From owner-chemistry@ccl.net Tue Feb 12 09:50:00 2013
From: "Kshatresh Dutta Dubey kshatresh=-=gmail.com" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL: Modelling trivalent arsenic
Message-Id: <-48220-130212094822-2481-uGGOcWA0vuIQE2CVqfMRag{=}server.ccl.net>
X-Original-From: Kshatresh Dutta Dubey <kshatresh.:.gmail.com>
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Date: Tue, 12 Feb 2013 20:18:17 +0530
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Sent to CCL by: Kshatresh Dutta Dubey [kshatresh() gmail.com]
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Dear All,

I have to model a trivalent Arsenic, for modelling of Arsenite [As(OH)3],
but unfortunately in many modelling program the default valency of As is
four, which is causing bad optimized structure. Is there any method to
model a trivalent Arsenic or Arsenite, As(OH)3, having two unpaired
electron? I will appreciate any kind of suggestions.

Regards
Kshatresh

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<div dir=3D"ltr"><div><div><div>Dear All,<br><br></div>I have to model a tr=
ivalent Arsenic, for modelling of Arsenite [As(OH)3], but unfortunately in =
many modelling program the default valency of As is four, which is causing =
bad optimized structure. Is there any method to model a trivalent Arsenic o=
r Arsenite, As(OH)3, having two unpaired electron? I will appreciate any ki=
nd of suggestions. <br>
<br></div>Regards<br></div>Kshatresh<br></div>

--bcaec5182488b339b404d5881d74--


From owner-chemistry@ccl.net Tue Feb 12 11:07:00 2013
From: "Jeffrey Tilson jtilson-#-renci.org" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: Visualization software for difference density images.
Message-Id: <-48221-130212093408-1945-4TrzJLB8RWfRgH6qPKwOpQ/a\server.ccl.net>
X-Original-From: "Jeffrey   Tilson" <jtilson-.-renci.org>
Date: Tue, 12 Feb 2013 09:34:07 -0500


Sent to CCL by: "Jeffrey   Tilson" [jtilson!=!renci.org]
David Borland, PhD, a UNC_Chapel Hill Renaissance Computing Institute (RENCI) senior visualization researcher, and Jeffrey L. Tilson, PhD, a UNC-CH RENCI senior research scientist, today announced the general release of Voluminous, a tool that scientists can use to visualize volumetric data sets.

Voluminous is a tool developed to assist in visualizing volumetric scalar fieldsthree dimensional fields that associate a scalar value to every point in the field. Voluminous has been used to help chemists view the nodes in a field that separate its positively and negatively charged regions. It was originally developed to visualize computational chemistry electron difference density fields.

Long term, the RENCI team plans to release Voluminous as an open source tool. More information, examples, and instructions for downloading Voluminous is available in the visualization section of the RENCI website.

http://www.renci.org/focus-areas/visualization/visualization-projects/voluminous

Currently only Linux and Windows bundles are provided. Other bundles may be made available upon request.


From owner-chemistry@ccl.net Tue Feb 12 12:34:00 2013
From: "=?iso-8859-1?Q?S=E9rgio_Emanuel_Galembeck?= segalemb!=!usp.br" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: Modelling trivalent arsenic
Message-Id: <-48222-130212123008-11600-brVKYB9LK4i9T6Vu71IvQQ++server.ccl.net>
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Date: Tue, 12 Feb 2013 15:29:59 -0200
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Sent to CCL by: =?iso-8859-1?Q?S=E9rgio_Emanuel_Galembeck?= [segalemb(!)usp.br]
Dear Kshatresh,

      Many molecular drawing programs allow you to define bond angles and dihedral angles. One example is Molden. 
 
                  Hope this help you,

                                              Sergio



Em 12/02/2013, ās 12:48, Kshatresh Dutta Dubey kshatresh=-=gmail.com <owner-chemistry::ccl.net> escreveu:

> Dear All,
> 
> I have to model a trivalent Arsenic, for modelling of Arsenite [As(OH)3], but unfortunately in many modelling program the default valency of As is four, which is causing bad optimized structure. Is there any method to model a trivalent Arsenic or Arsenite, As(OH)3, having two unpaired electron? I will appreciate any kind of suggestions. 
> 
> Regards
> Kshatresh


From owner-chemistry@ccl.net Tue Feb 12 18:36:00 2013
From: "Steve George spgeorge|a|ucsd.edu" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL: GenNBO .31 file
Message-Id: <-48223-130212183433-3347-NfkU4G+z/bAbTaLcwIqw4A()server.ccl.net>
X-Original-From: "Steve  George" <spgeorge]^[ucsd.edu>
Date: Tue, 12 Feb 2013 18:34:31 -0500


Sent to CCL by: "Steve  George" [spgeorge===ucsd.edu]
Hello all,

I am learning how to run NBO calculations using GenNBO as included with ADF.  
Adding the PLOT keyword I produce all the necessary files for visualization of 
the orbitals but my .31 file is empty. Would anybody be able to suggest a 
cause/solution for this? It would be greatly appreciated.

Thanks you,
Steve George
spgeorge/./ucsd.edu