run ccsdt error
Just Got Here
7:54:49 PM PDT - Tue, Jun 19th 2018
I use ccsdt method to run the tce task, while there is an error which I couldn't handle it. Could you give me some help?
The input file like this:
start cl-cl

title "Cl2F, cc-pVDZ basis, SCF optimized geometry"

geometry noautosym
Cl 0.0000 0.5582 0.0000
Cl 8.0000 0.5582 0.0000
end

basis
Cl library cc-pVDZ
end

SCF

  triplet

  ROHF

END



TCE

  SCF

  CCSDT

END

TASK TCE ENERGY

the error results show:
CCSDT iterations
--------------------------------------------------------

Iter          Residuum       Correlation     Cpu    Wall

--------------------------------------------------------

ccsdt_t3_8_5_1                   2

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:                                                                                                                                                                                                                                                                

ccsdt_t3_8_5_1                   2

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:                                                                                                                                                                                                                                                                

ccsdt_t3_8_5_1                   2

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0:

Forum Vet
10:22:31 AM PDT - Wed, Jun 20th 2018
Please use the following input

start cl-cl

title "Cl2F, cc-pVDZ basis, SCF optimized geometry"

memory stack 900 mb heap 200 mb global 4300 mb

geometry  #noautosym
 symmetry c2v
 Cl      0. -4.0000    0.5582
 Cl      0.  4.0000    0.5582
end

basis
 Cl library cc-pVDZ
end

SCF
    triplet
    ROHF
    END

TCE
 SCF
 CCSDT
END

TASK TCE ENERGY

Just Got Here
1:40:22 AM PDT - Thu, Jun 21st 2018
Thank you very much.

Forum Vet
7:41:48 AM PDT - Fri, Jun 22nd 2018
This calculation is very hardware-dependent.

Forum Vet
5:06:46 PM PDT - Fri, Jun 22nd 2018
I have modified the input and made the calculation converge at the 25th step with the default tce convergence threshold, i.e., 1.000E-07, using HP Linux workstation.

...
Iterations converged
CCSDT correlation energy / hartree =       ...

CCSDT total energy / hartree       =    ...



Singles contributions



Doubles contributions
...

                                    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



                                     AUTHORS

                                     -------

         E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,

      T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,

       J. Hammond, J. Autschbach, 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, V. Konjkov,

           D. Mejia-Rodriguez, 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, 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. 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.
I have discarded the log and all the related files, because I am not interested in it.

Just Got Here
10:33:33 AM PDT - Wed, Jul 18th 2018
deleted

Forum Vet
11:23:10 PM PDT - Tue, Aug 7th 2018
Just officially released GAMESS 2018 R2 source code, which requires compilation, has implemented ROHF active-space triples, which perhaps could be full CCSDT, and complementary CC(t,3) for CCSDt, both of which, together with previously programmed ROHF CR-CC(2,3), are powerful and relatively economic, when compared with CCSDT, tools to reproduce the correlations in ground state biradicals and bond breaking situations. Of course the above three accurate ground state calculations can be carried out for an RHF reference. CC(t,3) and CR-CC(2,3) have several variants from the crudest to the full considerations of the triple perturbative denominators, and various results can be obtained during one run, respectively, from which one can choose as needed. Actually. CC(t,3) energies can only be obtained following a CCSDt calculation in GAMESS.
Professor Piecuch's group from Michigan State University contributes to these new coupled cluster methods, evaluated and assembled into GAMESS by Professor Gordon's group.

MRCC methods in NWCHEM are also powerful implements for this area.

Remarkably and impressevely, in NWCHEM, there have been the parallel implements of RHF, ROHF and UHF full CCSDT and CCSDTQ, wonderfully benchmarkble, and active-space CCSDt, having several variants, too.

I will try the compilation.

Forum Vet
10:05:14 PM PST - Sun, Jan 13th 2019
It is a pleasure to use today released GAMESS2018R3 binary for macOS to try the method for CH.


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