Subject: Re: CCL:DE2Siz in DoE2D error

From: "Alex. A. Granovsky" <gran !=! classic.chem.msu.su>
Date: Thu, 12 May 2005 22:36:49 +0400

Dear Ken,

for single-point MP2 energy calculations try to use PC GAMESS.
It has state-of-the-art parallel MP2 implementation with extremely 
low memory demands, which was tested on systems with up to 4000 
basis functions and on clusters of up to 64 nodes. 

Best regards,
Alex Granovsky,
the PC GAMESS project.

----- Original Message ----- 
From: <khunter !=! mta.ca>
To: <CHEMISTRY !=! ccl.net>
Sent: Wednesday, May 11, 2005 7:31 PM
Subject: CCL:DE2Siz in DoE2D error

> The following error arises when attempting to model semi-large systems with 
> MP2 with Gaussian 03 on a Linux cluster.   
> 
> 
> Disk-based method using O(N**2) memory for 10 occupieds at a time.
>  Estimated scratch disk usage=          -1 words.
>  Inconsistency from DE2Siz in DoE2D.
> 
> 
> Changing the memory, disk space, and %rwf appear to have no affect.  Any 
> assisstance on how to correct this error would be greatly appreaciated.
> 
> Ken Hunter
> Mount Allison University
> 
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