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update [ci skip]
This commit is contained in:
edoapra
parent
a87b9b92f8
commit
c65bd50f23
1 changed files with 427 additions and 288 deletions
|
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@ -1,4 +1,5 @@
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|||
argument 1 = hi_zora_sf.nw
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argument 1 = /Users/edo/nwchem/nwchem/QA/tests/hi_zora_sf/hi_zora_sf.nw
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NWChem w/ OpenMP: maximum threads = 1
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@ -38,15 +39,15 @@ task dft
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Northwest Computational Chemistry Package (NWChem) 6.0
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------------------------------------------------------
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Northwest Computational Chemistry Package (NWChem) 7.0.1
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--------------------------------------------------------
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Richland, WA 99352
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Copyright (c) 1994-2010
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Copyright (c) 1994-2022
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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@ -71,29 +72,32 @@ task dft
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Job information
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---------------
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hostname = arcen
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program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
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date = Tue Oct 26 19:53:45 2010
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hostname = WE40672
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program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
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date = Sat Oct 22 18:01:17 2022
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compiled = Tue_Oct_26_14:47:56_2010
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source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
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nwchem branch = Development
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input = hi_zora_sf.nw
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prefix = hi_zora_sf.
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data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/hi_zora_sf.db
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status = startup
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nproc = 4
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time left = -1s
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compiled = Sat_Oct_22_17:54:05_2022
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source = /Users/edo/nwchem/nwchem
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nwchem branch = 7.0.0
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nwchem revision = nwchem_on_git-4191-g39d87d64de
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ga revision = 5.8.0
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use scalapack = T
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input = /Users/edo/nwchem/nwchem/QA/tests/hi_zora_sf/hi_zora_sf.nw
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prefix = hi_zora_sf.
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data base = ./hi_zora_sf.db
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status = startup
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nproc = 3
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time left = -1s
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Memory information
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------------------
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heap = 16384001 doubles = 125.0 Mbytes
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stack = 16384001 doubles = 125.0 Mbytes
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global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack)
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total = 65536002 doubles = 500.0 Mbytes
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heap = 26214396 doubles = 200.0 Mbytes
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stack = 26214401 doubles = 200.0 Mbytes
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global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
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total = 104857597 doubles = 800.0 Mbytes
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verify = yes
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hardfail = no
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@ -101,8 +105,8 @@ task dft
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Directory information
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---------------------
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0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
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0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
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0 permanent = .
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0 scratch = .
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@ -176,9 +180,6 @@ task dft
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library name resolved from: .nwchemrc
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library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
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Summary of "ao basis" -> "" (spherical)
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@ -275,6 +276,25 @@ task dft
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I DZVP (DFT Orbital) 14 36 6s5p3d
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Summary of "ao basis" -> "ao basis" (spherical)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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H DZVP (DFT Orbital) 2 2 2s
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I DZVP (DFT Orbital) 14 36 6s5p3d
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Symmetry analysis of basis
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--------------------------
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a1 16
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a2 0
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b1 3
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b2 3
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e 16
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Caching 1-el integrals
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IANGQUAD = 0
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IANGQUAD must be in the range: 1- 29 ; resetting.
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@ -290,12 +310,12 @@ task dft
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Charge : 0
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Spin multiplicity: 1
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Use of symmetry is: on ; symmetry adaption is: on
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Maximum number of iterations: 30
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Maximum number of iterations: 50
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AO basis - number of functions: 38
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number of shells: 16
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Convergence on energy requested: 1.00D-06
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Convergence on density requested: 1.00D-05
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Convergence on gradient requested: 5.00D-04
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Convergence on energy requested: 1.00D-06
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Convergence on density requested: 1.00D-05
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Convergence on gradient requested: 5.00D-04
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XC Information
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--------------
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@ -324,48 +344,61 @@ task dft
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Convergence aids based upon iterative change in
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||||
total energy or number of iterations.
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Levelshifting, if invoked, occurs when the
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HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
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HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
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DIIS, if invoked, will attempt to extrapolate
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using up to (NFOCK): 10 stored Fock matrices.
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|
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Damping( 0%) Levelshifting(0.5) DIIS
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--------------- ------------------- ---------------
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dE on: start ASAP start
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dE off: 2 iters 30 iters 30 iters
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dE off: 2 iters 50 iters 50 iters
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Screening Tolerance Information
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-------------------------------
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Density screening/tol_rho: 1.00D-30
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Density screening/tol_rho: 1.00D-30
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AO Gaussian exp screening on grid/accAOfunc: 14
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CD Gaussian exp screening on grid/accCDfunc: 20
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XC Gaussian exp screening on grid/accXCfunc: 20
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Schwarz screening/accCoul: 1.00D-08
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Schwarz screening/accCoul: 1.00D-08
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== Performing ZORA calculations ==
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Read atomic ZORA corrections from /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/hi_zora_sf.zora_sf
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dft_zora_read: failed to open/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/hi_zora_sf.zora_sf
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dft: using ZORA
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Superposition of Atomic Density Guess
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-------------------------------------
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Sum of atomic energies: -6917.62689802
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Performing ZORA calculations
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----------------------------
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Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/hi_zora_sf.gridpts.0
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Read atomic ZORA corrections from ./hi_zora_sf.zora_sf
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dft_zora_read: failed to open./hi_zora_sf.zora_sf
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Generating atomic ZORA corrections
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----------------------------------
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In dft_scf:: zora:Knucl= F
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Grid_pts file = ./hi_zora_sf.gridpts.0
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Record size in doubles = 12289 No. of grid_pts per rec = 3070
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Max. records in memory = 93 Max. recs in file = 111154
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Max. records in memory = 123 Max. recs in file = 337750284
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WARNING: error on integrated density = 0.61D-08
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greater than required accuracy of 0.10D-19
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Grid integrated density: 54.000002671211
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Requested integration accuracy: 0.10E-19
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Wrote atomic ZORA corrections to /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/hi_zora_sf.zora_sf
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Wrote atomic ZORA corrections to ./hi_zora_sf.zora_sf
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Superposition of Atomic Density Guess
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-------------------------------------
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integer size is 8
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logical size is 8
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integer size is 8
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logical size is 8
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integer size is 8
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logical size is 8
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Sum of atomic energies: -6917.62689802
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Non-variational initial energy
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@ -386,7 +419,7 @@ task dft
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Symmetry fudging
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!! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated
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!! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated
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Numbering of irreducible representations:
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@ -398,273 +431,360 @@ task dft
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6 a1 7 a1 8 e 9 e 10 a1
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11 e 12 e 13 b2 14 b1 15 a1
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16 a1 17 e 18 e 19 a1 20 e
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21 e 22 b2 23 b1 24 a1 25 a1
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21 e 22 b1 23 b2 24 a1 25 a1
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26 e 27 e 28 a1 29 a1 30 e
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31 e 32 e 33 e 34 a1 35 b2
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36 b1 37 a1
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31 e 32 e 33 e 34 a1 35 b1
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36 b2 37 a1
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Time after variat. SCF: 3.3
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Time prior to 1st pass: 3.3
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#quartets = 9.316D+03 #integrals = 4.468D+04 #direct = 0.0% #cached =100.0%
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Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/hi_zora_sf.aoints.0
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Record size in doubles = 65536 No. of integs per rec = 43688
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Max. records in memory = 2 Max. records in file = 20840
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No. of bits per label = 8 No. of bits per value = 64
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File balance: exchanges= 0 moved= 0 time= 0.0
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WARNING: error on integrated density = 0.27D-07
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greater than required accuracy of 0.10D-19
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WARNING: movecs_in_org=atomic not equal to movecs_in=./hi_zora_sf.movecs
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Time after variat. SCF: 1.7
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Time prior to 1st pass: 1.7
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Grid integrated density: 54.000007687513
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Requested integration accuracy: 0.10E-19
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Memory utilization after 1st SCF pass:
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Heap Space remaining (MW): 15.10 15102224
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Stack Space remaining (MW): 16.38 16383697
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Heap Space remaining (MW): 0.00 18
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Stack Space remaining (MW): 26.21 26211156
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convergence iter energy DeltaE RMS-Dens Diis-err time
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---------------- ----- ----------------- --------- --------- --------- ------
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d= 0,ls=0.0,diis 1 -7171.6522183398 -7.19D+03 3.30D-02 5.55D+01 4.4
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WARNING: error on integrated density = 0.58D-08
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greater than required accuracy of 0.10D-19
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!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
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Symmetry fudging
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d= 0,ls=0.0,diis 2 -7171.7135900773 -6.14D-02 1.36D-02 4.76D-02 4.9
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WARNING: error on integrated density = 0.59D-08
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greater than required accuracy of 0.10D-19
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!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
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Symmetry fudging
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!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
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d= 0,ls=0.0,diis 3 -7171.7161149266 -2.52D-03 6.08D-03 3.32D-02 5.4
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WARNING: error on integrated density = 0.58D-08
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greater than required accuracy of 0.10D-19
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!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
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Symmetry fudging
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!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
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d= 0,ls=0.0,diis 4 -7171.7235493167 -7.43D-03 1.25D-03 5.55D-04 5.9
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WARNING: error on integrated density = 0.58D-08
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greater than required accuracy of 0.10D-19
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!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
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Symmetry fudging
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!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
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d= 0,ls=0.0,diis 5 -7171.7236605437 -1.11D-04 1.58D-04 8.86D-06 6.4
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WARNING: error on integrated density = 0.58D-08
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greater than required accuracy of 0.10D-19
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!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
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Symmetry fudging
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!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
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d= 0,ls=0.0,diis 6 -7171.7236625048 -1.96D-06 8.16D-06 4.30D-08 6.9
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WARNING: error on integrated density = 0.58D-08
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greater than required accuracy of 0.10D-19
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!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
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Symmetry fudging
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!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
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d= 0,ls=0.0,diis 7 -7171.7236625142 -9.35D-09 7.07D-07 1.45D-10 7.4
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d= 0,ls=0.0,diis 1 -7171.6522278829 -7.19D+03 3.30D-02 5.55D+01 2.2
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Grid integrated density: 54.000007442045
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Requested integration accuracy: 0.10E-19
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d= 0,ls=0.0,diis 2 -7171.7136000306 -6.14D-02 1.36D-02 4.76D-02 2.7
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Grid integrated density: 54.000007530345
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Requested integration accuracy: 0.10E-19
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d= 0,ls=0.0,diis 3 -7171.7161252892 -2.53D-03 6.08D-03 3.32D-02 3.3
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Grid integrated density: 54.000002632156
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Requested integration accuracy: 0.10E-19
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d= 0,ls=0.0,diis 4 -7171.7235514519 -7.43D-03 1.25D-03 5.55D-04 3.8
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Grid integrated density: 54.000002631702
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Requested integration accuracy: 0.10E-19
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d= 0,ls=0.0,diis 5 -7171.7236626321 -1.11D-04 1.58D-04 8.86D-06 4.3
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Grid integrated density: 54.000002631829
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Requested integration accuracy: 0.10E-19
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Resetting Diis
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d= 0,ls=0.0,diis 6 -7171.7236645942 -1.96D-06 8.20D-06 4.30D-08 4.8
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Grid integrated density: 54.000002631825
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Requested integration accuracy: 0.10E-19
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d= 0,ls=0.0,diis 7 -7171.7236646036 -9.37D-09 1.16D-06 1.48D-10 5.3
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(nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F)
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Total DFT energy = -7171.723662514189
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One electron energy = -9799.402428253490
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Coulomb energy = 2787.495896553738
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Exchange-Corr. energy = -176.967281537159
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Total DFT energy = -7171.723664603589
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One electron energy = -9799.402424549191
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Coulomb energy = 2787.495892718228
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Exchange-Corr. energy = -176.967283495350
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Nuclear repulsion energy = 17.150150722723
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Scaling correction = 91.841187521057
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Scaling correction = 91.841187977216
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Numeric. integr. density = 54.000000314807
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Numeric. integr. density = 54.000002631825
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Total iterative time = 4.1s
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Total iterative time = 3.6s
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Occupations of the irreducible representations
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||||
----------------------------------------------
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irrep alpha beta
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-------- -------- --------
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a1 11.0 11.0
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a2 0.0 0.0
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||||
b1 2.0 2.0
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||||
b2 2.0 2.0
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||||
e 12.0 12.0
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||||
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||||
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||||
DFT Final Molecular Orbital Analysis
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||||
------------------------------------
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||||
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Vector 17 Occ=2.000000D+00 E=-4.936758D+00 Symmetry=e
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||||
MO Center= -9.1D-17, -1.6D-16, 2.9D-02, r^2= 2.0D-01
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||||
Vector 1 Occ=2.000000D+00 E=-1.209112D+03 Symmetry=a1
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||||
MO Center= -5.4D-26, -7.5D-26, 3.0D-02, r^2= 3.0D-04
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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||||
16 1.166380 2 I py 13 -0.684549 2 I py
|
||||
15 0.268354 2 I px 10 -0.190354 2 I py
|
||||
12 -0.157497 2 I px
|
||||
3 1.006872 2 I s
|
||||
|
||||
Vector 18 Occ=2.000000D+00 E=-4.937168D+00 Symmetry=e
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||||
MO Center= 2.7D-16, -3.5D-16, 2.9D-02, r^2= 2.0D-01
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Vector 2 Occ=2.000000D+00 E=-1.872636D+02 Symmetry=a1
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MO Center= 8.2D-17, 1.4D-16, 3.0D-02, r^2= 4.8D-03
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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15 -1.166380 2 I px 12 0.684549 2 I px
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||||
16 0.268354 2 I py 9 0.190354 2 I px
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||||
13 -0.157497 2 I py
|
||||
4 1.075722 2 I s 3 -0.333566 2 I s
|
||||
5 0.041655 2 I s
|
||||
|
||||
Vector 19 Occ=2.000000D+00 E=-2.032159D+00 Symmetry=a1
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||||
MO Center= 4.3D-17, 4.0D-17, 3.0D-02, r^2= 2.8D-01
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||||
Vector 3 Occ=2.000000D+00 E=-1.708518D+02 Symmetry=a1
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MO Center= 7.7D-17, 1.4D-16, 3.0D-02, r^2= 3.6D-03
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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||||
11 1.000481 2 I pz
|
||||
|
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Vector 4 Occ=2.000000D+00 E=-1.708501D+02 Symmetry=e
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MO Center= -6.5D-19, 1.8D-19, 3.0D-02, r^2= 3.6D-03
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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9 0.872387 2 I px 10 -0.489794 2 I py
|
||||
|
||||
Vector 5 Occ=2.000000D+00 E=-1.708501D+02 Symmetry=e
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||||
MO Center= -1.7D-16, -2.9D-16, 3.0D-02, r^2= 3.6D-03
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||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
10 0.872387 2 I py 9 0.489794 2 I px
|
||||
|
||||
Vector 6 Occ=2.000000D+00 E=-3.803126D+01 Symmetry=a1
|
||||
MO Center= -6.6D-18, 3.1D-17, 3.0D-02, r^2= 3.3D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
5 1.161669 2 I s 4 0.537952 2 I s
|
||||
3 -0.138713 2 I s 6 -0.051334 2 I s
|
||||
7 -0.032341 2 I s
|
||||
|
||||
Vector 7 Occ=2.000000D+00 E=-3.247400D+01 Symmetry=a1
|
||||
MO Center= -2.3D-17, -1.0D-17, 3.0D-02, r^2= 3.2D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
14 1.094460 2 I pz 11 0.459329 2 I pz
|
||||
|
||||
Vector 8 Occ=2.000000D+00 E=-3.245834D+01 Symmetry=e
|
||||
MO Center= -3.2D-16, -3.7D-16, 3.0D-02, r^2= 3.2D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
12 1.039105 2 I px 9 0.436090 2 I px
|
||||
13 0.343756 2 I py 10 0.144267 2 I py
|
||||
|
||||
Vector 9 Occ=2.000000D+00 E=-3.247868D+01 Symmetry=e
|
||||
MO Center= -2.0D-17, -2.3D-16, 3.0D-02, r^2= 3.2D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
13 1.039105 2 I py 10 0.436090 2 I py
|
||||
12 -0.343756 2 I px 9 -0.144267 2 I px
|
||||
|
||||
Vector 10 Occ=2.000000D+00 E=-2.320169D+01 Symmetry=a1
|
||||
MO Center= 1.8D-17, -7.2D-18, 3.0D-02, r^2= 2.7D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
26 0.995077 2 I d 0
|
||||
|
||||
Vector 11 Occ=2.000000D+00 E=-2.320864D+01 Symmetry=e
|
||||
MO Center= -1.3D-18, -1.4D-17, 3.0D-02, r^2= 2.7D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
27 0.976901 2 I d 1 25 0.189496 2 I d -1
|
||||
|
||||
Vector 12 Occ=2.000000D+00 E=-2.319226D+01 Symmetry=e
|
||||
MO Center= 8.2D-17, -9.3D-19, 3.0D-02, r^2= 2.7D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
25 0.976901 2 I d -1 27 -0.189496 2 I d 1
|
||||
|
||||
Vector 13 Occ=2.000000D+00 E=-2.319670D+01 Symmetry=b1
|
||||
MO Center= 2.5D-16, 1.7D-16, 3.0D-02, r^2= 2.7D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
28 0.995134 2 I d 2
|
||||
|
||||
Vector 14 Occ=2.000000D+00 E=-2.319670D+01 Symmetry=b2
|
||||
MO Center= 3.6D-17, 4.3D-16, 3.0D-02, r^2= 2.7D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
24 0.995134 2 I d -2
|
||||
|
||||
Vector 15 Occ=2.000000D+00 E=-6.765316D+00 Symmetry=a1
|
||||
MO Center= 7.3D-18, 8.1D-18, 2.7D-02, r^2= 1.8D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 1.205837 2 I s 5 -0.694305 2 I s
|
||||
4 -0.241267 2 I s 7 0.071626 2 I s
|
||||
3 0.060314 2 I s 8 0.048040 2 I s
|
||||
|
||||
Vector 16 Occ=2.000000D+00 E=-4.953469D+00 Symmetry=a1
|
||||
MO Center= -1.1D-16, -4.9D-17, 3.1D-02, r^2= 2.0D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
17 1.196536 2 I pz 14 -0.702359 2 I pz
|
||||
11 -0.195320 2 I pz 20 -0.032116 2 I pz
|
||||
|
||||
Vector 17 Occ=2.000000D+00 E=-4.936861D+00 Symmetry=e
|
||||
MO Center= 3.6D-17, -2.6D-16, 2.9D-02, r^2= 2.0D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
15 1.196429 2 I px 12 -0.702185 2 I px
|
||||
9 -0.195258 2 I px 18 -0.032701 2 I px
|
||||
16 -0.031836 2 I py
|
||||
|
||||
Vector 18 Occ=2.000000D+00 E=-4.937074D+00 Symmetry=e
|
||||
MO Center= 1.8D-16, -2.9D-16, 2.9D-02, r^2= 2.0D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
16 1.196429 2 I py 13 -0.702185 2 I py
|
||||
10 -0.195258 2 I py 19 -0.032701 2 I py
|
||||
15 0.031836 2 I px
|
||||
|
||||
Vector 19 Occ=2.000000D+00 E=-2.032163D+00 Symmetry=a1
|
||||
MO Center= -2.0D-17, 2.9D-17, 3.0D-02, r^2= 2.8D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
31 1.074020 2 I d 0 26 -0.412773 2 I d 0
|
||||
|
||||
Vector 20 Occ=2.000000D+00 E=-2.026021D+00 Symmetry=e
|
||||
MO Center= 4.7D-17, -1.3D-17, 3.1D-02, r^2= 2.8D-01
|
||||
Vector 20 Occ=2.000000D+00 E=-2.025831D+00 Symmetry=e
|
||||
MO Center= 2.0D-16, 1.0D-16, 3.1D-02, r^2= 2.8D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
30 1.068411 2 I d -1 25 -0.410612 2 I d -1
|
||||
30 1.022083 2 I d -1 25 -0.392807 2 I d -1
|
||||
32 -0.330777 2 I d 1 27 0.127124 2 I d 1
|
||||
|
||||
Vector 21 Occ=2.000000D+00 E=-2.025909D+00 Symmetry=e
|
||||
MO Center= 4.7D-17, -1.8D-17, 3.1D-02, r^2= 2.8D-01
|
||||
Vector 21 Occ=2.000000D+00 E=-2.026107D+00 Symmetry=e
|
||||
MO Center= -2.8D-15, 1.1D-15, 3.1D-02, r^2= 2.8D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
32 -1.068411 2 I d 1 27 0.410612 2 I d 1
|
||||
32 1.022083 2 I d 1 27 -0.392807 2 I d 1
|
||||
30 0.330777 2 I d -1 25 -0.127124 2 I d -1
|
||||
|
||||
Vector 22 Occ=2.000000D+00 E=-2.011996D+00 Symmetry=b2
|
||||
MO Center= -1.1D-16, 5.5D-16, 3.0D-02, r^2= 2.8D-01
|
||||
Vector 22 Occ=2.000000D+00 E=-2.012001D+00 Symmetry=b2
|
||||
MO Center= -3.1D-16, 9.2D-17, 3.0D-02, r^2= 2.8D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
29 -1.074623 2 I d -2 24 0.412931 2 I d -2
|
||||
29 1.074623 2 I d -2 24 -0.412931 2 I d -2
|
||||
|
||||
Vector 23 Occ=2.000000D+00 E=-2.011996D+00 Symmetry=b1
|
||||
MO Center= -1.2D-16, 2.5D-16, 3.0D-02, r^2= 2.8D-01
|
||||
Vector 23 Occ=2.000000D+00 E=-2.012001D+00 Symmetry=b1
|
||||
MO Center= -2.4D-16, 2.4D-16, 3.0D-02, r^2= 2.8D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
33 -1.074623 2 I d 2 28 0.412931 2 I d 2
|
||||
33 1.074623 2 I d 2 28 -0.412931 2 I d 2
|
||||
|
||||
Vector 24 Occ=2.000000D+00 E=-6.992585D-01 Symmetry=a1
|
||||
MO Center= -1.3D-16, 6.1D-17, -2.6D-01, r^2= 1.3D+00
|
||||
Vector 24 Occ=2.000000D+00 E=-6.992607D-01 Symmetry=a1
|
||||
MO Center= -4.1D-15, -9.1D-16, -2.6D-01, r^2= 1.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
7 0.730889 2 I s 6 0.528782 2 I s
|
||||
8 -0.329538 2 I s 5 -0.240802 2 I s
|
||||
7 0.730891 2 I s 6 0.528782 2 I s
|
||||
8 -0.329537 2 I s 5 -0.240803 2 I s
|
||||
1 -0.143575 1 H s 20 0.115568 2 I pz
|
||||
4 -0.078479 2 I s 17 -0.069267 2 I pz
|
||||
2 -0.046340 1 H s 36 -0.039444 2 I d 0
|
||||
|
||||
Vector 25 Occ=2.000000D+00 E=-4.151558D-01 Symmetry=a1
|
||||
MO Center= -3.2D-15, 3.5D-15, -3.7D-01, r^2= 2.1D+00
|
||||
Vector 25 Occ=2.000000D+00 E=-4.151572D-01 Symmetry=a1
|
||||
MO Center= -2.4D-14, 4.0D-15, -3.7D-01, r^2= 2.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
20 0.678429 2 I pz 17 -0.391025 2 I pz
|
||||
1 -0.300814 1 H s 7 -0.258015 2 I s
|
||||
2 -0.224501 1 H s 8 0.184831 2 I s
|
||||
6 -0.174862 2 I s 14 0.171386 2 I pz
|
||||
20 0.678431 2 I pz 17 -0.391026 2 I pz
|
||||
1 -0.300814 1 H s 7 -0.258016 2 I s
|
||||
2 -0.224500 1 H s 8 0.184830 2 I s
|
||||
6 -0.174861 2 I s 14 0.171387 2 I pz
|
||||
5 0.079464 2 I s 23 0.071285 2 I pz
|
||||
|
||||
Vector 26 Occ=2.000000D+00 E=-2.818627D-01 Symmetry=e
|
||||
MO Center= 9.2D-16, -4.5D-15, 4.1D-03, r^2= 2.0D+00
|
||||
Vector 26 Occ=2.000000D+00 E=-2.818567D-01 Symmetry=e
|
||||
MO Center= 3.2D-14, 1.6D-14, 4.1D-03, r^2= 2.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
19 0.924513 2 I py 16 -0.506229 2 I py
|
||||
22 0.236303 2 I py 13 0.219929 2 I py
|
||||
18 0.803139 2 I px 19 0.467708 2 I py
|
||||
15 -0.439769 2 I px 16 -0.256100 2 I py
|
||||
21 0.205278 2 I px 12 0.191056 2 I px
|
||||
22 0.119544 2 I py 13 0.111261 2 I py
|
||||
9 0.049421 2 I px 10 0.028780 2 I py
|
||||
|
||||
Vector 27 Occ=2.000000D+00 E=-2.818582D-01 Symmetry=e
|
||||
MO Center= 1.8D-15, -4.6D-16, 4.1D-03, r^2= 2.0D+00
|
||||
Vector 27 Occ=2.000000D+00 E=-2.818678D-01 Symmetry=e
|
||||
MO Center= 7.1D-15, -1.7D-14, 4.1D-03, r^2= 2.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
18 -0.924513 2 I px 15 0.506229 2 I px
|
||||
21 -0.236303 2 I px 12 -0.219929 2 I px
|
||||
19 0.803139 2 I py 18 -0.467708 2 I px
|
||||
16 -0.439769 2 I py 15 0.256100 2 I px
|
||||
22 0.205278 2 I py 13 0.191056 2 I py
|
||||
21 -0.119544 2 I px 12 -0.111261 2 I px
|
||||
10 0.049421 2 I py 9 -0.028780 2 I px
|
||||
|
||||
Vector 28 Occ=0.000000D+00 E=-3.558013D-02 Symmetry=a1
|
||||
MO Center= 2.3D-15, 8.3D-16, -4.6D-01, r^2= 3.2D+00
|
||||
Vector 28 Occ=0.000000D+00 E=-3.558129D-02 Symmetry=a1
|
||||
MO Center= 6.8D-15, -2.1D-15, -4.6D-01, r^2= 3.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
2 1.063034 1 H s 20 0.750196 2 I pz
|
||||
23 0.562605 2 I pz 8 -0.397263 2 I s
|
||||
17 -0.349367 2 I pz 1 0.285528 1 H s
|
||||
7 0.265604 2 I s 6 0.153286 2 I s
|
||||
2 1.063031 1 H s 20 0.750197 2 I pz
|
||||
23 0.562601 2 I pz 8 -0.397260 2 I s
|
||||
17 -0.349368 2 I pz 1 0.285529 1 H s
|
||||
7 0.265605 2 I s 6 0.153286 2 I s
|
||||
14 0.148532 2 I pz 36 0.133630 2 I d 0
|
||||
|
||||
Vector 29 Occ=0.000000D+00 E= 1.508972D-01 Symmetry=a1
|
||||
MO Center= 3.8D-15, 1.1D-15, 1.9D-01, r^2= 5.8D+00
|
||||
Vector 29 Occ=0.000000D+00 E= 1.508964D-01 Symmetry=a1
|
||||
MO Center= 1.6D-14, -1.1D-15, 1.9D-01, r^2= 5.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
23 -1.430639 2 I pz 20 1.123104 2 I pz
|
||||
17 -0.416649 2 I pz 8 0.244294 2 I s
|
||||
2 -0.182478 1 H s 14 0.172215 2 I pz
|
||||
23 1.430640 2 I pz 20 -1.123102 2 I pz
|
||||
17 0.416648 2 I pz 8 -0.244296 2 I s
|
||||
2 0.182480 1 H s 14 -0.172214 2 I pz
|
||||
7 -0.126387 2 I s 36 0.092914 2 I d 0
|
||||
1 0.044465 1 H s 31 0.044304 2 I d 0
|
||||
|
||||
Vector 30 Occ=0.000000D+00 E= 1.809630D-01 Symmetry=e
|
||||
MO Center= 4.4D-14, -2.4D-14, 2.9D-02, r^2= 5.7D+00
|
||||
Vector 30 Occ=0.000000D+00 E= 1.809620D-01 Symmetry=e
|
||||
MO Center= 1.1D-15, -3.2D-15, 2.9D-02, r^2= 5.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
21 1.170963 2 I px 18 -1.050538 2 I px
|
||||
22 -0.642128 2 I py 19 0.576090 2 I py
|
||||
15 0.392916 2 I px 16 -0.215465 2 I py
|
||||
12 -0.162456 2 I px
|
||||
22 1.335427 2 I py 19 -1.198086 2 I py
|
||||
16 0.448101 2 I py 13 -0.185272 2 I py
|
||||
10 -0.047366 2 I py
|
||||
|
||||
Vector 31 Occ=0.000000D+00 E= 1.809630D-01 Symmetry=e
|
||||
MO Center= -1.6D-14, -2.9D-14, 2.9D-02, r^2= 5.7D+00
|
||||
Vector 31 Occ=0.000000D+00 E= 1.809620D-01 Symmetry=e
|
||||
MO Center= 9.4D-15, -1.4D-16, 2.9D-02, r^2= 5.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
22 -1.170963 2 I py 19 1.050538 2 I py
|
||||
21 -0.642128 2 I px 18 0.576090 2 I px
|
||||
16 -0.392916 2 I py 15 -0.215465 2 I px
|
||||
13 0.162456 2 I py
|
||||
21 1.335427 2 I px 18 -1.198086 2 I px
|
||||
15 0.448101 2 I px 12 -0.185272 2 I px
|
||||
9 -0.047366 2 I px
|
||||
|
||||
Vector 32 Occ=0.000000D+00 E= 2.673706D-01 Symmetry=a1
|
||||
MO Center= -3.0D-14, 5.5D-14, 1.4D-01, r^2= 3.1D+00
|
||||
Vector 32 Occ=0.000000D+00 E= 2.673693D-01 Symmetry=a1
|
||||
MO Center= -3.9D-14, -6.3D-16, 1.4D-01, r^2= 3.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
7 1.766584 2 I s 8 1.748580 2 I s
|
||||
36 -0.479188 2 I d 0 5 -0.268780 2 I s
|
||||
2 0.240932 1 H s 23 0.223670 2 I pz
|
||||
20 -0.163670 2 I pz 31 -0.159943 2 I d 0
|
||||
7 1.766584 2 I s 8 1.748581 2 I s
|
||||
36 -0.479187 2 I d 0 5 -0.268780 2 I s
|
||||
2 0.240931 1 H s 23 0.223672 2 I pz
|
||||
20 -0.163671 2 I pz 31 -0.159942 2 I d 0
|
||||
1 -0.149630 1 H s 6 0.097461 2 I s
|
||||
|
||||
Vector 33 Occ=0.000000D+00 E= 2.917508D-01 Symmetry=e
|
||||
MO Center= 5.6D-16, -4.6D-15, 5.8D-02, r^2= 2.1D+00
|
||||
Vector 33 Occ=0.000000D+00 E= 2.917493D-01 Symmetry=e
|
||||
MO Center= 6.8D-17, -8.1D-17, 5.8D-02, r^2= 2.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
35 -0.829638 2 I d -1 37 -0.640275 2 I d 1
|
||||
30 -0.277173 2 I d -1 32 -0.213909 2 I d 1
|
||||
37 1.047554 2 I d 1 32 0.349976 2 I d 1
|
||||
27 -0.120604 2 I d 1 35 0.029696 2 I d -1
|
||||
|
||||
Vector 34 Occ=0.000000D+00 E= 2.917508D-01 Symmetry=e
|
||||
MO Center= -2.1D-15, 6.0D-15, 5.8D-02, r^2= 2.1D+00
|
||||
Vector 34 Occ=0.000000D+00 E= 2.917493D-01 Symmetry=e
|
||||
MO Center= -1.3D-16, -5.1D-15, 5.8D-02, r^2= 2.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
37 0.829638 2 I d 1 35 -0.640275 2 I d -1
|
||||
32 0.277173 2 I d 1 30 -0.213909 2 I d -1
|
||||
35 1.047554 2 I d -1 30 0.349976 2 I d -1
|
||||
25 -0.120604 2 I d -1 37 -0.029696 2 I d 1
|
||||
|
||||
Vector 35 Occ=0.000000D+00 E= 3.195408D-01 Symmetry=b1
|
||||
MO Center= 3.2D-15, -2.0D-15, 3.0D-02, r^2= 2.1D+00
|
||||
Vector 35 Occ=0.000000D+00 E= 3.195392D-01 Symmetry=b1
|
||||
MO Center= -2.8D-16, 7.1D-15, 3.0D-02, r^2= 2.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
38 1.048270 2 I d 2 33 0.349193 2 I d 2
|
||||
28 -0.120283 2 I d 2
|
||||
|
||||
Vector 36 Occ=0.000000D+00 E= 3.195408D-01 Symmetry=b2
|
||||
MO Center= 9.0D-16, -3.9D-15, 3.0D-02, r^2= 2.1D+00
|
||||
Vector 36 Occ=0.000000D+00 E= 3.195393D-01 Symmetry=b2
|
||||
MO Center= -1.8D-15, -5.1D-17, 3.0D-02, r^2= 2.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
34 -1.048270 2 I d -2 29 -0.349193 2 I d -2
|
||||
34 1.048270 2 I d -2 29 0.349193 2 I d -2
|
||||
24 -0.120283 2 I d -2
|
||||
|
||||
Vector 37 Occ=0.000000D+00 E= 4.748792D-01 Symmetry=a1
|
||||
MO Center= -5.7D-15, 6.3D-16, -3.7D-01, r^2= 4.0D+00
|
||||
Vector 37 Occ=0.000000D+00 E= 4.748781D-01 Symmetry=a1
|
||||
MO Center= 5.1D-15, 8.9D-16, -3.7D-01, r^2= 4.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 -2.355911 2 I s 2 2.006109 1 H s
|
||||
7 -1.380759 2 I s 36 -1.134584 2 I d 0
|
||||
23 1.108753 2 I pz 31 -0.289701 2 I d 0
|
||||
5 0.184866 2 I s
|
||||
8 2.355911 2 I s 2 -2.006108 1 H s
|
||||
7 1.380757 2 I s 36 1.134585 2 I d 0
|
||||
23 -1.108753 2 I pz 31 0.289701 2 I d 0
|
||||
5 -0.184866 2 I s 1 0.148305 1 H s
|
||||
20 -0.138794 2 I pz 26 -0.098674 2 I d 0
|
||||
|
||||
Vector 38 Occ=0.000000D+00 E= 8.165615D-01 Symmetry=a1
|
||||
MO Center= 3.3D-17, 2.8D-17, -1.3D+00, r^2= 2.0D+00
|
||||
Vector 38 Occ=0.000000D+00 E= 8.165606D-01 Symmetry=a1
|
||||
MO Center= -4.4D-15, 9.3D-16, -1.3D+00, r^2= 2.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
1 -1.393808 1 H s 2 1.386095 1 H s
|
||||
36 0.473622 2 I d 0 8 -0.465497 2 I s
|
||||
23 0.391822 2 I pz 20 -0.211616 2 I pz
|
||||
1 1.393808 1 H s 2 -1.386097 1 H s
|
||||
36 -0.473621 2 I d 0 8 0.465498 2 I s
|
||||
23 -0.391823 2 I pz 20 0.211615 2 I pz
|
||||
31 -0.142551 2 I d 0 17 -0.138716 2 I pz
|
||||
7 0.129353 2 I s 14 0.059088 2 I pz
|
||||
|
||||
|
||||
center of mass
|
||||
|
|
@ -682,88 +802,107 @@ File balance: exchanges= 0 moved= 0 time= 0.0
|
|||
|
||||
L x y z total alpha beta nuclear
|
||||
- - - - ----- ----- ---- -------
|
||||
0 0 0 0 0.000000 -27.000000 -27.000000 54.000000
|
||||
0 0 0 0 -0.000000 -27.000000 -27.000000 54.000000
|
||||
|
||||
1 1 0 0 0.000000 0.000000 0.000000 0.000000
|
||||
1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
|
||||
1 0 1 0 0.000000 0.000000 0.000000 0.000000
|
||||
1 0 0 1 -0.260796 -0.130398 -0.130398 0.000000
|
||||
1 0 0 1 -0.260799 -0.130399 -0.130399 0.000000
|
||||
|
||||
2 2 0 0 -22.137669 -11.068835 -11.068835 0.000000
|
||||
2 1 1 0 0.000000 0.000000 0.000000 0.000000
|
||||
2 2 0 0 -22.137639 -11.068819 -11.068819 0.000000
|
||||
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
|
||||
2 1 0 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 2 0 -22.137669 -11.068835 -11.068835 0.000000
|
||||
2 0 1 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 0 2 -18.126526 -13.749972 -13.749972 9.373418
|
||||
2 0 2 0 -22.137639 -11.068819 -11.068819 0.000000
|
||||
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
|
||||
2 0 0 2 -18.126481 -13.749949 -13.749949 9.373418
|
||||
|
||||
|
||||
Parallel integral file used 4 records with 0 large values
|
||||
|
||||
|
||||
Task times cpu: 7.4s wall: 7.6s
|
||||
Summary of allocated global arrays
|
||||
-----------------------------------
|
||||
array 0 => double precision sf 1(38,38), handle: -987
|
||||
|
||||
|
||||
|
||||
GA Statistics for process 0
|
||||
------------------------------
|
||||
|
||||
create destroy get put acc scatter gather read&inc
|
||||
calls: 226 225 5125 1080 372 0 0 318
|
||||
number of processes/call 1.04e+00 1.22e+00 1.00e+00 0.00e+00 0.00e+00
|
||||
bytes total: 6.18e+06 1.80e+06 1.04e+06 0.00e+00 0.00e+00 2.54e+03
|
||||
bytes remote: 5.73e+05 3.32e+05 0.00e+00 0.00e+00 0.00e+00 0.00e+00
|
||||
Max memory consumed for GA by this process: 441920 bytes
|
||||
MA_summarize_allocated_blocks: starting scan ...
|
||||
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
|
||||
MA usage statistics:
|
||||
|
||||
allocation statistics:
|
||||
heap stack
|
||||
---- -----
|
||||
current number of blocks 0 0
|
||||
maximum number of blocks 24 56
|
||||
current total bytes 0 0
|
||||
maximum total bytes 10254216 22510984
|
||||
maximum total K-bytes 10255 22511
|
||||
maximum total M-bytes 11 23
|
||||
Task times cpu: 5.3s wall: 5.3s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
-------------------
|
||||
|
||||
|
||||
Summary of allocated global arrays
|
||||
-----------------------------------
|
||||
array 0 => double precision sf 1(38,38), handle: -987
|
||||
|
||||
|
||||
MA_summarize_allocated_blocks: starting scan ...
|
||||
heap block 'gridpts', handle 85, address 0x12f0b9e28:
|
||||
type of elements: double precision
|
||||
number of elements: 33554432
|
||||
address of client space: 0x12f0b9e80
|
||||
index for client space: 42091381
|
||||
total number of bytes: 268435552
|
||||
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
|
||||
MA usage statistics:
|
||||
|
||||
allocation statistics:
|
||||
heap stack
|
||||
---- -----
|
||||
current number of blocks 1 0
|
||||
maximum number of blocks 23 64
|
||||
current total bytes 268435552 0
|
||||
maximum total bytes 280591032 22534568
|
||||
maximum total K-bytes 280592 22535
|
||||
maximum total M-bytes 281 23
|
||||
|
||||
|
||||
CITATION
|
||||
--------
|
||||
Please cite the following reference when publishing
|
||||
results obtained with NWChem:
|
||||
|
||||
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
|
||||
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
|
||||
E. Apra, T.L. Windus, W.A. de Jong
|
||||
"NWChem: a comprehensive and scalable open-source
|
||||
solution for large scale molecular simulations"
|
||||
Comput. Phys. Commun. 181, 1477 (2010)
|
||||
doi:10.1016/j.cpc.2010.04.018
|
||||
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
|
||||
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
|
||||
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
|
||||
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
|
||||
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
|
||||
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
|
||||
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
|
||||
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
|
||||
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
|
||||
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
|
||||
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
|
||||
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
|
||||
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
|
||||
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
|
||||
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
|
||||
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
|
||||
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
|
||||
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
|
||||
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
|
||||
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
|
||||
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
|
||||
and R. J. Harrison
|
||||
"NWChem: Past, present, and future
|
||||
J. Chem. Phys. 152, 184102 (2020)
|
||||
doi:10.1063/5.0004997
|
||||
|
||||
AUTHORS & CONTRIBUTORS
|
||||
----------------------
|
||||
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
|
||||
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
|
||||
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
|
||||
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
|
||||
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
|
||||
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
|
||||
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
|
||||
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
|
||||
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
|
||||
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
|
||||
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
|
||||
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
|
||||
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
|
||||
AUTHORS
|
||||
-------
|
||||
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
|
||||
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
|
||||
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
|
||||
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
|
||||
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
|
||||
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
|
||||
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
|
||||
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
|
||||
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
|
||||
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
|
||||
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
|
||||
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
|
||||
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
|
||||
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
|
||||
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
|
||||
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
|
||||
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
|
||||
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
|
||||
A. T. Wong, Z. Zhang.
|
||||
|
||||
Total times cpu: 7.4s wall: 7.6s
|
||||
Total times cpu: 5.4s wall: 5.4s
|
||||
0 freed nb_state ptr 0x613000005d00
|
||||
1 freed nb_state ptr 0x613000005d00
|
||||
2 freed nb_state ptr 0x613000005d00
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue