From owner-chemistry@ccl.net Sat Jan 20 03:26:00 2007
From: "Amarasara Amarasara amarasara- -gmail.com" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL: Cartesian to Spherical Harmonics inter-conversion?
Message-Id: <-33414-070119224655-9021-gaOP29srW/7rZgIXnEq9eQ]*[server.ccl.net>
X-Original-From: "Amarasara Amarasara" <amarasara===gmail.com>
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Date: Fri, 19 Jan 2007 19:44:19 -0600
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Sent to CCL by: "Amarasara Amarasara" [amarasara__gmail.com]
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Dear CCLers,

I am dealing with higher order multipolar moments. I need to convert them
> from Cartesian values to Spherical Harmonics values and again from Spherical
Harmonics values to Cartesian values. How do I do this inter-conversion?
-Amarasara-

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Dear CCLers,<br>
<br>


<p class="MsoNormal">I am dealing with higher order multipolar moments. I need to
convert them from Cartesian values to Spherical Harmonics values and again from
Spherical Harmonics values to Cartesian values. How do I do this inter-conversion?
<span style="">&nbsp;</span></p>

-Amarasara-<br>

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From owner-chemistry@ccl.net Sat Jan 20 07:08:01 2007
From: "Anselm.Horn#chemie.uni-erlangen.de" <owner-chemistry:_:server.ccl.net>
To: CCL
Subject: CCL: Cartesian to Spherical Harmonics inter-conversion?
Message-Id: <-33415-070120065031-18390-VD81zq2LFIA44QWR7zTSdw:_:server.ccl.net>
X-Original-From: Anselm.Horn]^[chemie.uni-erlangen.de
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Date: Sat, 20 Jan 2007 12:50:17 +0100 (CET)
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Sent to CCL by: Anselm.Horn/./chemie.uni-erlangen.de

> I am dealing with higher order multipolar moments. I need to convert them
>> from Cartesian values to Spherical Harmonics values and again from
>> Spherical
> Harmonics values to Cartesian values. How do I do this inter-conversion?

Maybe you'll find the book "The theory of intermolecular forces" of
A.J.Stone (Clarendon Press, Oxford 1996-2002) helpful, especially Appendix
B "Spherical tensors".

Regards,

Anselm


From owner-chemistry@ccl.net Sat Jan 20 11:18:00 2007
From: "Taye Beyene Demisse sene3095!^!yahoo.com" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL:G: Computations
Message-Id: <-33416-070120104345-29803-6EcaXVDyVUTrvgKN6rN2Tg[*]server.ccl.net>
X-Original-From: "Taye Beyene Demisse" <sene3095=yahoo.com>
Date: Sat, 20 Jan 2007 10:43:42 -0500


Sent to CCL by: "Taye Beyene Demisse" [sene3095+*+yahoo.com]
I am doing a research on conducting polymers based on theoretical investigation using the Gaussian03 package but it is responding error. please (you may have used gaussian03)look at the out put loaded on the following link:(copy paste it to open it
 
                 http://www.ccl.net/wm-249.txt
Thank you
Taye Beyene


From owner-chemistry@ccl.net Sat Jan 20 22:34:00 2007
From: "ysubboti ~~ ucalgary.ca" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL:G: Can I ask something- NBO visualization
Message-Id: <-33417-070120050641-31917-ZybRhjhzkf1PcfbBeBGiIw]![server.ccl.net>
X-Original-From: ysubboti|a|ucalgary.ca
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Date: Sat, 20 Jan 2007 02:11:30 -0700 (MST)
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Sent to CCL by: ysubboti###ucalgary.ca

Hi,
Please take a look here
http://educ.gaussian.com/visual/Orbs/html/OrbsGaussView.htm
this is a tutorial. You can also find how to do other things and with
diffrent programms.
my best
Julia Subbotina

> Hi,
>
>
>
> I try to view the NBO (v.3.1) analysis  with Gaussian 03.
>
>
>
> But I got the error that
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>
>
>
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>
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> Error termination via Lnk1e in /usr/local/packages/g03/l607.exe
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>
>
>
>
>
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> I used pop=SaveNBOs
>
>
>
> Please tell me how to handle the link 607..
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>
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> Thank you so much.
>
>
>
> And please tell me any idea to view NBO with G03..
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>