From owner-chemistry-: at :-ccl.net Thu Jan 25 11:20:00 2007
From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas^_^chem.elte.hu" <owner-chemistry===server.ccl.net>
To: CCL
Subject: CCL:G: What to change in gaussian03 to calculate thermochemistry?
Message-Id: <-33437-070125111011-5684-E+3cQ6fhyu5EtGHTo3uCfg===server.ccl.net>
X-Original-From: =?ISO-8859-1?Q?=D6d=F6n?= Farkas <farkas(-)chem.elte.hu>
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Date: Thu, 25 Jan 2007 17:09:22 +0100
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Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas^chem.elte.hu]
Hi Taye (and also Steve),

Since the AM1 and UAM1 keywords activate the old code in l402 for
wavefunction and gradient calculation SCF keywords won't help. One
useful trick is using "UHF Int=AM1" insted of UAM1 which will use the
regular SCF code (l502) for the semiempirical calculation. This should
help on its own and also, SCF=QC should work is necessary.

Best wishes,

Odon

On Thu, 2007-01-25 at 03:55 -0500, taye beyene demisse
sene3095~~yahoo.com wrote:
> Sent to CCL by: "taye beyene demisse" [sene3095 ~ yahoo.com]
> Sent to CCL by: "Taye Beyene Demisse" [sene3095[a]yahoo.com]
> Dear CCL subscribers, I am doing a research on conducting 
> polymers(Theoretical and experimnetal investigation. While I am calculating the 
> theormodynamic properties by Gaussian03 package it is reporting error. you 
> may have used the program ,so please look at my result at the folowing 
> link, and suggest me some correcting methods.(Copy and paste the link 
> to view the result)
> 
> http://www.ccl.net/cgi-bin/ccl/day-index.cgi?2007+01+20
> 
> Thank you,
> Taye Beyene(AAU)> 
> 
> 
-- 
Ödön Farkas
Associate professor
Deparment of Organic Chemistry and
Laboratory of Chemical Informatics,
Institute of Chemistry,
Eötvös Loránd University, Budapest
Address: 1/A Pázmány Péter sétány,
H-1117 Budapest, Hungary
Phone: +36-1-372-2570
Cell phone: +36-30-255-3111
Fax: +36-1-372-2620
URL: http://organ.elte.hu/farkas