Subject: Help with GAUSSIAN needed

From: Jan Hrusak <[email-masked]>
Date: Tue, 24 Jun 1997 09:05:33 +-200

Hi netters,

during the MP2 frequency calculation with the GAUSSIAN program I met the following message.

ANorm=     .1103152993D+01
 E2=        -.5957255286D+00 EUMP2=        -.15668679072567D+03
                   PickT4: no shell combinations can fit!
 NKLS2p=          18 NKLS2=          18 MaxCom=          11
 Error termination via Lnk1e in /usr/local/g94/l1111.exe.
 Job cpu time:  0 days  8 hours 18 minutes  1.8 seconds.

What does it mean and how to come around ?
The geometry optimization at the same level worked till the end.

Jan

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From: "Dr. Craig Wilson" <[email-masked]>
Date: Tue, 24 Jun 1997 11:09:39 +0100 (British Summer Time)

> The geometry optimization at the same level worked till the end.

I have come across this problem myself, and I have also seen it posted 
to the list at least twice. On both occasions I have supplied an 
answer, and pointed out that I got that answer from [email-masked].

Try both slightly increasing, and slightly decreasing the amount of 
memory the job uses. One of those should work.

Craig Wilson
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| Dr. Craig Wilson		  | 	    [email-masked] |
| School of Chemistry,            |				       |
| University of Bristol, BRISTOL, |  Tel: [+44] (0)117 928 9000 x 4711 |
| BS8 1TS, UK 		 	  |  Fax: [+44] (0)117 925 1295	       |
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