CCL: UCCSD(T) converge failure in Molpro

[Kirk Peterson <kipeters[A]wsu.edu>]

 Sent to CCL by: Kirk Peterson [kipeters^^wsu.edu]
 Dear Chongwen,
the first thing to check is to make sure your preceding HF calculation
 actually converged correctly.  If it did,
 you can try some level shifts in the CCSD and increase the maximum
 number of iterations:
 uccsd(t);shift,1,1;maxit,50
 regards,
 Kirk Peterson
 On Nov 5, 2008, at 8:08 AM, Chongwen Zhou cwzhou2008[*]gmail.com wrote:
>  Sent to CCL by: "Chongwen  Zhou" [cwzhou2008(_)gmail.com]
>  Dear all,
> I have used Molpro to calculate the single point energy and i have
>  the problem in the UCCSD(T) converge failure, will you please help
>  me to fix it?
>  Thank you! Here are the out put error:
> ----------------------------------------------------------------------------in
>   put parameter:
>  basis=6-31G*
>  rhf;occ,35,7; closed, 35,6;wf,83,2,1
>  basis=6-311G**
>  rhf;start,2100.2
>  uccsd(t)
> ----------------------------------------------------------------------------out
>   put error:
>  ----------------------------------------------------------------------------
> Molecular orbitals read from record     2101.2  Type=RHF/CANONICAL
>  (state 1.2)
>  Reference energy:                   -532.30235055
> ITER.       NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY
>  CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
>    1      1.61195173    -1.73182281  -534.03417335    -1.73182281
>  -0.07287962  0.53D-01  0.15D-01  0  0  3062.65
>    2      1.68195323    -1.79220325  -534.09455379    -0.06038044
>  -0.01842482  0.10D-01  0.74D-02  0  0  6005.00
>    3      1.73720225    -1.79380215  -534.09615269    -0.00159890
>  -0.01269131  0.25D-01  0.36D-02  1  1  8882.75
>    4      1.74936296    -1.80150469  -534.10385524    -0.00770254
>  -0.00345213  0.60D-02  0.60D-03  2  2 11774.91
>    5      1.81152809    -1.80804067  -534.11039122    -0.00653598
>  -0.00315197  0.61D-02  0.78D-03  3  3 14692.16
>    6      1.88503935    -1.81178521  -534.11413576    -0.00374454
>  -0.00324563  0.87D-02  0.41D-03  4  4 17611.24
>    7      1.85384549    -1.81153750  -534.11388804     0.00024772
>  -0.00296057  0.73D-02  0.44D-03  5  5 20539.96
>    8      1.83439705    -1.81300422  -534.11535477    -0.00146673
>  -0.00220738  0.51D-02  0.40D-03  6  6 23482.55
>    9      1.85405345    -1.81537618  -534.11772673    -0.00237196
>  -0.00149209  0.28D-02  0.29D-03  6  1 26423.76
>   10      1.95892378    -1.81987512  -534.12222567    -0.00449894
>  -0.00092289  0.15D-02  0.23D-03  6  3 29354.48
>   11      2.11076168    -1.82439648  -534.12674703    -0.00452136
>  -0.00053304  0.63D-03  0.17D-03  6  4 32245.01
>   12      2.20121549    -1.82555904  -534.12790958    -0.00116256
>  -0.00036151  0.35D-03  0.15D-03  6  2 35160.93
>   13      2.26396634    -1.82615436  -534.12850490    -0.00059532
>  -0.00023924  0.29D-03  0.10D-03  6  4 38051.29
>   14      2.33837186    -1.82681419  -534.12916474    -0.00065983
>  -0.00011993  0.15D-03  0.42D-04  6  1 40950.60
>   15      2.38512527    -1.82725039  -534.12960094    -0.00043620
>  -0.00007441  0.94D-04  0.24D-04  6  3 43862.87
>   16      2.43029190    -1.82765349  -534.13000404    -0.00040310
>  -0.00004492  0.52D-04  0.16D-04  6  2 46772.32
>   17      2.44876353    -1.82781471  -534.13016525    -0.00016121
>  -0.00002726  0.33D-04  0.98D-05  6  6 49694.77
>   18      2.47732177    -1.82819812  -534.13054866    -0.00038341
>  -0.00001612  0.20D-04  0.52D-05  6  1 52580.99
>   19      2.49004481    -1.82835552  -534.13070606    -0.00015740
>  -0.00001084  0.13D-04  0.41D-05  6  5 55526.91
>   20      2.50164782    -1.82846386  -534.13081440    -0.00010834
>  -0.00000765  0.99D-05  0.26D-05  6  4 58414.69
>   21      2.51043092    -1.82858326  -534.13093380    -0.00011940
>  -0.00000545  0.86D-05  0.16D-05  6  6 61321.42
>   22      2.51374168    -1.82860028  -534.13095082    -0.00001702
>  -0.00000516  0.90D-05  0.15D-05  6  1 64236.78
>   23      2.51566907    -1.82860958  -534.13096013    -0.00000931
>  -0.00000542  0.11D-04  0.14D-05  6  4 67162.91
>   24      2.51494657    -1.82862637  -534.13097691    -0.00001679
>  -0.00000491  0.87D-05  0.14D-05  6  6 70075.07
>   25      2.51968844    -1.82870819  -534.13105873    -0.00008182
>  -0.00000343  0.42D-05  0.13D-05  6  5 73004.63
>   26      2.52845538    -1.82881742  -534.13116797    -0.00010924
>  -0.00000187  0.20D-05  0.76D-06  6  3 75926.59
>   27      2.52935793    -1.82885586  -534.13120640    -0.00003843
>  -0.00000078  0.84D-06  0.29D-06  6  2 78873.86
>   28      2.53104366    -1.82886172  -534.13121227    -0.00000586
>  -0.00000055  0.48D-06  0.23D-06  6  3 81769.43
>   29      2.53098482    -1.82886734  -534.13121788    -0.00000562
>  -0.00000033  0.32D-06  0.11D-06  6  4 84670.98
>  Norm of t1 vector:      0.70652678      S-energy:
>  -0.04046689      T1 diagnostic:  0.07563985
>  Norm of t2 vector:      0.82445805      P-energy:    -1.78840044
>                                          Alpha-Beta:  -1.36626002
>                                          Alpha-Alpha: -0.21295090
>                                          Beta-Beta:   -0.20918953
>  ?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
>  Spin contamination <S**2-Sz**2-Sz>     0.03110801
> ----------------------------------------------------------------------------Will
>   you please help me?
>  Thank you so much!
>  Sincerely,
>  Zhou
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