Subject: g94 optimization;symmetry

From: [email-masked] (JirKa Kozelka)
Date: Thu, 28 Nov 1996 08:50:40 +0100 (MET)

Dear netters,

Just a simple question concerning geometry optimization using G94.
If you want to keep the local symmetry of a functional group, say,
a methyl group, how do you do it? Can one use algebraic expressions
in the Z-matrix, such as in the following input for acetaldehyde:

	H					
	C   1   1.08
	O   2   1.33   1   120.
	C   2   1.54   3   120.   1    180.
	H   4   ch     2   hcc    1    hcch
	H   4   ch     2   hcc    1    hcch+120.
	H   4   ch     2   hcc    1    hcch-120.

	ch  1.01
	hcc  120.
	hcch  180.

Thank you very much in advance for all advise.

Jirka Kozelka
Universite Rene Descartes, Paris
[email-masked]
fax +331-42 86 83 87

P.S. I have sent this message yesterday already but it seems to me
that it has not come through. Sorry if you read it twice.