Subject: Big Frequency Calcs. with little resources

From: Darren Andrews <[email-masked]>
Date: Thu, 9 Jul 1998 11:02:33 +0100

Does anybody know how to calculate frequencies with large systems, i.e.,
about 380 basis functions at the HF level with limited file sizes?  I have
a linux box with a max file size of 2Gb, and also 512M of RAM.  If I use
GAMESS(US) to calculate the frequencies it craps out at the 2Gb file limit
(I guess it has to write all the integrals to disk first) even though I ran
a direct calculation.  I tried G92 on an SGI, because I was told it would
handle the direct calculation without writing big files to disk first, but
it just kind of stopped with no explanation after a few days.

Anyone have a solution?

Darren Andrews.

PostGraduate Student,
School of Chemistry,
University of Leeds,
Leeds.
LS2 9JT.
England.

[email-masked]

Tel: 0113 233 6594.
Fax: 0113 233 6565.