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Common Error Messages
 
Inconsistency from DE2Siz in DoE2D
Increase memory and limit disk usage using the "maxdisk" command
 
Inaccurate quadrature in CalDSu

(i) This is often due to a failure in determining the guess wave function (in link 401). The default guess in G03 is the Harris functional. This can be changed to the default in G98 using "Guess=Indo".
(ii) This often occurs when using "Bq" atoms and the "Gen" basis set keyword since there are no integration grid points on the ghost atoms and so the basis functions on the ghost atoms are poorly integrated. Potential solutions:
1. Add "Guess=INDO" to command line.
2. Define the ghost atoms indicating what atom they replace (i.e., C-Bq, H-Bq, ...). This option also has the advantage that you do not have to use the "gen" keyword because the program knows to assign, for example, the C aug-cc-pvtz basis set to a Bq center labeled with C-Bq.
3. Do the counterpoise calculation using the keyword, which does #2 by default. This should not use more disk space than the calculation performed doing the individual steps by hand.

 
PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda
Increase the amount of memory (use freqmem to determine the amount to use!) OR check to make sure that "l" was included in %nprocl=4 (since if "l" was not included then the computer is trying to run a parallel job over SMP machines)
 

Error #1 in AlGdDF

Increase the amount of memory using "%mem=" keyword.

Consistency failure #2 in CalDSu

Error typically occurs with DFT. Try a denser grid with the "integral" keyword

 
PickT4: no shell combinations can fit!

This typically indicates memory problems. Increase the amount of memory requested with the %mem keyword.

 

 

   
 
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Maintained by S.Wetmore
June 13, 2006