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Author Topic: problems on run ccsd(t) on some benzene complexes  (Read 8230 times)

ztehrani

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problems on run ccsd(t) on some benzene complexes
« on: February 22, 2015, 12:01:30 AM »
Dear All,
Hi,
I`m trying run single point energy calculation for benzene+H-atom and benzene+proton complexes  at both of CCSD(t)/ aug-cc-pVQZ  and CCSD(t)/ aug-cc-pVTZ  level with TURBOMOLE V6.4, but I had output problems, it will be appreciated  if you help me to fix these problems
In benzene+H-atom at CCSD(t)/ aug-cc-pVQZ 
   *          OPTIMIZATION OF THE GROUND STATE CLUSTER AMPLITUDES           *
   **************************************************************************
     threshold for screening of BF intermediate: 0.97E-14
     start CCSD from scratch because restart not enabled
   Iter.   CCSD energy      Norm(Omega)    Norm(t1)  Norm(t2)     cpu    wall
   ...........................................................................
    1   -232.0885849171    0.3835334836     0.00000   0.66845 1644.12  201.96
    2   -232.1311763272    0.4939449270     0.08913   0.63423 1702.32  209.92
    3   -232.1633845432    0.8521039057     0.08934   0.65786 1718.85  211.90
    4   -232.1432955433    0.7587278218     0.09227   0.66052 1711.85  210.42
    5   -232.1665742270    1.2223047094     0.09575   0.66278 1719.62  212.16
    6   -232.1766625178    1.6301454083     0.09574   0.66277 1656.21  202.15
    7   -232.1716526622    1.8665838385     0.09569   0.66257 1741.03  214.09
    8   -232.1691785008    2.4504113689     0.09572   0.66258 1689.66  206.79
    9   -232.1803721973    3.3232453887     0.09571   0.66257 1705.53  209.42
   10   -232.1744089469    3.5902634578     0.09599   0.66268 1744.36  224.67
   11   -232.1783351006    3.7847133390     0.09607   0.66273 1824.53  228.68
   12   -232.1705890806    0.4180063201     0.10603   0.69270 1849.74  233.94
   13   -232.2326157217    0.6350095778     0.11093   0.70330 1831.12  231.56
   14   -232.2057744598    0.6264851417     0.11152   0.70619 1843.81  233.19
   15   -232.2296405319    0.9124126307     0.11190   0.70715 1885.24  238.85
   16   -232.1749008038    0.9210509451     0.11191   0.70723 1670.63  214.87
   17   -232.1836365590    0.8528836237     0.11186   0.70385 1687.95  211.42
   18   -232.1891194502    1.0357308590     0.11191   0.70350 1677.35  209.23
   19   -232.2108299203    1.2247070740     0.11191   0.70348 1639.47  203.75
   20   -232.2045888779    1.3632684028     0.11194   0.70319 1700.47  211.80
   21   -232.1981252597    1.3411099184     0.11199   0.70338 1713.07  209.89
   22   -232.2116466132    0.3880352342     0.11511   0.72281 1730.88  213.30
   23   -232.2829774612    0.6142088323     0.11671   0.73542 1754.02  214.43
   24   -232.3447905790    1.4195576573     0.11652   0.73204 1767.75  215.63
   25   -232.3546269304    1.8648062347     0.11697   0.73514 1764.47  215.25
   26   -232.3761227484    2.0037688173     0.11712   0.73674 1757.70  214.81
   27   -232.3737915461    2.2313942202     0.11707   0.73533 1753.57  214.45
   28   -232.3636743504    2.3229502776     0.11710   0.73542 1750.20  213.17
   29   -232.3599532187    2.3883169607     0.11715   0.73577 1743.35  212.15
   30   -232.4616965183    3.8299832107     0.11714   0.73568 1734.29  211.13
   31   -232.4351473826    3.7491435636     0.11714   0.73181 1758.60  215.03
   32   -232.2098501265    0.2771522117     0.11837   0.80075 1777.43  217.36
   33   -232.2425208576    0.2845411375     0.11925   0.81444 1749.14  213.77
   34   -232.2923779973    0.3582116450     0.11958   0.82397 1758.19  215.26
   35   -232.2763313618    0.5763302031     0.11961   0.82545 1735.94  211.29
   36   -232.1887637599    0.5283760807     0.11961   0.82556 1726.31  209.91
   37   -232.2457228436    0.5622083834     0.11962   0.82392 1743.00  213.05
   38   -232.0473917165    0.6637134515     0.11962   0.82407 1727.66  210.09
   39   -232.0534853962    0.7443483677     0.11956   0.81805 1750.81  214.24
   40   -232.0636892864    0.8232487821     0.11957   0.81784 1730.77  210.93
   41   -231.9735478480    1.0470801208     0.11957   0.81807 1730.71  210.30
   42   -232.0677367893    0.2112844350     0.11997   0.80250 1775.03  217.02
   43   -232.0418277132    0.3029797355     0.12024   0.79561 1759.54  215.16
   44   -232.0559966806    0.3538455381     0.12029   0.79296 1752.86  214.56
   45   -232.0595120099    0.6262060498     0.12030   0.79266 1756.76  214.10
   46   -232.0729682694    0.5627425979     0.12030   0.79254 1747.38  213.58
   47   -232.1027148093    0.4770499517     0.12031   0.79229 1710.31  209.33
   48   -232.0883538777    0.5883494622     0.12032   0.79390 1681.58  207.64
   49   -232.0325141236    0.7900730468     0.12031   0.79390 1667.96  205.65
   50   -232.0249312840    0.9998137045     0.12030   0.79681 1684.47  208.62


   CC equations did not converge within  50 iterations.   The program will quit.
I increased the number of iterations to 150 but it was not worked!
..  135   -232.0674134810    0.0000012481     0.11963   0.66244  214.94   23.61
  136   -232.0674134808    0.0000012467     0.11963   0.66244  213.43   23.50
  137   -232.0674134808    0.0000012460     0.11963   0.66244  214.81   23.64
  138   -232.0674134809    0.0000012461     0.11963   0.66244  206.91   22.80
  139   -232.0674134809    0.0000012460     0.11963   0.66244  213.79   23.52
  140   -232.0674134809    0.0000012460     0.11963   0.66244  214.34   23.56
  141   -232.0674134807    0.0000012462     0.11963   0.66244  214.26   23.50
  142   -232.0674134807    0.0000012349     0.11963   0.66244  219.15   24.06
  143   -232.0674134805    0.0000012248     0.11963   0.66244  217.09   23.78
  144   -232.0674134806    0.0000012227     0.11963   0.66244  216.21   23.76
  145   -232.0674134805    0.0000012236     0.11963   0.66244  216.72   23.85
  146   -232.0674134805    0.0000012230     0.11963   0.66244  215.96   23.74
  147   -232.0674134806    0.0000012226     0.11963   0.66244  215.25   23.66
  148   -232.0674134806    0.0000012228     0.11963   0.66244  214.55   23.64
  149   -232.0674134805    0.0000012225     0.11963   0.66244  217.18   23.89
  150   -232.0674134804    0.0000012218     0.11963   0.66244  215.25   23.74
   CC equations did not converge within 150 iterations.
   The program will quit.
 ========================
  internal module stack:
 ------------------------
    ricc2
    cc_solve_t0
 ========================
CC equations did not converge.
 ricc2 ended abnormally.

And in the case of another file Ii is terminated with following error:

reading orbital data $uhfmo_alpha  from file alpha .
orbital characterization : scfdump=300
  self consistent orbitals required
========================
  internal module stack:
 ------------------------
    ricc2
    riccmos
    riccmoinp
 ========================
faulty orbitals:$uhfmo_alpha
 ricc2 ended abnormally.
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antti_karttunen

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Re: problems on run ccsd(t) on some benzene complexes
« Reply #1 on: February 22, 2015, 09:51:05 AM »
Hi,

It seems that the convergence of the CC iterations is extremely slow. One reason to this could be the aug-cc-pVQZ basis set with very diffuse functions. Perhaps you could test the segmented Karlsruhe basis sets, which are anyway much faster when using TURBOMOLE? For example, def2-QZVPPD could be a very reasonable choice to test.

Best,
Antti
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ztehrani

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Re: problems on run ccsd(t) on some benzene complexes
« Reply #2 on: February 23, 2015, 12:05:42 AM »
Dear Antti,

Thank you so much for your reply. I have to use aug-cc-pVTZ because I want to report CCSD(t)/CBS result at aug-cc-pVTZ level. Do you have other suggestion in this case? and what do you think about these errors:
========================
  internal module stack:
 ------------------------
    ricc2
    riccmos
    riccmoinp
 ========================
faulty orbitals:$uhfmo_alpha
 ricc2 ended abnormally.

and

 ========================
  internal module stack:
 ------------------------
    ricc2
    ccsdint
 ========================

 Error in doublesinfo_symsetup: irrmo/lam wrong!
 ricc2 ended abnormally.

Sincerely,

Zahra
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Arnim

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Re: problems on run ccsd(t) on some benzene complexes
« Reply #3 on: February 23, 2015, 09:50:43 AM »
Hi Zahra,

regarding the convergence problem one could try similar tricks as for SCF convergence problems with diffuse basis functions (http://www.turbo-forum.com/index.php/topic,401.0.html). I.e. trying not the neglect too many integrals.
Therefore, set this in control:
$scftol 1d-18
$ricc2
  lindep = 20

The second problem looks like some inconsistency, maybe due to a restart. A new, clean set up of the calculation could fix that.

Cheers,
Arnim
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ztehrani

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Re: problems on run ccsd(t) on some benzene complexes
« Reply #4 on: February 23, 2015, 11:33:02 PM »
Dear Arnim,

Thanks a lot. I'll try to use your suggestion.

Best wishes

Zahra
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christof.haettig

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Re: problems on run ccsd(t) on some benzene complexes
« Reply #5 on: September 25, 2015, 02:18:05 PM »
The lindep keyword has no effect on ground state CCSD and CCSD(T) calculations (if run without F12).
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