FCI bug?

[Kirk Peterson]

Hi, 

if I had to guess, I would say you've ran out of disk space.

best wishes,

Kirk

------------------------------------------------------------------------------
Kirk A. Peterson
Associate Professor              Affiliate Senior Research Scientist
Department of Chemistry     &    Theory, Modeling, and Simulation
2710 University Dr.              Environmental Molecular Sciences Laboratory
Washington State University      Pacific Northwest National Laboratory
Richland, WA 99352               P.O. Box 999, Mail Stop K8-91

Office: (509) 376-2023, (509) 372-7282
Fax:    (509) 376-0420
kirk.peterson at pnl.gov
http://www.tricity.wsu.edu/~kipeters/
------------------------------------------------------------------------------

> I have been trying to run the Bauschlicher-Taylor H2O DZP FCI calculation.
> The program crashes with the error
> 0Hamiltonian diagonaliser entered at time      0.68
> wrabsf: Error in writing to file T1400020327.TMP (unit 14), 28232704 words
> at word offset 1024
>  
>  ERROR EXIT
> 
> Any ideas? Help is greatly appreciated,
> 
> Garnet Chan
> 
> My input is
> memory,150,m
>  geomtyp=xyz
>  geometry={ang,
>  3
>  h2o
>  O 0 0 0
>  H 0.790689766 0 0.612217330
>  H -0.790689766 0 0.612217330}
>  basis={
>  s,H ,0.192384000E+02,0.289872000E+01,0.653472000E+00,0.177552000E+00
>  c,1.3, 0.328280000E-01, 0.231204000E+00, 0.817226000E+00
>  c,4.4, 0.100000000E+01
>  p,H ,0.080000000E+01
>  c,1.1, 0.100000000E+01
>  
>  !
>  
>  ! OXYGEN       (9s,5p) -> [4s,2p]
>  
>  ! OXYGEN       (1d)
>  s,O
> ,0.781700000E+04,0.117600000E+04,0.273200000E+03,0.811700000E+02,0.271800000E+02,0.341400000E+01,0.953200000E+01,0.939800000E+00,0.284600000E+00
>  c,1.6, 0.203100000E-02, 0.154360000E-01, 0.737110000E-01,
> 0.247606000E+00, 0.611832000E+00, 0.241205000E+00
>  c,7.7, 0.100000000E+01
>  c,8.8, 0.100000000E+01
>  c,9.9, 0.100000000E+01
>  p,O
> ,0.351800000E+02,0.790400000E+01,0.230500000E+01,0.717100000E+00,0.213700000E+00
>  c,1.4, 0.195800000E-01, 0.124200000E+00, 0.394714000E+00, 0.627375000E+00
>  c,5.5, 0.100000000E+01
>  d,O ,1.200000000E+00
>  c,1.1, 0.100000000E+01}
>  hf
>  fci
>  wf,10,1;core,1;
>  ---;
> 
> 


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