Subject: Re: CCL:large 2-electron files on IBM RS6000; small suggestion

From: [email-masked] (Michael Frisch)
Date: Fri, 30 Sep 94 09:20:47 EDT

(mail to [email-masked] bounced, so I send this to the list)
    
    To: [email-masked]
    Subject: Re:  CCL:Gaussian92 run time problem under AIX 3.2.5
    
My email directly to criscuo also bounced.  The main point in reply to this
problem is that Gaussian 92 with SCF=Direct should use NO disk space at all
for the integral file and should be compute bound.  The problems described
are only posible if the user is not in fact doing direct SCF and will go
away once this is used.  Worrying about how to store big integral files is
beside the point; even jobs which produce less than 2 GBytes of integrals
will use less CPU as well as less elapsed time with SCF=Direct.  In fact,
since direct SCF is automatically converted to in-core if the integrals fit,
there really isn't any size of calculation with should be run with
conventional SCF on an RS/6000.

Mike Frisch

-------