[molpro-user] Reg: Molpro Users

[Ganga Periyasamy]

Dear Molpro Users,
 I have some problem and dont know how to solve it. I would like to
 know how many atoms we can handle in molpro. I tried to use for 20
 atoms and everything went smoothly. ..But now i am trying to use for
 51 atoms and the calculations are failing with the below error
 message..and dont know what to do? Could you please kindly help me
 with that. I have attached the input for your kind suggestions.

 Thank you
 Ganga

  Contracted 2-electron integrals neglected if value below      1.0D-13
  AO integral compression algorithm  1   Integral accuracy      1.0D-13

      34690.564 MB (compressed) written to integral file ( 29.9%)

      Node minimum: 8523.612 MB, node maximum: 8786.018 MB


  NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 3929854512.     BUFFER
 LENGTH:  32768
  NUMBER OF SEGMENTS: 124  SEGMENT LENGTH:   31999984      RECORD
 LENGTH: 131072

  Memory used in sort:      32.16 MW

  ERROR WRITING        32768 WORDS AT OFFSET 1343291392. TO FILE24
  IMPLEMENTATION=eaf  FILE HANDLE=     3  IERR= -1999
  ? Error
  ? I/O error
  ? The problem occurs in writew

 But i am defining 40 GB disk and

> **, LiH full ci
> memory,5000, m
> file,2,/home/gperiyas/wfu/trp.wfu
> gprint,orbitals,basis,civector,distance
> geomtyp=xyz
> geometry
>  51
> trpacat four state
>  C                 -3.56570932   -0.28531217    0.30964996
>  C                 -4.13828839    0.45362487   -0.76346713
>  C                 -4.88075743   -0.15753320   -1.77838521
>  C                 -5.05038340   -1.53424931   -1.71129820
>  C                 -4.49434633   -2.28575935   -0.65877112
>  C                 -3.75677930   -1.67632228    0.34585996
>  C                 -2.89349930    0.66368292    1.16259502
>  C                 -3.08509835    1.89609001    0.58668798
>  H                 -5.31396349    0.41677784   -2.58930827
>  H                 -5.62024244   -2.03899636   -2.48305426
>  H                 -4.64223632   -3.35933044   -0.63843512
>  H                 -3.32875125   -2.27313331    1.14319002
>  H                 -2.73893034    2.86275809    0.92154500
>  N                 -3.82364740    1.78456198   -0.57500612
>  C                 -4.24556346    2.88085406   -1.42494518
>  H                 -3.82003045    3.80861314   -1.04374515
>  H                 -3.89639643    2.73515906   -2.45129226
>  H                 -5.33584354    2.97511603   -1.43481218
>  C                 -2.13887123    0.40944292    2.43507512
>  H                 -2.17140526    1.30142799    3.06534717
>  H                 -2.61331724   -0.39610915    3.00626716
>  C                 -0.63543910    0.04796994    2.26947011
>  C                  0.09428092    1.14460304    1.49635605
>  H                 -0.18708507    0.06325095    3.26762918
>  C                  0.00768399   -1.59571017    0.45547797
>  C                  0.30661198   -0.41444307   -0.47119811
>  H                 -0.60966809   -0.28163409   -1.06423115
>  N                 -0.41024505   -1.28025116    1.70673506
>  H                 -0.63552804   -2.08001323    2.28424611
>  N                  0.58674297    0.80778903    0.28065995
>  H                  1.07383499    1.55522310   -0.19668708
>  O                  0.21779090    2.25808313    1.98576409
>  O                  0.11195803   -2.75037126    0.06870194
>  C                  1.44748608   -0.74454607   -1.45636918
>  H                  1.14863108   -1.65567414   -1.97743822
>  H                  1.47918206    0.04918400   -2.21037824
>  C                  2.80813919   -0.91071804   -0.84128113
>  C                  3.28900726   -2.02901811   -0.20765908
>  C                  3.86889124    0.06644906   -0.80491413
>  H                  2.79816124   -2.97316620   -0.03053507
>  C                  4.96645134   -0.52762095   -0.12513708
>  N                  4.58063935   -1.80335606    0.22785595
>  H                  5.15168441   -2.47375210    0.71406198
>  C                  6.17024842    0.14835613    0.08503194
>  C                  6.27413639    1.44431023   -0.40171110
>  H                  7.19500646    1.99686830   -0.25465809
>  C                  5.20427429    2.05232825   -1.08641015
>  H                  5.32016925    3.06401833   -1.45811518
>  C                  4.01004222    1.37704217   -1.29168717
>  H                  6.99704247   -0.32002688    0.60803498
>  H                  3.20215914    1.85941218   -1.83289421
> end
> basis=6-31+G*
> cartesian
> {hf;
> print,orbitals=9;
> orbital,2100.2}
>
>
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