From owner-chemistry "-at-" ccl.net  Sat Nov 18 00:05:19 1995
Received: from bedrock.ccl.net  for owner-chemistry ( ( at ) ) ccl.net
	by www.ccl.net (8.6.10/950822.1) id AAA07796; Sat, 18 Nov 1995 00:03:02 -0500
Received: from emerald.tufts.edu  for dlewis2()at()emerald.tufts.edu
	by bedrock.ccl.net (8.7.1/950822.1) id AAA12874; Sat, 18 Nov 1995 00:03:01 -0500 (EST)
Received: (from dlewis2 \\at// localhost) by emerald.tufts.edu (8.7.1/8.7.1) id AAA32326; Sat, 18 Nov 1995 00:01:45 -0500 (EST)
Date: Sat, 18 Nov 1995 00:01:44 -0500 (EST)
From: Dan Lewis <dlewis2-0at0-emerald.tufts.edu>
To: "S.P.Ananthavel" <ananth %-% at %-% sscu.ncst.ernet.in>
cc: Fransisco Carlos Lavarda <lavarda : at : qtp.ufl.edu>, chemistry : at : ccl.net,
        lavarda # - at - # ccl.net
Subject: Re: CCL:M:sparkles atoms in Mopac
In-Reply-To: <Pine.3.89.9511151115.A24614-0100000 %! at !% sscu>
Message-ID: <Pine.OSF.3.91.951118000120.32153B-100000 -x- at -x- emerald.tufts.edu>
MIME-Version: 1.0
Content-Type: TEXT/PLAIN; charset=US-ASCII




This ended up in my mailbox.  Why?
 
A very confused Dan Lewis




On Wed, 15 Nov 1995, S.P.Ananthavel wrote:

> 
> 
> On Wed, 15 Nov 1995, Fransisco Carlos Lavarda wrote:
> 
> > 
> > Dear CCL'ers:
> > 
> >   I'm studying some charge transfer complexes using Mopac.
> >   As a first step, I'm tryng to simulate a complete charge transfer between 
> > the main molecule and the counterion, using a sparkles atom provided in Mopac 
> > package.
> >   The question is that I was unable to get a minimum energy geometry IF the 
> > sparkles coordinates are set to be free.
> >   I looked for some information in Mopac Manual, but I couldn't find anything 
> > related to this topic.
> > 
> >   If somebody has a hint on this question, I would appreciate very much to know 
> > about. I'll summarize all the answers. So, if there are people interested in the 
> > responses, please send me an e-mail.
> > 
> > Thanks to everybody.
> > 
> > Francisco Lavardaa
> 
>   Dear Francisco,
> 
>             i have done extensive calculation on charge transfer complexes
> of halogens and interhalogens but we have used ab-intio
>  
> methods. so if you want any suceesion on that i can help you. mopac i 
> have not tried. one more thing what kind of complexes you are studying .
> 
> 
> ananth
> > ===============================================================================
> > Francisco Carlos Lavarda
> > Quantum Theory Project - University of Florida
> > 375 Williamson Hall
> > PO Box 118435
> > Gainesville FL 32611-8435 USA
> > tel.: (904)392-6973
> > PERMANENT ADDRESS:
> > Departamento de Fisica - UNESP/Bauru
> > C.P. 473
> > Bauru SP 17000 BRASIL
> > tel.:(142)302111 136
> > ================================================================================
> > 
> > 
> > -------This is added Automatically by the Software--------
> > -- Original Sender Envelope Address: owner-chemistry <-at-> ccl.net
> > -- Original Sender From: Address: lavarda { *at * } qtp.ufl.edu
> > CHEMISTRY at.at www.ccl.net: Everybody | CHEMISTRY-REQUEST at.at www.ccl.net: Coordinator
> > MAILSERV %! at !% www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73
> > Anon. ftp: www.ccl.net   | CHEMISTRY-SEARCH $#at#$ www.ccl.net -- archive search
> >              Web: http://www.ccl.net/chemistry.html 
> > 
> > 
> 
> -------This is added Automatically by the Software--------
> -- Original Sender Envelope Address: owner-chemistry %! at !% ccl.net
> -- Original Sender From: Address: ananth[ AT ]sscu.ncst.ernet.in
> CHEMISTRY : at : www.ccl.net: Everybody | CHEMISTRY-REQUEST : at : www.ccl.net: Coordinator
> MAILSERV ( ( at ) ) www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73
> Anon. ftp: www.ccl.net   | CHEMISTRY-SEARCH \\at// www.ccl.net -- archive search
>              Web: http://www.ccl.net/chemistry.html 
> 
>