CCSD(T) calculation with fraction occupation numbers

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Hi,

I would like to compute the energy of a spherically symmetric carbon atom as reference atomic energy.
In DFT I would define a fractional occupation and this works fine.
However, when I do this in combination with a TCE task for a CCSD(T) calculation, I get many NANs.
Is there a way I can get this to work ?

Many thanks !

Best,
Jaap


Here is a minimal version of my input

start c
title "carbon"
echo

geometry units angstrom noautoz noautosym
  C  0.00000000000000      0.00000000000000      0.00000000000000
  symmetry c1
end

basis
 * library 6-31+g*
end

dft
  print "final vectors analysis"
  fon partial 3 electrons 2.0 filled 2
  xc hfexch
end

tce
  dft 
  ccsd(t)
end

task tce energy




And the output

argument  1 = input.nw
 


============================== echo of input deck ==============================
start c
title "carbon"
echo

geometry units angstrom noautoz noautosym
  C  0.00000000000000      0.00000000000000      0.00000000000000
  symmetry c1
end

basis
 * library 6-31+g*
end

dft
  print "final vectors analysis"
  fon partial 3 electrons 2.0 filled 2
  xc hfexch
end

tce
  dft
  ccsd(t)
end

task tce energy

================================================================================


                                         
                                         
 
 
             Northwest Computational Chemistry Package (NWChem) 6.1.1
             --------------------------------------------------------
 
 
                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352
 
                              Copyright (c) 1994-2012
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute
 
             NWChem is an open-source computational chemistry package
                        distributed under the terms of the
                      Educational Community License (ECL) 2.0
             A copy of the license is included with this distribution
                              in the LICENSE.TXT file
 
                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were developed at the
            EMSL at Pacific Northwest National Laboratory, a multiprogram
            national laboratory, operated for the U.S. Department of Energy
            by Battelle under Contract Number DE-AC05-76RL01830. Support
            for this work was provided by the Department of Energy Office
            of Biological and Environmental Research, Office of Basic
            Energy Sciences, and the Office of Advanced Scientific Computing.


           Job information
           ---------------

    hostname      = int1.cartesius.surfsara.nl
    program       = nwchem
    date          = Mon Nov 21 22:21:11 2016

    compiled      = Thu_May_16_10:50:54_2013
    source        = /scratch-local/tmp.KMlejPjj72/nwchem-6.1.1-src
    nwchem branch = 6.1.1
    input         = input.nw
    prefix        = c.
    data base     = ./c.db
    status        = startup
    nproc         =        1
    time left     =     -1s



           Memory information
           ------------------

    heap     =   13107201 doubles =    100.0 Mbytes
    stack    =   13107201 doubles =    100.0 Mbytes
    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
    total    =   52428802 doubles =    400.0 Mbytes
    verify   = yes
    hardfail = no 


           Directory information
           ---------------------
 
  0 permanent = .
  0 scratch   = .
 
 
 
 
                                NWChem Input Module
                                -------------------
 
 
                                      carbon
                                      ------

 Scaling coordinates for geometry "geometry" by  1.889725989
 (inverse scale =  0.529177249)

 
 
                             Geometry "geometry" -> ""
                             -------------------------
 
 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
 
  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 C                    6.0000     0.00000000     0.00000000     0.00000000
 
      Atomic Mass 
      ----------- 
 
      C                 12.000000
 

 Effective nuclear repulsion energy (a.u.)       0.0000000000

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000
 
 
            XYZ format geometry
            -------------------
     1
 geometry
 C                     0.00000000     0.00000000     0.00000000
 
  library name resolved from: environment
  library file name is: </hpc/sw/nwchem-6.1.1-intel-impi/data/libraries/>
  


 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 *                          6-31+g*                   on all atoms 


  xc_inp: hfexch multiplicative factor not found.
 
                                 NWChem DFT Module
                                 -----------------
 
 
                                      carbon
 
 
                      Basis "ao basis" -> "ao basis" (cartesian)
                      -----
  C (Carbon)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  3.04752490E+03  0.001835
  1 S  4.57369510E+02  0.014037
  1 S  1.03948690E+02  0.068843
  1 S  2.92101550E+01  0.232184
  1 S  9.28666300E+00  0.467941
  1 S  3.16392700E+00  0.362312
 
  2 S  7.86827240E+00 -0.119332
  2 S  1.88128850E+00 -0.160854
  2 S  5.44249300E-01  1.143456
 
  3 P  7.86827240E+00  0.068999
  3 P  1.88128850E+00  0.316424
  3 P  5.44249300E-01  0.744308
 
  4 S  1.68714400E-01  1.000000
 
  5 P  1.68714400E-01  1.000000
 
  6 S  4.38000000E-02  1.000000
 
  7 P  4.38000000E-02  1.000000
 
  8 D  8.00000000E-01  1.000000
 


 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 C                          6-31+g*                  8       19   4s3p1d


  Caching 1-el integrals 
 
            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     1
          No. of electrons :     6
           Alpha electrons :     3
            Beta electrons :     3
          Charge           :     0
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations:  30
          AO basis - number of functions:    19
                     number of shells:     8
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04
 
              XC Information
              --------------
                     Hartree-Fock (Exact) Exchange  1.000          
 
          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters         30 iters            30 iters 

 
      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho: 1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul: 1.00D-08

 
      Superposition of Atomic Density Guess
      -------------------------------------
 
 Sum of atomic energies:         -37.66349163
 
      Non-variational initial energy
      ------------------------------

 Total energy =     -37.307831
 1-e energy   =     -50.396409
 2-e energy   =      13.088579
 HOMO         =      -0.078504
 LUMO         =      -0.078504
 
   Time after variat. SCF:      0.0
     FON applied
     tr(P*S):    0.6000000E+01
   Time prior to 1st pass:      0.0
     FON applied
     tr(P*S):    0.6000000E+01

 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct =  0.0% #cached =100.0%


 Integral file          = ./c.aoints.0
 Record size in doubles =    65536    No. of integs per rec  =    43688
 Max. records in memory =        2    Max. records in file   = ********
 No. of bits per label  =        8    No. of bits per value  =       64


           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       12.97            12974726
          Stack Space remaining (MW):       13.11            13107002

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1    -37.3308286450 -3.73D+01  9.72D-03  2.32D-02     0.0
     FON applied
     tr(P*S):    0.6000000E+01
 d= 0,ls=0.5,diis     2    -37.3347878085 -3.96D-03  2.44D-03  2.49D-03     0.0
     FON applied
     tr(P*S):    0.6000000E+01
 d= 0,ls=0.5,diis     3    -37.3359033348 -1.12D-03  3.00D-04  3.62D-05     0.0
     FON applied
     tr(P*S):    0.6000000E+01
 d= 0,ls=0.5,diis     4    -37.3359334454 -3.01D-05  2.53D-04  1.31D-05     0.0
     FON applied
     tr(P*S):    0.6000000E+01
 d= 0,ls=0.5,diis     5    -37.3359487900 -1.53D-05  1.48D-04  4.69D-06     0.0
     FON applied
     tr(P*S):    0.6000000E+01
 d= 0,ls=0.5,diis     6    -37.3359562970 -7.51D-06  1.04D-04  2.10D-06     0.0
     FON applied
     tr(P*S):    0.6000000E+01
 d= 0,ls=0.5,diis     7    -37.3359597130 -3.42D-06  7.03D-05  9.90D-07     0.0
     FON applied
     tr(P*S):    0.6000000E+01
 d= 0,ls=0.5,diis     8    -37.3359612063 -1.49D-06  4.51D-05  5.10D-07     0.0
     FON applied
     tr(P*S):    0.6000000E+01
 d= 0,ls=0.5,diis     9    -37.3359618574 -6.51D-07  2.94D-05  2.38D-07     0.0
     FON applied
     tr(P*S):    0.6000000E+01
 d= 0,ls=0.5,diis    10    -37.3359621395 -2.82D-07  1.91D-05  1.02D-07     0.0
     FON applied
     tr(P*S):    0.6000000E+01
 d= 0,ls=0.5,diis    11    -37.3359622585 -1.19D-07  1.24D-05  4.34D-08     0.0
     FON applied
     tr(P*S):    0.6000000E+01
 d= 0,ls=0.5,diis    12    -37.3359623087 -5.02D-08  8.03D-06  1.85D-08     0.0
     FON applied
     tr(P*S):    0.6000000E+01


         Total DFT energy =      -37.335962329892
      One electron energy =      -49.836947051407
           Coulomb energy =       17.113636239181
    Exchange-Corr. energy =       -4.612651517666
 Nuclear repulsion energy =        0.000000000000

 Numeric. integr. density =        0.000000000000

     Total iterative time =      0.0s


 
                       DFT Final Molecular Orbital Analysis
                       ------------------------------------
 
 Vector    1  Occ=2.000000D+00  E=-1.149522D+01
              MO Center=  6.1D-18, -3.1D-17,  1.1D-17, r^2= 2.7D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     1      0.996611  1 C  s          
 
 Vector    2  Occ=2.000000D+00  E=-7.890989D-01
              MO Center= -5.3D-16,  8.9D-16, -4.3D-16, r^2= 8.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.548387  1 C  s                  2      0.540074  1 C  s          
     1     -0.230254  1 C  s          
 
 Vector    3  Occ=6.666667D-01  E=-1.333291D-01
              MO Center=  2.6D-19, -1.2D-15,  3.1D-16, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      0.527212  1 C  py                 8      0.431896  1 C  py         
    12      0.232746  1 C  py         
 
 Vector    4  Occ=6.666667D-01  E=-1.333291D-01
              MO Center=  2.5D-15,  2.5D-17,  1.0D-15, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.505677  1 C  px                 7      0.414168  1 C  px         
    11      0.223604  1 C  px                 5      0.195534  1 C  pz         
     9      0.160149  1 C  pz         
 
 Vector    5  Occ=6.666667D-01  E=-1.333291D-01
              MO Center= -4.4D-17, -1.4D-16,  2.8D-16, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.489527  1 C  pz                 9      0.400940  1 C  pz         
    13      0.216463  1 C  pz                 3     -0.202180  1 C  px         
     7     -0.165593  1 C  px         
 
 Vector    6  Occ=0.000000D+00  E= 9.661162D-02
              MO Center= -1.3D-14, -2.7D-14,  8.0D-15, r^2= 7.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      1.429811  1 C  s                  6     -0.879663  1 C  s          
 
 Vector    7  Occ=0.000000D+00  E= 1.376010D-01
              MO Center= -4.7D-17,  2.8D-14, -7.3D-15, r^2= 8.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.106223  1 C  py                 8     -0.496204  1 C  py         
    13     -0.287101  1 C  pz                 4     -0.250644  1 C  py         
 
 Vector    8  Occ=0.000000D+00  E= 1.376010D-01
              MO Center=  1.1D-14,  6.0D-16,  2.4D-15, r^2= 8.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.111379  1 C  px                 7     -0.498685  1 C  px         
    13      0.257230  1 C  pz                 3     -0.251994  1 C  px         
 
 Vector    9  Occ=0.000000D+00  E= 1.376010D-01
              MO Center=  9.2D-16, -1.0D-15, -3.8D-15, r^2= 8.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13      1.075826  1 C  pz                 9     -0.482733  1 C  pz         
    12      0.278859  1 C  py                11     -0.266123  1 C  px         
     5     -0.243933  1 C  pz         
 
 Vector   10  Occ=0.000000D+00  E= 8.301595D-01
              MO Center=  1.7D-17, -1.4D-14,  3.6D-15, r^2= 2.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      1.333661  1 C  py                 4     -1.069829  1 C  py         
    12     -0.507220  1 C  py                 9     -0.346129  1 C  pz         
     5      0.277655  1 C  pz         
 
 Vector   11  Occ=0.000000D+00  E= 8.301595D-01
              MO Center= -9.8D-16, -1.8D-17, -4.4D-17, r^2= 2.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      1.376804  1 C  px                 3     -1.104437  1 C  px         
    11     -0.523628  1 C  px         
 
 Vector   12  Occ=0.000000D+00  E= 8.301595D-01
              MO Center= -1.4D-16,  1.0D-15,  4.0D-15, r^2= 2.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      1.332672  1 C  pz                 5     -1.069035  1 C  pz         
    13     -0.506844  1 C  pz                 8      0.345800  1 C  py         
     4     -0.277392  1 C  py         
 
 Vector   13  Occ=0.000000D+00  E= 9.333498D-01
              MO Center=  7.6D-16,  1.2D-14, -8.1D-15, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      2.471411  1 C  s                  2     -1.677811  1 C  s          
    10     -0.866111  1 C  s          
 
 Vector   14  Occ=0.000000D+00  E= 1.892987D+00
              MO Center= -9.9D-17,  2.2D-17,  8.3D-17, r^2= 6.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    14      0.864961  1 C  dxx               19     -0.810351  1 C  dzz        
    18     -0.420735  1 C  dyz        
 
 Vector   15  Occ=0.000000D+00  E= 1.892987D+00
              MO Center= -7.4D-19,  5.1D-17,  2.0D-16, r^2= 6.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      1.674422  1 C  dxz               15      0.434682  1 C  dxy        
 
 Vector   16  Occ=0.000000D+00  E= 1.892987D+00
              MO Center= -2.2D-17,  4.1D-16, -3.4D-16, r^2= 6.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      1.506747  1 C  dyz               17      0.419516  1 C  dyy        
    19     -0.419307  1 C  dzz               15      0.155765  1 C  dxy        
 
 Vector   17  Occ=0.000000D+00  E= 1.892987D+00
              MO Center=  1.3D-16,  2.5D-17, -1.9D-17, r^2= 6.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    15      1.669251  1 C  dxy               16     -0.433012  1 C  dxz        
 
 Vector   18  Occ=0.000000D+00  E= 1.892987D+00
              MO Center= -8.0D-17,  2.8D-16, -1.2D-16, r^2= 6.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.905338  1 C  dyy               18     -0.729463  1 C  dyz        
    14     -0.499997  1 C  dxx               19     -0.405340  1 C  dzz        
 
 Vector   19  Occ=0.000000D+00  E= 4.196659D+00
              MO Center=  2.6D-17, -9.8D-17,  4.3D-17, r^2= 7.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      3.123767  1 C  s                 14     -1.787783  1 C  dxx        
    17     -1.787783  1 C  dyy               19     -1.787783  1 C  dzz        
     6      1.132946  1 C  s                  1     -0.447545  1 C  s          
    10     -0.316663  1 C  s          
 

 Parallel integral file used       1 records with       0 large values

                   NWChem Extensible Many-Electron Theory Module
                   ---------------------------------------------
 
              ======================================================
                   This portion of the program was automatically
                  generated by a Tensor Contraction Engine (TCE).
                  The development of this portion of the program
                 and TCE was supported by US Department of Energy,
                Office of Science, Office of Basic Energy Science.
                      TCE is a product of Battelle and PNNL.
              Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
              ======================================================
 
                                      carbon
 
 
            General Information
            -------------------
      Number of processors :     1
         Wavefunction type : Restricted Kohn-Sham
          No. of electrons :     6
           Alpha electrons :     3
            Beta electrons :     3
           No. of orbitals :    38
            Alpha orbitals :    19
             Beta orbitals :    19
        Alpha frozen cores :     0
         Beta frozen cores :     0
     Alpha frozen virtuals :     0
      Beta frozen virtuals :     0
         Spin multiplicity : singlet 
    Number of AO functions :    19
       Number of AO shells :     8
        Use of symmetry is : off
      Symmetry adaption is : off
         Schwarz screening : 0.10D-07
 
          Correlation Information
          -----------------------
          Calculation type : Coupled-cluster singles & doubles w/ perturbation           
   Perturbative correction : (T)                                                         
            Max iterations :      100
        Residual threshold : 0.10D-06
     T(0) DIIS level shift : 0.00D+00
     L(0) DIIS level shift : 0.00D+00
     T(1) DIIS level shift : 0.00D+00
     L(1) DIIS level shift : 0.00D+00
     T(R) DIIS level shift : 0.00D+00
     T(I) DIIS level shift : 0.00D+00
   CC-T/L Amplitude update :  5-th order DIIS
                I/O scheme : Global Array Library
        L-threshold : 0.10D-06
        EOM-threshold : 0.10D-06
 no EOMCCSD initial starts read in
 TCE RESTART OPTIONS
 READ_INT:   F
 WRITE_INT:  F
 READ_TA:    F
 WRITE_TA:   F
 READ_XA:    F
 WRITE_XA:   F
 READ_IN3:   F
 WRITE_IN3:  F
 
            Memory Information
            ------------------
          Available GA space size is      26214039 doubles
          Available MA space size is      26213008 doubles
 
 Maximum block size        20 doubles

 tile_dim =     16

 Block   Spin    Irrep     Size     Offset   Alpha
 -------------------------------------------------
   1    alpha     a      3 doubles       0       1
   2    beta      a      3 doubles       3       1
   3    alpha     a     16 doubles       6       3
   4    beta      a     16 doubles      22       3

 Global array virtual files algorithm will be used

 Parallel file system coherency ......... OK

 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct =  0.0% #cached =100.0%


 Integral file          = ./c.aoints.0
 Record size in doubles =    65536    No. of integs per rec  =    43688
 Max. records in memory =        2    Max. records in file   = ********
 No. of bits per label  =        8    No. of bits per value  =       64

 
 Fock matrix recomputed
 1-e file size   =              361
 1-e file name   = ./c.f1              
 Cpu & wall time / sec            0.0            0.0
 
 tce_ao2e: fast2e=1
 half-transformed integrals in memory
 
 2-e (intermediate) file size =          356307
 2-e (intermediate) file name = ./c.v2i
 Cpu & wall time / sec            0.0            0.0
 
 tce_mo2e: fast2e=1
 2-e integrals stored in memory
 
 2-e file size   =           228290
 2-e file name   = ./c.v2              
 Cpu & wall time / sec            0.0            0.0
 do_pt =  F
 do_lam_pt =  F
 do_cr_pt =  F
 do_lcr_pt =  F
 do_2t_pt =  F
 T1-number-of-tasks                     1
 
 t1 file size   =               48
 t1 file name   = ./c.t1              
 t1 file handle =       -999
 T2-number-of-boxes                     2
 
 t2 file size   =             4608
 t2 file name   = ./c.t2              
 t2 file handle =       -996

 CCSD iterations
 -----------------------------------------------------------------
 Iter          Residuum       Correlation     Cpu    Wall    V2*C2
 -----------------------------------------------------------------
    1************************************     0.0     0.0     0.0
    2************************************     0.0     0.0     0.0
    3          Infinity******************     0.0     0.0     0.0
    4               NaN******************     0.0     0.0     0.0
    5               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                     5                     5
    6               NaN               NaN     0.0     0.0     0.0
    7               NaN               NaN     0.0     0.0     0.0
    8               NaN               NaN     0.0     0.0     0.0
    9               NaN               NaN     0.0     0.0     0.0
   10               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    10                     5
   11               NaN               NaN     0.0     0.0     0.0
   12               NaN               NaN     0.0     0.0     0.0
   13               NaN               NaN     0.0     0.0     0.0
   14               NaN               NaN     0.0     0.0     0.0
   15               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    15                     5
   16               NaN               NaN     0.0     0.0     0.0
   17               NaN               NaN     0.0     0.0     0.0
   18               NaN               NaN     0.0     0.0     0.0
   19               NaN               NaN     0.0     0.0     0.0
   20               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    20                     5
   21               NaN               NaN     0.0     0.0     0.0
   22               NaN               NaN     0.0     0.0     0.0
   23               NaN               NaN     0.0     0.0     0.0
   24               NaN               NaN     0.0     0.0     0.0
   25               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    25                     5
   26               NaN               NaN     0.0     0.0     0.0
   27               NaN               NaN     0.0     0.0     0.0
   28               NaN               NaN     0.0     0.0     0.0
   29               NaN               NaN     0.0     0.0     0.0
   30               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    30                     5
   31               NaN               NaN     0.0     0.0     0.0
   32               NaN               NaN     0.0     0.0     0.0
   33               NaN               NaN     0.0     0.0     0.0
   34               NaN               NaN     0.0     0.0     0.0
   35               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    35                     5
   36               NaN               NaN     0.0     0.0     0.0
   37               NaN               NaN     0.0     0.0     0.0
   38               NaN               NaN     0.0     0.0     0.0
   39               NaN               NaN     0.0     0.0     0.0
   40               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    40                     5
   41               NaN               NaN     0.0     0.0     0.0
   42               NaN               NaN     0.0     0.0     0.0
   43               NaN               NaN     0.0     0.0     0.0
   44               NaN               NaN     0.0     0.0     0.0
   45               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    45                     5
   46               NaN               NaN     0.0     0.0     0.0
   47               NaN               NaN     0.0     0.0     0.0
   48               NaN               NaN     0.0     0.0     0.0
   49               NaN               NaN     0.0     0.0     0.0
   50               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    50                     5
   51               NaN               NaN     0.0     0.0     0.0
   52               NaN               NaN     0.0     0.0     0.0
   53               NaN               NaN     0.0     0.0     0.0
   54               NaN               NaN     0.0     0.0     0.0
   55               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    55                     5
   56               NaN               NaN     0.0     0.0     0.0
   57               NaN               NaN     0.0     0.0     0.0
   58               NaN               NaN     0.0     0.0     0.0
   59               NaN               NaN     0.0     0.0     0.0
   60               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    60                     5
   61               NaN               NaN     0.0     0.0     0.0
   62               NaN               NaN     0.0     0.0     0.0
   63               NaN               NaN     0.0     0.0     0.0
   64               NaN               NaN     0.0     0.0     0.0
   65               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    65                     5
   66               NaN               NaN     0.0     0.0     0.0
   67               NaN               NaN     0.0     0.0     0.0
   68               NaN               NaN     0.0     0.0     0.0
   69               NaN               NaN     0.0     0.0     0.0
   70               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    70                     5
   71               NaN               NaN     0.0     0.0     0.0
   72               NaN               NaN     0.0     0.0     0.0
   73               NaN               NaN     0.0     0.0     0.0
   74               NaN               NaN     0.0     0.0     0.0
   75               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    75                     5
   76               NaN               NaN     0.0     0.0     0.0
   77               NaN               NaN     0.0     0.0     0.0
   78               NaN               NaN     0.0     0.0     0.0
   79               NaN               NaN     0.0     0.0     0.0
   80               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    80                     5
   81               NaN               NaN     0.0     0.0     0.0
   82               NaN               NaN     0.0     0.0     0.0
   83               NaN               NaN     0.0     0.0     0.0
   84               NaN               NaN     0.0     0.0     0.0
   85               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    85                     5
   86               NaN               NaN     0.0     0.0     0.0
   87               NaN               NaN     0.0     0.0     0.0
   88               NaN               NaN     0.0     0.0     0.0
   89               NaN               NaN     0.0     0.0     0.0
   90               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    90                     5
   91               NaN               NaN     0.0     0.0     0.0
   92               NaN               NaN     0.0     0.0     0.0
   93               NaN               NaN     0.0     0.0     0.0
   94               NaN               NaN     0.0     0.0     0.0
   95               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                    95                     5
   96               NaN               NaN     0.0     0.0     0.0
   97               NaN               NaN     0.0     0.0     0.0
   98               NaN               NaN     0.0     0.0     0.0
   99               NaN               NaN     0.0     0.0     0.0
  100               NaN               NaN     0.0     0.0     0.0
 MICROCYCLE DIIS UPDATE:                   100                     5
 ------------------------------------------------------------------------
 ccsd_energy_loc: maxiter exceeded      101
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
    25: task tce energy
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 This type of error is most commonly associated with calculations not reaching 
 convergence criteria
 ------------------------------------------------------------------------
 For more information see the NWChem manual at 
 http://www.nwchem-sw.org/index.php/NWChem_Documentation


 For further details see manual section: 

Gets Around
Threads 24
Posts 83
Hi

Using CCSD(T) upon the DFT is meaningless.
Also try spherical basis.

best, Vladimir.

Gets Around
Threads 1
Posts 144
While in general CCSD(T) upon DFT is not a well-defined theory, in this particular case that is not the problem because the requested XC function is simply the HF exchange, making the DFT calculation exactly equivalent to the HF calculation. The much bigger issue here is that CCSD(T) with a reference wave function with fractional occupation numbers is not a well-defined theory regardless of whether you are using DFT or HF.

If you remove the fon keyword from your input, your calculation will run without issue.

Gets Around
Threads 33
Posts 138
Dear Dr. Sean

If the DFT group is deleted, the calculation finishes,


but the original input produces no results.


Very Best Regards!
Edited On 10:38:27 PM PDT - Sun, Jun 18th 2017 by Xiongyan21


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