| 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. |
| |
| |