[molpro-user] MRCI failure

[Constantine Koukounas]

Dear Molpro list,
while performing a multireference internally contracted CI calculation, I get the following "strange" error message, without an obvious
reason, at least to me

************************************************************************************************************************
 Diagonal Coupling coefficients finished.               Storage: 1132301 words, CPU-Time:      1.09 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  353324 words, CPU-time:      0.04 seconds.

  ITER. STATE  ROOT      NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000 -1480.84309862     0.00000000    -0.55174185  0.30D-01  0.79D-01     4.48
    2     1     1     1.07953579    -0.47281466 -1481.31591327    -0.47281466    -0.01102905  0.24D-02  0.11D-02    68.80
    3     1     1     1.07990890    -0.48305912 -1481.32615773    -0.01024446    -0.00057436  0.12D-03  0.71D-04   133.09
    4     1     1     1.08369770    -0.48376774 -1481.32686635    -0.00070862    -0.00006158  0.19D-04  0.57D-05   197.52
    5     1     1     1.08476547    -0.48383858 -1481.32693720    -0.00007084    -0.00000645  0.18D-05  0.61D-06   261.93
 lndx,aa,l                   413   14515.0000000000                        24
 integral_offset,aa    49291.0000000000        14515.0000000000
 integral_offset+aa    63806.0000000000
 cached_offset=   49297.0000000000
 cached_length=                 1237
 cached_offset+cached_length=   50534.0000000000

 Integral Matrix Directory
Index  Offset  Length
    1       0       6
    2       6       7
    3      13       8
    4      21       9
    5      30      10
    6      40      10
    7      50      10
    8      60      11
    9      71      11
   10      82      12
   11      94      12
.
.
.
16420 8316542    1748
16421 8318290    1519
16422 8319809    2632
16423 8322441    1685
16424 8324126    2800
16425 8326926    1728
16426 8328654    2789
16427 8331443    1551
16428 8332994    2624
16429 8335618    1640
16430 8337258    2625
 ? Error
 ? Programming error: cache load
 ? The problem occurs in AO_Integral_Matrix_Get

 GA ERROR fehler
****************************************************************************************************************************

Any help would be really apreciated.
Constantine


-- 
Constantine Koukounas
National and Kapodistrian University of Athens
Department of Chemistry
Laboratory of Physical Chemistry
PO Box 64004, 157 10 Zografou
Athens-Greece
---
tel	:+(30210)7274551, 7274569
fax	:+(30210)7274752
e-mail	:kkoukoun at chem.uoa.gr