From oesterei@hrz.ba-freiberg.de  Mon Apr 25 04:31:23 1994
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From: Ralf Oestereich <oesterei@hrz.ba-freiberg.de>
Subject: Ethylen calculation with GAMESS
To: CHEMISTRY@ccl.net
Date: Mon, 25 Apr 94 10:20:49 MESZ
Mailer: Elm [revision: 66.25]



Concerning GAMESS (US-Version 92)...
We have the following problem (and dont laugh! :-) ):
We want to minimize energy of the ethylen molecule to
get firm with the programm, so we must create a z-Matrix, but ...


We are not able to create a z-Matrix for Ethylen!

What GAMESS do is, that it creates the z
z-axis in the C-H bond, if
we have the following $DATA Group:

$DATA

X
C 1 rCX
H 2 rCH aXCH

rCX=0.67
rCH=1.06
aXCH=120
 $END

It wont even work without the Dummy!

If you have any idea, please mail us!


at:    oesterei@orion.hrz.ba-freiberg.de