Subject: vibrational analysis using hyperchem

From: Ian Hovell <[email-masked]>
Date: Wed, 2 Apr 2003 08:58:13 -0300

Dear CCLers,
I have recently come across a problem. I have a molecule which is fairly
large which I have carried out an single point abinitio analysis using
direct SCF calculation Hyperchem states that it is using 787 basis functions
(I'm using 3-21g basis set) and 1296 primative gausians in the calculations.
This seems to run without any problems and took a little over 4 days.
Afterwards I ran a vibrational analysis which seems to have come to a halt
after 10 days computing, although stated to the contary by the computer, and
for two days now has remained on its final (50) iteration. Will it finish?
The log file does not give me any help. Is there anything which I can do? I
have written to the support people at Hyperchem but they have not replied.
I am using a Pentium IV with 768 MB ram and 80 GB of hard disk space.

Ian Hovell - Ph.D. 
NUCLEO DE MODELAGEM MOLECULAR-NMM 
Centro de Tecnologia Mineral - CETEM 
Ministerio da Ciência e da Tecnologia- MCT 
Avenida Ipê, No 900 - Cidade Universitaria 
Ilha do Fundão Rio de Janeiro RJ Brasil 
CEP 21941-590 
tel 00 55 (xx) 3865 - 7216 
Fax 00 55 (xx) 22602837 ou 2290-4286 
e-mail [email-masked]