Subject: Ethylen calculation with GAMESS

From: Ralf Oestereich <[email-masked]>
Date: Mon, 25 Apr 94 10:20:49 MESZ

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:    [email-masked]