run ccsdt error

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Just Got Here
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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://www.nwchem-sw.org/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://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:                                                                                                                                                                                                                                                                
ccsdt_t3_8_5_1 2
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:

Forum Vet
Threads 10
Posts 1632
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
Threads 1
Posts 2
Thank you very much.

Forum Regular
Threads 59
Posts 283
This calculation is very hardware-dependent.
Edited On 3:44:49 AM PDT - Mon, Jul 9th 2018 by Xiongyan21

Forum Regular
Threads 59
Posts 283
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.
Edited On 10:42:21 PM PST - Wed, Jan 16th 2019 by Xiongyan21

Just Got Here
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deleted
Edited On 9:34:26 AM PDT - Wed, Jul 18th 2018 by Pavn

Forum Regular
Threads 59
Posts 283
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.
Edited On 7:34:10 PM PST - Sat, Jan 19th 2019 by Xiongyan21

Forum Regular
Threads 59
Posts 283
It is a pleasure to use today released GAMESS2018R3 binary for macOS to try the method for CH.
Edited On 10:42:59 PM PST - Wed, Jan 16th 2019 by Xiongyan21


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