Subject: Re:Ethylen calculation with GAMESS

From: Patrick Bultinck <[email-masked]>
Date: Tue, 26 Apr 1994 09:24:41 +0200 (MET DST)

If I recall correctly...

When you input a Z-matrix, you would normally have to state COORD=ZMT in 
your $CONTRL group.
Looking at the GAMESS (US,1993) manual I believe that the only occassion 
on which you can use symmetry as well as giving only the symmetry unique 
atoms at the same time is when you choose COORD=UNIQUE. This however 
requires you to use cartesian coordinates.

When you really wish to use a Z-matrix (which I do) you have to input 
all atoms. Specifying a symmetry point group is useful because symmetry 
may be exploited in your integral evaluations e.g. Also the result of an 
optimisation will never yield a lower symmetry that the one given at the 
beginning. Bear in mind that your Z-matrix has to respect the symmetry 
point group you gave...

Best regards,

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