Subject: G94: MP2 problem

From: Dominik Horinek <[email-masked]>
Date: Tue, 27 Jan 1998 21:58:35 +0100

Hello, 

I have a problem with Gaussian94, Rev. D.4 on a Cray J90.
The problem occurs during a single point MP2 calculation on a doublet
state. A calculation on a system containing OClO and one Ne atom runs
properly. However, the same calculation, but with two Ne atoms crashes.
The error output is:

 .
 .
 .

 JobTyp=2 Pass  1:  I=   1 to  18.
                   PickT4: no shell combinations can fit!
 NKLS2p=          12 NKLS2=          12 MaxCom=          11
 Error termination via Lnk1e in /usr/local/gaussian/bin/l906.exe.

I already sent a message to [email-masked], but I got no reply. In
the CCl archive I found a similar posting. There the problem was
'solved' by using an older Gaussian version. Any help how to get my
version running? Does it run with a newer version?

Thanks for help, 

Dominik

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Dominik Horinek
Institut fuer physikalische und theoretische Chemie
Universitaet Regensburg
Universitaetsstr. 31, 93053 Regensburg, Deutschland
email: [email-masked] 
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