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All calculations on a moleculeΒΆ

[1]:
import qcportal as ptl
client = ptl.FractalClient()

mol = client.query_molecules(2)[0]
mol

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
jupyter labextension install jupyterlab_3dmol

[1]:
<Molecule(name='H6N2 ((1,),[])' formula='H3N' hash='5ad632d')>

Query the results table for all calculations performed on the molecule:

[2]:
ret = client.query_results(molecule=mol.id)
ret
[2]:
[<ResultRecord(id='735838' status='COMPLETE')>,
 <ResultRecord(id='735899' status='COMPLETE')>,
 <ResultRecord(id='970453' status='COMPLETE')>,
 <ResultRecord(id='970514' status='COMPLETE')>,
 <ResultRecord(id='608545' status='COMPLETE')>,
 <ResultRecord(id='735599' status='COMPLETE')>,
 <ResultRecord(id='735489' status='COMPLETE')>,
 <ResultRecord(id='735550' status='COMPLETE')>,
 <ResultRecord(id='1847216' status='COMPLETE')>,
 <ResultRecord(id='1847316' status='COMPLETE')>,
 <ResultRecord(id='624' status='COMPLETE')>,
 <ResultRecord(id='663' status='COMPLETE')>,
 <ResultRecord(id='1846816' status='COMPLETE')>,
 <ResultRecord(id='1846916' status='COMPLETE')>,
 <ResultRecord(id='468' status='COMPLETE')>,
 <ResultRecord(id='507' status='COMPLETE')>,
 <ResultRecord(id='63' status='COMPLETE')>,
 <ResultRecord(id='208187' status='COMPLETE')>,
 <ResultRecord(id='208287' status='COMPLETE')>,
 <ResultRecord(id='1764410' status='COMPLETE')>,
 <ResultRecord(id='1819425' status='COMPLETE')>,
 <ResultRecord(id='1847016' status='COMPLETE')>,
 <ResultRecord(id='1847116' status='COMPLETE')>,
 <ResultRecord(id='546' status='COMPLETE')>,
 <ResultRecord(id='585' status='COMPLETE')>,
 <ResultRecord(id='618857' status='COMPLETE')>,
 <ResultRecord(id='618957' status='COMPLETE')>,
 <ResultRecord(id='621598' status='COMPLETE')>,
 <ResultRecord(id='621698' status='COMPLETE')>]

Inspect one of the results:

[3]:
r = ret[9]
print(f"Program: {r.program}\nMethod: {r.method}\nBasis: {r.basis}")
Program: psi4
Method: b2plyp
Basis: aug-cc-pvtz

View the output file:

[4]:
print(r.get_stdout())


  Memory set to  60.800 GiB by Python driver.

*** tstart() called on ca131
*** at Fri Jul 12 22:18:51 2019

   => Loading Basis Set <=

    Name: AUG-CC-PVTZ
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry N          line   281 file /home/lnaden/miniconda3/envs/qca/share/psi4/basis/aug-cc-pvtz.gbs
    atoms 2-4 entry H          line    36 file /home/lnaden/miniconda3/envs/qca/share/psi4/basis/aug-cc-pvtz.gbs


         ---------------------------------------------------------
                                   SCF
               by Justin Turney, Rob Parrish, Andy Simmonett
                          and Daniel G. A. Smith
                              RKS Reference
                       16 Threads,  62259 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Bohr), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass
    ------------   -----------------  -----------------  -----------------  -----------------
         N            0.000538830000     0.000000000000     0.129095460000    14.003074004430
         H           -0.890229660000     1.529856130000    -0.596877300000     1.007825032230
         H            1.772972570000     0.000000000000    -0.599942880000     1.007825032230
         H           -0.890229660000    -1.529856130000    -0.596877300000     1.007825032230

  Running in cs symmetry.

  Rotational constants: A =      9.98044  B =      9.90180  C =      6.34817 [cm^-1]
  Rotational constants: A = 299206.07647  B = 296848.42896  C = 190313.28552 [MHz]
  Nuclear repulsion =   11.947431780818354

  Charge       = 0
  Multiplicity = 1
  Electrons    = 10
  Nalpha       = 5
  Nbeta        = 5

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: AUG-CC-PVTZ
    Blend: AUG-CC-PVTZ
    Number of shells: 41
    Number of basis function: 115
    Number of Cartesian functions: 130
    Spherical Harmonics?: true
    Max angular momentum: 3

  ==> DFT Potential <==

   => Composite Functional: B2PLYP <=

    B2PLYP Double Hybrid Exchange-Correlation Functional

    S. Grimme, J. Chem. Phys., 124, 034108, 2006


    Deriv               =              1
    GGA                 =           TRUE
    Meta                =          FALSE

    Exchange Hybrid     =           TRUE
    MP2 Hybrid          =           TRUE

   => Exchange Functionals <=

    0.4700     XC_GGA_X_B88

   => Exact (HF) Exchange <=

    0.5300               HF

   => Correlation Functionals <=

    0.7300     XC_GGA_C_LYP

   => MP2 Correlation <=

    0.2700       MP2

   => Molecular Quadrature <=

    Radial Scheme          =       TREUTLER
    Pruning Scheme         =           FLAT
    Nuclear Scheme         =       TREUTLER

    BS radius alpha        =              1
    Pruning alpha          =              1
    Radial Points          =            100
    Spherical Points       =            302
    Total Points           =         120800
    Total Blocks           =            962
    Max Points             =            256
    Max Functions          =            115

   => Loading Basis Set <=

    Name: (AUG-CC-PVTZ AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1   entry N          line   224 file /home/lnaden/miniconda3/envs/qca/share/psi4/basis/aug-cc-pvtz-jkfit.gbs
    atoms 2-4 entry H          line    70 file /home/lnaden/miniconda3/envs/qca/share/psi4/basis/aug-cc-pvtz-jkfit.gbs

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        69      69       0       0       0       0
     A"        46      46       0       0       0       0
   -------------------------------------------------------
    Total     115     115       5       5       5       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.029 GiB; user supplied 45.214 GiB. Using in-core AOs.

  ==> MemDFJK: Density-Fitted J/K Matrices <==

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:              16
    Memory [MiB]:             46299
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       0.0000
    Fitting Condition:        1E-10

   => Auxiliary Basis Set <=

  Basis Set: (AUG-CC-PVTZ AUX)
    Blend: AUG-CC-PVTZ-JKFIT
    Number of shells: 72
    Number of basis function: 242
    Number of Cartesian functions: 296
    Spherical Harmonics?: true
    Max angular momentum: 4

  Cached 100.0% of DFT collocation blocks in 0.386 [GiB].

  Minimum eigenvalue in the overlap matrix is 2.7046565184E-04.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RKS iter SAD:   -55.95900007653938   -5.59590e+01   0.00000e+00
   @DF-RKS iter   1:   -56.28269366355451   -3.23694e-01   7.97409e-03 DIIS
   @DF-RKS iter   2:   -56.25795337003415    2.47403e-02   8.17064e-03 DIIS
   @DF-RKS iter   3:   -56.46021265743074   -2.02259e-01   3.01786e-04 DIIS
   @DF-RKS iter   4:   -56.46058235120474   -3.69694e-04   4.20726e-05 DIIS
   @DF-RKS iter   5:   -56.46059082137342   -8.47017e-06   5.25979e-06 DIIS
   @DF-RKS iter   6:   -56.46059098813920   -1.66766e-07   8.96776e-07 DIIS
   @DF-RKS iter   7:   -56.46059099415442   -6.01521e-09   1.68815e-07 DIIS
   @DF-RKS iter   8:   -56.46059099435612   -2.01709e-10   1.85779e-08 DIIS
   @DF-RKS iter   9:   -56.46059099435834   -2.21689e-12   1.47837e-09 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:

       1Ap   -14.819149     2Ap    -0.976248     3Ap    -0.534045
       1App   -0.533186     4Ap    -0.339638

    Virtual:

       5Ap     0.005072     6Ap     0.034962     2App    0.035036
       7Ap     0.089759     8Ap     0.113558     3App    0.134620
       9Ap     0.134671    10Ap     0.169461     4App    0.169498
      11Ap     0.193429     5App    0.193675    12Ap     0.207388
      13Ap     0.306696     6App    0.319665    14Ap     0.330115
       7App    0.330183    15Ap     0.372804    16Ap     0.394143
       8App    0.394171     9App    0.426433    17Ap     0.426544
      18Ap     0.496383    19Ap     0.530978    10App    0.531450
      20Ap     0.658333    11App    0.692667    21Ap     0.692961
      22Ap     0.725184    23Ap     0.787072    12App    0.828871
      24Ap     0.837552    13App    0.838044    25Ap     0.891859
      14App    0.892131    26Ap     0.948626    15App    0.954762
      27Ap     0.954986    16App    1.004354    28Ap     1.020553
      17App    1.020716    29Ap     1.059845    18App    1.060092
      30Ap     1.097281    31Ap     1.134872    19App    1.135737
      32Ap     1.217908    33Ap     1.256436    20App    1.257636
      34Ap     1.496074    35Ap     1.634208    21App    1.635259
      22App    1.645091    36Ap     1.726835    37Ap     1.734060
      23App    1.734740    38Ap     1.869625    24App    1.894604
      39Ap     1.895043    25App    1.922060    40Ap     1.922836
      41Ap     2.121233    26App    2.214693    27App    2.232937
      42Ap     2.233925    28App    2.288278    43Ap     2.288892
      44Ap     2.313244    45Ap     3.184724    46Ap     3.357067
      29App    3.358506    47Ap     3.788945    30App    3.791293
      48Ap     3.804931    49Ap     3.957783    31App    3.958851
      32App    4.008523    33App    4.044058    50Ap     4.050021
      34App    4.052268    51Ap     4.134546    52Ap     4.153090
      35App    4.153732    53Ap     4.281663    54Ap     4.326653
      36App    4.328826    55Ap     4.479902    37App    4.535739
      56Ap     4.537064    57Ap     4.758429    38App    4.761317
      39App    4.806924    58Ap     4.846585    40App    4.847183
      59Ap     4.852472    60Ap     5.024442    41App    5.425674
      61Ap     5.428564    62Ap     5.493979    42App    5.650005
      63Ap     5.656241    64Ap     5.792429    43App    6.095473
      65Ap     6.100774    44App    6.175525    66Ap     6.371456
      45App    6.689084    67Ap     6.689587    68Ap     7.415202
      46App    7.422249    69Ap    16.716513

    Final Occupation by Irrep:
             Ap   App
    DOCC [     4,    1 ]

  @DF-RKS Final Energy:   -56.46059099435834

   => Energetics <=

    Nuclear Repulsion Energy =             11.9474317808183539
    One-Electron Energy =                 -99.6482974230888345
    Two-Electron Energy =                  35.0831019748610800
    DFT Exchange-Correlation Energy =      -3.8428273269489335
    Empirical Dispersion Energy =           0.0000000000000000
    VV10 Nonlocal Energy =                  0.0000000000000000
    Total Energy =                        -56.4605909943583413

Computation Completed


Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0037      Y:     0.0000      Z:    -0.8900

  Electronic Dipole Moment: [e a0]
     X:     0.0018      Y:     0.0000      Z:     0.2704

  Dipole Moment: [e a0]
     X:    -0.0020      Y:     0.0000      Z:    -0.6196     Total:     0.6196

  Dipole Moment: [D]
     X:    -0.0050      Y:     0.0000      Z:    -1.5749     Total:     1.5749


*** tstop() called on ca131 at Fri Jul 12 22:18:54 2019
Module time:
        user time   =      30.17 seconds =       0.50 minutes
        system time =       1.14 seconds =       0.02 minutes
        total time  =          3 seconds =       0.05 minutes
Total time:
        user time   =      30.17 seconds =       0.50 minutes
        system time =       1.14 seconds =       0.02 minutes
        total time  =          3 seconds =       0.05 minutes

*** tstart() called on ca131
*** at Fri Jul 12 22:18:54 2019

   => Loading Basis Set <=

    Name: (AUG-CC-PVTZ AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1   entry N          line   206 file /home/lnaden/miniconda3/envs/qca/share/psi4/basis/aug-cc-pvtz-ri.gbs
    atoms 2-4 entry H          line    30 file /home/lnaden/miniconda3/envs/qca/share/psi4/basis/aug-cc-pvtz-ri.gbs

         --------------------------------------------------------
                                  DF-MP2
              2nd-Order Density-Fitted Moller-Plesset Theory
                      RMP2 Wavefunction,  16 Threads

                Rob Parrish, Justin Turney, Andy Simmonett,
                   Ed Hohenstein, and C. David Sherrill
         --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (AUG-CC-PVTZ AUX)
    Blend: AUG-CC-PVTZ-RI
    Number of shells: 70
    Number of basis function: 244
    Number of Cartesian functions: 301
    Spherical Harmonics?: true
    Max angular momentum: 4

         --------------------------------------------------------
                         NBF =   115, NAUX =   244
         --------------------------------------------------------
           CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
           PAIRS       1       5       4     110     110       0
         --------------------------------------------------------

        -----------------------------------------------------------
         ==================> DF-MP2 Energies <====================
        -----------------------------------------------------------
         Reference Energy          =     -56.4605909943583413 [Eh]
         Singles Energy            =      -0.0000000000000000 [Eh]
         Same-Spin Energy          =      -0.0643396155609966 [Eh]
         Opposite-Spin Energy      =      -0.2226985414819575 [Eh]
         Correlation Energy        =      -0.2870381570429541 [Eh]
         Total Energy              =     -56.7476291514012985 [Eh]
        -----------------------------------------------------------
         ================> DF-SCS-MP2 Energies <==================
        -----------------------------------------------------------
         SCS Same-Spin Scale       =       0.3333333333333333 [-]
         SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
         SCS Same-Spin Energy      =      -0.0214465385203322 [Eh]
         SCS Opposite-Spin Energy  =      -0.2672382497783490 [Eh]
         SCS Correlation Energy    =      -0.2886847882986812 [Eh]
         SCS Total Energy          =     -56.7492757826570227 [Eh]
        -----------------------------------------------------------



    B2PLYP Energy Summary
    ---------------------
    DFT Reference Energy                  =   -56.4605909943583413
    Scaled MP2 Correlation                =    -0.0775003024015976
    @Final double-hybrid DFT total energy =   -56.5380912967599372


*** tstop() called on ca131 at Fri Jul 12 22:18:54 2019
Module time:
        user time   =       6.88 seconds =       0.11 minutes
        system time =       0.01 seconds =       0.00 minutes
        total time  =          0 seconds =       0.00 minutes
Total time:
        user time   =      37.07 seconds =       0.62 minutes
        system time =       1.15 seconds =       0.02 minutes
        total time  =          3 seconds =       0.05 minutes