Subject: An ONIOM question

From: Naseem Ramsahye <[email-masked]>
Date: Fri, 7 Dec 2001 13:58:26 +0000

Hi,

I am a Phd Student at the Royal Institution in London.  I am using 
G98 to do some calcs on large zeolite clusters, using the ONIOM scheme.
The scheme i'm using is ONIOM(B3LYP/6-31G**:AM1)

However, in a couple of my calcs, I alway get the same error:
 Process number   1 did not complete successfully.
 Error termination via Lnk1e in /usr/local/opt/g98/l502.exe.

This usually occurs after 166 cycles, and gives the UNIX error: 
 pm_create: Arg list too long
 Could not create MLD: Not enough space

Do you know what this is?  I don't think I'm out of disk quota.

I was wondering if it may be my system... I am treating the high level
part at B3LYP (about 40 atoms), and the other part at AM1... I have successfully used this
scheme before with a very similar system, in fact the only thing that's 
different here is that the system is slightly bigger.  Also, I have usually
treated the terminating hydrogen atoms as being fixed, and at the medium level.

This time, four of the hydrogens are at the higher level, but still fixed.

Would this cause a problem?

I'd be grateful for any help you can give.
Thanks for you help.

Best Regards
Naseem 
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Naseem A. Ramsahye
Research Student, DFRL
Royal Institution of Great Britain, 21 Albemarle Street, LONDON W1S 4BS
Tel: 020 7409 2992  
Email: [email-masked]     Website: http://www.ri.ac.uk/DFRL      
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