[molpro-user] STACK TRACE: SEWARD

[Glen Jenness]

Dear users,
I encounted something rather odd recently while doing a DFT calculation on
circumcoronene (C54H18)-water.

While using Molpro2008 I get the following error right after it calculates
teh S eigenvalues:

STACK TRACE:

 SEWARD                            0.00      0.01
  INPUT                            0.00      0.00
   SOCTL                           0.00      0.00
  iSO_.gt.nMamn
 nMamn=                  2000

For my basis set I'm using aug-cc-pVTZ(-f)/vtz(-f) for the inner 24
carbons/out carbons&hydrogens with a full avtz on the water (total of
about 1750 basis functions).  I have Molpro setup with the default limts
(200 atoms, 2000 basis functions, 3000 virtual orbitals etc.) and my
system is well within these values.

Furthermore, if I run the same job with Molpro2006, it proceeds onto the
SCF without any problems (my Molpro2006 is also configured with the same
defaults).

My first thought is that I may have to many basis functions, but as I just
mentioned this runs fine in 2006 with the same default limits.

Out of curiosity I threw the error into Google and go a hit from this
list-in that post it seems to be a memory related issue.  However I know
that memory here isn't a problem-I ran the job with 4GB of memory, and
then tried 8GB, 12GB and 15GB and got the same results with 2008.  All of
them started the SCF just fine with 2006.  For reference, the system I'm
running is dual quad-core Xeons with 32GB of RAM available.

If anyone can shed any light on this it'd be greatly appreciated.  I
included both my input and my failed output with 2008.

Thanks,
Glen Jenness
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