Subject: Summary: Gaussian 94 opt+freq

From: "Michael Probst" <[email-masked]>
Date: Mon, 4 Dec 1995 11:53:10 +0000

Hi !
A while ago I posted a question regarding the fact that
a Gaussian 94 job which contained optimization and
frequency calculation in the same deck did not give the
same energy at the end of the optimization step and in 
the frequency step.

It turned out that there was a bug in Gaussian 94 which used
the aug-cc..... basis set as requested in the optimization step but
'forgot' the 'aug' and used the cc-.... basis set in the frequency 
step.
I was told by Gaussian that this bug was known and has been corrected
in new g94 releases (I used SGI-G94rev.B.3).
I want to thank Christopher Cramer who noticed this bug before.

I got lots of mail from people who did not know that specifying both
freq and opt on the control line is possible in g94. (In g92 it would 
have been an error)

Thanks to all.

Michael 
[email-masked]

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Michael Probst                          Internet: [email-masked]
Department of Inorganic Chemistry       Fax:      ++43(512)507 2934
Innsbruck University                    Tel:      ++43(512)507 5153
Innrain 52a
Austria