Subject: CCL: Freq calculation, software limitation?

From: Ian Hovell <HOVELL)at(cetem.gov.br>
Date: Wed, 11 Jun 2003 09:48:44 -0300

Dear CCLers,
I am carrying out a frequency calculation on a large molecule, 150 atoms
using G98w, and HF/3-21g* method and level respectively.
It is writing out the AO integrals to the *.rwf files which I have set up.
Altogether I have set up 7 rwf files each of 36MW in size. The calculation
runs out of stipulated *.rwf file space. Which means that my calculation is
trying to generate more than  12.9 GB of data. I have stipulated an 8th. rwf
file which it has not used so I am assuming that the limit of rwf files one
can use in the route statement is 7. Have I really reached the limit of G98w
capabilities or is there a way round this?

TIA

Ian Hovell - Ph.D. 
NUCLEO DE MODELAGEM MOLECULAR-NMM 
Centro de Tecnologia Mineral - CETEM 
Ministerio da Cijncia e da Tecnologia- MCT 
Avenida Ipj, No 900 - Cidade Universitaria 
Ilha do Fundco Rio de Janeiro RJ Brasil 
CEP 21941-590 
tel 00 55 (xx) 3865 - 7216 
Fax 00 55 (xx) 22602837 ou 2290-4286 
e-mail hovell)at(cetem.gov.br