Subject: helium density with Gaussian

From: Tanja van Mourik <t.vanmourik %x% ucl.ac.uk>
Date: Tue, 31 May 2005 16:08:14 +0100 (BST)

Dear CCL'ers,

I am trying to calculate the CISD density for a He atom using Gaussian:

#CISD/GEN Density=Current

I manage this without problems for basis sets up to aug-cc-pV5Z. However, 
when using aug-cc-pV6Z, I get the error message:

 Not enough memory in GToLag:
 JobTyp=1 LenV=   104425222 NeedRS= 441 LenG=   16653 MaxRS=     300
 short by     2421675 words.
 Error termination via Lnk1e in /export/home/disk1/tvm/G03/g03/l1111.exe at Tue Apr 26 17:02:25 2005.

I increased the requested memory from 800Mb to as much as 7000Mb, but 
I keep getting the same error message (with exactly the same amount of 
"missing" words -  2421675 words).

Has anyone encountered similar problems when calculating densities?

I am using Gaussian03, Revision B.04. The same error happens on a 
Sun V880 server and an Intel Xeon cluster. 

I also tried Gaussian 98 on a Pentium 4/Xeon cluster, but I get the same 
error message, with the same amount of missing words (2494995) 
irrespective of whether I request 800Mb or 1800Mb memory.

Does anyone have any idea how to solve this problem?

Best wishes,

Tanja
-- 
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   Tanja van Mourik                                                
   Royal Society University Research Fellow
   Chemistry Department 
   University College London  phone:  +44 (0)20-7679-4663      
   20 Gordon Street          e-mail: work: T.vanMourik %x% ucl.ac.uk 
   London WC1H 0AJ, UK               home: tanja %x% van-mourik.me.uk

   http://www.chem.ucl.ac.uk/people/vanmourik/index.html
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