxx 28 0.670019 2 N dyy 600 9 -0.572634 1 N pz 24 0.572634 2 N pz 601 15 -0.563351 1 N dzz 30 -0.563351 2 N dzz 602 6 -0.531450 1 N s 21 -0.531450 2 N s 603 604 Vector 26 Occ=0.000000D+00 E= 2.614245D+00 605 MO Center= -1.9D-15, -3.0D-16, 2.1D-12, r^2= 1.2D+00 606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 607 ----- ------------ --------------- ----- ------------ --------------- 608 12 1.905822 1 N dxz 27 1.905822 2 N dxz 609 7 0.481626 1 N px 22 -0.481626 2 N px 610 14 0.324207 1 N dyz 29 0.324207 2 N dyz 611 3 0.243006 1 N px 18 -0.243006 2 N px 612 8 0.081931 1 N py 23 -0.081931 2 N py 613 614 Vector 27 Occ=0.000000D+00 E= 2.614245D+00 615 MO Center= 1.7D-16, -5.6D-16, 2.1D-12, r^2= 1.2D+00 616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 617 ----- ------------ --------------- ----- ------------ --------------- 618 14 1.905822 1 N dyz 29 1.905822 2 N dyz 619 8 0.481626 1 N py 23 -0.481626 2 N py 620 12 -0.324207 1 N dxz 27 -0.324207 2 N dxz 621 4 0.243006 1 N py 19 -0.243006 2 N py 622 7 -0.081931 1 N px 22 0.081931 2 N px 623 624 Vector 28 Occ=0.000000D+00 E= 2.860296D+00 625 MO Center= 7.0D-16, 7.7D-16, -1.0D-11, r^2= 1.3D+00 626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 627 ----- ------------ --------------- ----- ------------ --------------- 628 6 3.250802 1 N s 21 -3.250802 2 N s 629 9 1.724442 1 N pz 24 1.724442 2 N pz 630 15 1.338855 1 N dzz 30 -1.338855 2 N dzz 631 5 1.114409 1 N pz 20 1.114409 2 N pz 632 10 -0.503902 1 N dxx 13 -0.503902 1 N dyy 633 634 Vector 29 Occ=0.000000D+00 E= 3.318351D+00 635 MO Center= -1.3D-16, -2.2D-16, 8.4D-12, r^2= 1.1D+00 636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 637 ----- ------------ --------------- ----- ------------ --------------- 638 2 1.284716 1 N s 17 1.284716 2 N s 639 15 -1.101501 1 N dzz 30 -1.101501 2 N dzz 640 6 0.814016 1 N s 21 0.814016 2 N s 641 10 -0.792886 1 N dxx 13 -0.792886 1 N dyy 642 25 -0.792886 2 N dxx 28 -0.792886 2 N dyy 643 644 Vector 30 Occ=0.000000D+00 E= 3.626311D+00 645 MO Center= 1.1D-15, -4.1D-16, 5.1D-13, r^2= 1.3D+00 646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 647 ----- ------------ --------------- ----- ------------ --------------- 648 6 4.003822 1 N s 21 -4.003822 2 N s 649 9 1.253310 1 N pz 24 1.253310 2 N pz 650 15 -1.201103 1 N dzz 30 1.201103 2 N dzz 651 10 -1.080035 1 N dxx 13 -1.080035 1 N dyy 652 25 1.080035 2 N dxx 28 1.080035 2 N dyy 653 654 655 center of mass 656 -------------- 657 x = 0.00000000 y = 0.00000000 z = 0.00000000 658 659 moments of inertia (a.u.) 660 ------------------ 661 30.143634550169 0.000000000000 0.000000000000 662 0.000000000000 30.143634550169 0.000000000000 663 0.000000000000 0.000000000000 0.000000000000 664 665 Multipole analysis of the density 666 --------------------------------- 667 668 L x y z total alpha beta nuclear 669 - - - - ----- ----- ---- ------- 670 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 671 672 1 1 0 0 0.000000 0.000000 0.000000 0.000000 673 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 674 1 0 0 1 0.000000 0.000000 0.000000 0.000000 675 676 2 2 0 0 -7.466498 -3.733249 -3.733249 0.000000 677 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 678 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 679 2 0 2 0 -7.466498 -3.733249 -3.733249 0.000000 680 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 681 2 0 0 2 -8.608677 -11.838595 -11.838595 15.068513 682 683 684 Parallel integral file used 4 records with 0 large values 685 686 687 Task times cpu: 0.1s wall: 0.2s 688 689 690 NWChem Input Module 691 ------------------- 692 693 694 695 NWChem Python program 696 --------------------- 697 698 699# plot lowest 10 orbitals, i.e, up to LUMO+2 700orbmin = 1 701orbmax = 10 702 703orbs = [i for i in range(orbmin, orbmax+1)] # note: +1 since python lists start from 0 704 705for iorb in orbs: 706 fname = "orbital_{0:005d}.cube".format(iorb) # formatting works up to 99999 orbitals 707 708 str = ''' 709 dplot 710 title "Molecular Orbital {orb}" 711 limitxyz 712 -2.0 2.0 50 713 -2.0 2.0 50 714 -4.0 4.0 100 715 orbitals view; 1; {orb} 716 spin total 717 gaussian 718 output {out} 719 end 720 '''.format(orb=iorb, out=fname) 721 input_parse (str) 722 dplot () 723 724 725 726 NWChem Input Module 727 ------------------- 728 729 730 File vec is ./test.movecs 731 732 Limits (a.u.) specified for the density plot: 733 --------------------------------------------- 734 735 From To # of spacings 736X -3.77945 3.77945 50 737Y -3.77945 3.77945 50 738Z -7.55891 7.55891 100 739 740 Total number of grid points = 262701 741 742 1-st set of MOs : ./test.movecs 743 Output is written to : orbital_00001.cube 744 Type of picture : ORBITAL VIEW 745 Format used : Gaussian9x Cube 746 Spin : ALPHA 747 The orbital 1 is plotted 748 max element 6.0317437628113488 749 750 751 NWChem Input Module 752 ------------------- 753 754 755 File vec is ./test.movecs 756 757 Limits (a.u.) specified for the density plot: 758 --------------------------------------------- 759 760 From To # of spacings 761X -3.77945 3.77945 50 762Y -3.77945 3.77945 50 763Z -7.55891 7.55891 100 764 765 Total number of grid points = 262701 766 767 1-st set of MOs : ./test.movecs 768 Output is written to : orbital_00002.cube 769 Type of picture : ORBITAL VIEW 770 Format used : Gaussian9x Cube 771 Spin : ALPHA 772 The orbital 2 is plotted 773 max element 6.0335863709809923 774 775 776 NWChem Input Module 777 ------------------- 778 779 780 File vec is ./test.movecs 781 782 Limits (a.u.) specified for the density plot: 783 --------------------------------------------- 784 785 From To # of spacings 786X -3.77945 3.77945 50 787Y -3.77945 3.77945 50 788Z -7.55891 7.55891 100 789 790 Total number of grid points = 262701 791 792 1-st set of MOs : ./test.movecs 793 Output is written to : orbital_00003.cube 794 Type of picture : ORBITAL VIEW 795 Format used : Gaussian9x Cube 796 Spin : ALPHA 797 The orbital 3 is plotted 798 max element 1.3433717329403378 799 800 801 NWChem Input Module 802 ------------------- 803 804 805 File vec is ./test.movecs 806 807 Limits (a.u.) specified for the density plot: 808 --------------------------------------------- 809 810 From To # of spacings 811X -3.77945 3.77945 50 812Y -3.77945 3.77945 50 813Z -7.55891 7.55891 100 814 815 Total number of grid points = 262701 816 817 1-st set of MOs : ./test.movecs 818 Output is written to : orbital_00004.cube 819 Type of picture : ORBITAL VIEW 820 Format used : Gaussian9x Cube 821 Spin : ALPHA 822 The orbital 4 is plotted 823 max element 1.2195328662850116 824 825 826 NWChem Input Module 827 ------------------- 828 829 830 File vec is ./test.movecs 831 832 Limits (a.u.) specified for the density plot: 833 --------------------------------------------- 834 835 From To # of spacings 836X -3.77945 3.77945 50 837Y -3.77945 3.77945 50 838Z -7.55891 7.55891 100 839 840 Total number of grid points = 262701 841 842 1-st set of MOs : ./test.movecs 843 Output is written to : orbital_00005.cube 844 Type of picture : ORBITAL VIEW 845 Format used : Gaussian9x Cube 846 Spin : ALPHA 847 The orbital 5 is plotted 848 max element 0.39738698217146201 849 850 851 NWChem Input Module 852 ------------------- 853 854 855 File vec is ./test.movecs 856 857 Limits (a.u.) specified for the density plot: 858 --------------------------------------------- 859 860 From To # of spacings 861X -3.77945 3.77945 50 862Y -3.77945 3.77945 50 863Z -7.55891 7.55891 100 864 865 Total number of grid points = 262701 866 867 1-st set of MOs : ./test.movecs 868 Output is written to : orbital_00006.cube 869 Type of picture : ORBITAL VIEW 870 Format used : Gaussian9x Cube 871 Spin : ALPHA 872 The orbital 6 is plotted 873 max element 0.39738698217146062 874 875 876 NWChem Input Module 877 ------------------- 878 879 880 File vec is ./test.movecs 881 882 Limits (a.u.) specified for the density plot: 883 --------------------------------------------- 884 885 From To # of spacings 886X -3.77945 3.77945 50 887Y -3.77945 3.77945 50 888Z -7.55891 7.55891 100 889 890 Total number of grid points = 262701 891 892 1-st set of MOs : ./test.movecs 893 Output is written to : orbital_00007.cube 894 Type of picture : ORBITAL VIEW 895 Format used : Gaussian9x Cube 896 Spin : ALPHA 897 The orbital 7 is plotted 898 max element 0.44984875660666634 899 900 901 NWChem Input Module 902 ------------------- 903 904 905 File vec is ./test.movecs 906 907 Limits (a.u.) specified for the density plot: 908 --------------------------------------------- 909 910 From To # of spacings 911X -3.77945 3.77945 50 912Y -3.77945 3.77945 50 913Z -7.55891 7.55891 100 914 915 Total number of grid points = 262701 916 917 1-st set of MOs : ./test.movecs 918 Output is written to : orbital_00008.cube 919 Type of picture : ORBITAL VIEW 920 Format used : Gaussian9x Cube 921 Spin : ALPHA 922 The orbital 8 is plotted 923 max element 0.42040189259866689 924 925 926 NWChem Input Module 927 ------------------- 928 929 930 File vec is ./test.movecs 931 932 Limits (a.u.) specified for the density plot: 933 --------------------------------------------- 934 935 From To # of spacings 936X -3.77945 3.77945 50 937Y -3.77945 3.77945 50 938Z -7.55891 7.55891 100 939 940 Total number of grid points = 262701 941 942 1-st set of MOs : ./test.movecs 943 Output is written to : orbital_00009.cube 944 Type of picture : ORBITAL VIEW 945 Format used : Gaussian9x Cube 946 Spin : ALPHA 947 The orbital 9 is plotted 948 max element 0.42040189259866745 949 950 951 NWChem Input Module 952 ------------------- 953 954 955 File vec is ./test.movecs 956 957 Limits (a.u.) specified for the density plot: 958 --------------------------------------------- 959 960 From To # of spacings 961X -3.77945 3.77945 50 962Y -3.77945 3.77945 50 963Z -7.55891 7.55891 100 964 965 Total number of grid points = 262701 966 967 1-st set of MOs : ./test.movecs 968 Output is written to : orbital_00010.cube 969 Type of picture : ORBITAL VIEW 970 Format used : Gaussian9x Cube 971 Spin : ALPHA 972 The orbital 10 is plotted 973 max element 0.81904606938723534 974 975 Task times cpu: 2.2s wall: 2.2s 976 977 978 NWChem Input Module 979 ------------------- 980 981 982 Summary of allocated global arrays 983----------------------------------- 984 No active global arrays 985 986 987 988 GA Statistics for process 0 989 ------------------------------ 990 991 create destroy get put acc scatter gather read&inc 992calls: 120 120 7101 645 255 0 0 741 993number of processes/call 1.97e+00 1.58e+00 1.55e+00 0.00e+00 0.00e+00 994bytes total: 3.15e+06 3.53e+05 7.88e+05 0.00e+00 0.00e+00 5.93e+03 995bytes remote: 1.77e+06 1.71e+05 4.76e+05 0.00e+00 0.00e+00 0.00e+00 996Max memory consumed for GA by this process: 65280 bytes 997 998MA_summarize_allocated_blocks: starting scan ... 999MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 1000MA usage statistics: 1001 1002 allocation statistics: 1003 heap stack 1004 ---- ----- 1005 current number of blocks 0 0 1006 maximum number of blocks 21 51 1007 current total bytes 0 0 1008 maximum total bytes 1553896 22510888 1009 maximum total K-bytes 1554 22511 1010 maximum total M-bytes 2 23 1011 1012 1013 CITATION 1014 -------- 1015 Please cite the following reference when publishing 1016 results obtained with NWChem: 1017 1018 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 1019 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 1020 E. Apra, T.L. Windus, W.A. de Jong 1021 "NWChem: a comprehensive and scalable open-source 1022 solution for large scale molecular simulations" 1023 Comput. Phys. Commun. 181, 1477 (2010) 1024 doi:10.1016/j.cpc.2010.04.018 1025 1026 AUTHORS 1027 ------- 1028 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 1029 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 1030 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 1031 S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, 1032 V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, 1033 A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, 1034 J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, 1035 J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, 1036 V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 1037 L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, 1038 L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, 1039 K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, 1040 J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, 1041 M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, 1042 J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 1043 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 1044 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 1045 A. T. Wong, Z. Zhang. 1046 1047 Total times cpu: 2.4s wall: 3.4s 1048