[molpro-user] about uccsd(t)

rachel.crespo at uam.es rachel.crespo at uam.es
Tue Jan 1 15:46:13 GMT 2008


Hello, 
I tried to do some uccsd(t) and program shows the following error: 
 
 ?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
 ? Error
 ? No convergence
 ? The problem occurs in uccsd
 
I tried to change the number of iteractions but I can do it. 

In some cases the calculation stop with the same message but the energies 
seem to be converged.

 Molecular orbitals read from record     2101.2  Type=RHF/CANONICAL (state 1.3)

 Reference energy:                   -151.02674419

 ITER.       NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1 
    VAR(S)    VAR(P)  DIIS     TIME
   1      1.10652013    -0.40621346  -151.43295766    -0.40621346    -0.01204771
 0.20D-02  0.29D-02  0  0     3.12
   2      1.12043540    -0.41711143  -151.44385562    -0.01089796    -0.00245905
 0.40D-03  0.11D-02  0  0     5.43
   3      1.13191752    -0.42085086  -151.44759505    -0.00373943    -0.00141089
 0.69D-03  0.84D-03  1  1     7.81
   4      1.14094146    -0.42250484  -151.44924903    -0.00165398    -0.00134180
 0.54D-03  0.11D-02  2  2    10.17
   5      1.14799318    -0.42319320  -151.44993739    -0.00068836    -0.00149710
 0.62D-03  0.15D-02  3  3    12.53
   6      1.13883010    -0.42352327  -151.45026746    -0.00033007    -0.00087778
 0.48D-03  0.43D-03  4  4    14.90
   7      1.16022921    -0.42532839  -151.45207258    -0.00180512    -0.00090843
 0.11D-02  0.27D-03  5  5    17.27
   8      1.15441332    -0.42499680  -151.45174099     0.00033159    -0.00089342
 0.10D-02  0.27D-03  6  6    19.71
   9      1.15592658    -0.42508336  -151.45182756    -0.00008657    -0.00089985
 0.10D-02  0.27D-03  6  6    22.16
  10      1.15536614    -0.42505194  -151.45179613     0.00003142    -0.00089764
 0.10D-02  0.27D-03  6  6    24.59
  11      1.15559689    -0.42506493  -151.45180912    -0.00001298    -0.00089854
 0.10D-02  0.27D-03  6  6    26.97
  12      1.15550667    -0.42505986  -151.45180405     0.00000507    -0.00089819
 0.10D-02  0.27D-03  6  6    29.25
  13      1.15554275    -0.42506189  -151.45180608    -0.00000203    -0.00089833
 0.10D-02  0.27D-03  6  6    31.71
  14      1.15552846    -0.42506108  -151.45180528     0.00000080    -0.00089827
 0.10D-02  0.27D-03  6  6    34.12
  15      1.15553414    -0.42506140  -151.45180560    -0.00000032    -0.00089830
 0.10D-02  0.27D-03  6  6    36.39
  16      1.15553189    -0.42506128  -151.45180547     0.00000013    -0.00089829
 0.10D-02  0.27D-03  6  6    38.65
  17      1.15553278    -0.42506133  -151.45180552    -0.00000005    -0.00089829
 0.10D-02  0.27D-03  6  6    41.11
  18      1.15553243    -0.42506131  -151.45180550     0.00000002    -0.00089829
 0.10D-02  0.27D-03  6  6    43.41
  19      1.15553257    -0.42506131  -151.45180551    -0.00000001    -0.00089829
 0.10D-02  0.27D-03  6  6    45.76
  20      1.15553251    -0.42506131  -151.45180550     0.00000000    -0.00089829
 0.10D-02  0.27D-03  6  6    48.22
  21      1.15553254    -0.42506131  -151.45180551     0.00000000    -0.00089829
 0.10D-02  0.27D-03  6  6    50.48
  22      1.15553253    -0.42506131  -151.45180551     0.00000000    -0.00089829
 0.10D-02  0.27D-03  6  6    52.80
  23      1.15553253    -0.42506131  -151.45180551     0.00000000    -0.00089829
 0.10D-02  0.27D-03  6  6    55.18
  24      1.15553253    -0.42506131  -151.45180551     0.00000000    -0.00089829
 0.10D-02  0.27D-03  6  6    57.53
  25      1.15553253    -0.42506131  -151.45180551     0.00000000    -0.00089829
 0.10D-02  0.27D-03  6  6    59.91
  26      1.15553253    -0.42506131  -151.45180551     0.00000000    -0.00089829
 0.10D-02  0.27D-03  6  6    62.28
  27      1.15553253    -0.42506131  -151.45180551     0.00000000    -0.00089829
 0.10D-02  0.27D-03  6  6    64.61
  28      1.15553253    -0.42506131  -151.45180551     0.00000000    -0.00089829
 0.10D-02  0.27D-03  6  6    66.96
  29      1.15553253    -0.42506131  -151.45180551     0.00000000    -0.00089829
 0.10D-02  0.27D-03  6  6    69.40

 Norm of t1 vector:      0.01808503      S-energy:    -0.00002606      T1
diagnostic:  0.02453513
                                                                       D1
diagnostic:  0.08525490
 Norm of t2 vector:      0.13744750      P-energy:    -0.42503525
                                         Alpha-Beta:  -0.34111493
                                         Alpha-Alpha: -0.04324839
                                         Beta-Beta:   -0.04067193

 ?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
 ? Error
 ? No convergence
 ? The problem occurs in uccsd


 What can I do in these cases?
 
 Best regards
 Rachel
 
 

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