Subject: Error with G03 cubegen utility

From: "Daniel Tackley CBE-ASG" <daniel.tackley<<at>>intertek.com>
Date: Fri, 8 Oct 2004 07:18:25 -0600

Hi,
 
I am trying to generate molecular orbitals (HOMO and LUMO initially) using the cubegen utility which ships with G03. On running the utility using the following command line:
 
cubegen 0 mo=HOMO input.fch HOMO.cub 0 h
 
I get the following error:
 
DecCub-RdMO allocation failure: iend,mxcore = 8820000 6289358
Error termination via Lnk1e at .......
Segmentation fault
 
The molecule that I have optimised is quite large (192 atoms, 2100 basis function, 3738 primitive gaussians).
 
I am running G03 version B5 and have tried the same command on both a 32-bit linux install and a 64-bit IRIX install with the same error.
 
Does anyone have any ideas as to what the error may be due and how to correct it. My initial thought was memory allocation and so I tried changing the initial 0 in the command line but this had no effect at all (no differences were seen when running th top command at the same time to monitor memory allocation etc.).
 
Thanks for your help,
 
Daniel Tackley 
 
--
Dr Daniel Tackley
Computational Chemistry Group
Intertek ASG
PO Box 42
Hexagon House
Blackley
Manchester, M9 8ZS, UK
Tel:  +44 (0)161 721 2541
Fax:  +44 (0)161 721 1654
Email:  daniel.tackley<<at>>intertek.com <mailto:daniel.tackley<<at>>intertek.com> 
 
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