Subject: GAMESS frequency calc

From: Darren Andrews <[email-masked]>
Date: Thu, 21 May 1998 15:28:50 +0100

Dear all,

I am trying to calculate the vibrational frequencies (RUNTYP=HESSIAN) of a
large hetero dimer (368 basis functions) with C1 symmetry using GAMESS US.
I calculate the SCF using the direct keyword, yet it writes out the MO
integrals, gets stuck at the 2Gb limit (strictly there are 25.6Gb's of
integrals!!) and falls over (unexpected EOF after the Direct integral
transformation).

Does anybody know what the problem is (i.e. why it writes the integrals out
when I ask for a direct SCF) and more importantly a solution.  Will
Gaussian handle things better?

Cheers,

Darren Andrews.

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

[email-masked]

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