Subject: symmetry line in GAMESS

From: Rudy Gostowski <[email-masked]>
Date: Mon, 06 Apr 1998 22:10:54 -0500

Here is a summary of the responses I received:

You have two choices;

(1) put C1 where it says, 'put symmetry info here', and remove the
following blank line.

(2) Identify the symmetry unique atoms, and reorient with respect to
GAMESS coordinate system (principal axis is Z, etc, from teh input section
of the manual), then delete the redundant atoms.

Unfortunately, it won't auto-orient or identify symmetry unique atoms, so
it's up to you to do so.

Frederick P. Arnold, Jr

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If you want to use C1 symetry just put C1 on that line and remove the blank
line. For all other symetry groups leave the blank line and the group name
goes to something like cnv 2. Please refer to section 2 of the GAMESS
manual for more information (the manual is available from
http://www.msg.ameslab.gov/GAMESS/)

Brett Bode

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Assuming your molecule is C1 (i.e., no symmetry) put C1 on that line & 
no blank between it & first atom card.  If there is symmetry, give it on
that line & put a blank in between the sym line & the 1st atom card.

Tom Cundari

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Have a look at the gmshelp (INPUT.DOC) file on $DATA.

 Y. Tantirungrotechai

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the molecular symmetry must be given in the line "Put symmetry info here" 
as a Schoenfliess symbol,

e.g. "CS" or "CNH 4" for C4h-Symmetry. If there is no symmetry, this line 
and the following blank line (!) must be omitted. You can find more 
information at the Gamess Homepage 

http://www.msg.ameslab.gov/GAMESS/GAMESS.html

Michael Meyer                              

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If there is no symmetry, the point group is of course C1.

I'd suggest you download a copy of the GAMESS manual at their website:

www.msg.ameslab.gov/GAMESS/

Michael D. Bartberger, Ph.D.                                    

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 I afraid you might receive many replies suggesting "manual 
 reading" or even RTFM. OK, nevertheless let's start.

> Using BABEL the following input file was created. 
> Should any other changes be made before this file can be used ?

 Yes! The proper header must be added. One should indicate
 the job type (geometry optimization, energy, etc.), basis set,
 and other depending on the interest.
 Babel just converts coordinates, without any prior knowledge 
 about the execution control parameters.
 The easiest way is to look to the standard GAMESS input files
 (test01.inp - test30.inp) and copy appropriate header.

> Must the "Put symmetry
> info here" line be replaced with some symmetry info ?

 The message must be deleted. Only standard symmetry keywords
 can appear on this line.

> Can it be left blank
> ?  What if the molecule has no symmetry ?  
  
  If the molecule has no symmetry C1 group should be used instead
  and the next empty line should be removed.

 Finally, GAMESS test files is a good thing to start with and
 a manual is the best thing to continue.

Valentin P. Ananikov                         

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Rudy Gostowski
Department of Chemistry
Austin Peay State University
Box 4547
Clarksville, TN  37044
931-648-7624
FAX 931-648-5996
[email-masked]