Subject: Summary: Answers to G94 dimens. error

From: [email-masked] (Maricel Torrent)
Date: Mon, 9 Mar 98 22:04:07 -0800

Dear CCLers,

     Thank you for answering the question I made a couple of days
ago. Hope the summary of answers helps others as well!

         Maricel

%%%%%%%%%%%%%%%%%%%%%% My original question %%%%%%%%%%%%%%%%%%%%%%%%%%%

     Dear CCLers,

     I am running a G94 calculation on a SG Origin-2000 for a system
having 287 basis functions. The job aborts in the link l301 with the
following message:

////////////////////////////////////////////////////////////////////////

 There are   287 symmetry adapted basis functions of A   symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   287 basis functions      541 primitive gaussians
    64 alpha electrons       64 beta electrons
       nuclear repulsion energy      1257.0632962667 Hartrees.
 NBasis is       287 maximum for raffinetti integral format is       255.
 Dimensioning error detected by BadBas.

////////////////////////////////////////////////////////////////////////

   In order to avoid this error I have tried using the regular integral
format for the two-electron integrals (NoRaff) instead of the default
(the Raffenetti format). However, the maximum keeps being 255.

   Also, I have tried increasing the size of the integral buffer to
300000 words, but it does not make any change either.

   Do you know how to deal with this situation? Thanks in advance for your
comments.

      Maricel

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