From owner-chemistry@ccl.net Mon Jun 16 03:33:01 2014
From: "Ramon Crehuet rcsqtc-#-iqac.csic.es" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: Prasenjit - Quering about Transition States
Message-Id: <-50222-140616032803-3741-pGDiVp1ighV498Yf1rQN7w(a)server.ccl.net>
X-Original-From: Ramon Crehuet <rcsqtc###iqac.csic.es>
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Date: Mon, 16 Jun 2014 09:27:11 +0200
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Sent to CCL by: Ramon Crehuet [rcsqtc-x-iqac.csic.es]
Dear Prasenjit,
Chain-of-State methods, such as the String method or the NEB can locate
Transition States with only the structures of reactants and products. But these
methods perform local minimisations, and are thus subject to a reasonable
initial guess. In other words, you have to try different initial guesses to have
some confidence you have found the lowest MEPs.
Black-box methods do not exist to fully describe a complex reaction mechanism.
You'll have to think of different reaction mechanisms, explore the energy
surface, try to locate intermediates, etc.
Chain-of-state methods are implemented in, for example, pDynamo
https://sites.google.com/site/pdynamomodeling/ Although this code was designed
to do QM/MM calculations, it can do pure QM calculations as well.
Hope this helps,
Ramon Crehuet
On 13/06/14 23:56, Prasenjit Seal seal.prasenjit*_*gmail.com wrote:
> Hi,
>
> I am having a problem dealing with transition states. For some of my systems,
> I have no idea what the reaction path will look like, no idea of the
> transition states, no idea of the reaction mechanism.
>
> What I have in hand is only the structures of the reactants and products. Is
> there any software available which can solve my problem?
>
> I would really appreciate if someone has some idea regarding this matter.
>
> Some of these type of reactions are
>
> 1. Si2H5(-) + SiH4 ------> Si3H7(-) + H2
>
> 2. Si2H4(-) + SiH4 ------> Si3H6(-) + H2
>
> Please note that Si2H4(-) is silylene anions and not silene. Same goes for
> Si3H6(-). Si2H5(-) and Si3H7(-) are radical anions.
>
> Thanks and best regards,
> Prasenjit
--
Ramon Crehuet
Cientific Titular (Assistant Professor)
Institute of Advanced Chemistry of Catalonia
IQAC - CSIC
http://www.iqac.csic.es/qteor
https://twitter.com/rcrehuet
http://ramoncrehuet.wordpress.com/
Tel. +34 934006116
Jordi Girona 18-26
08034 Barcelona (Spain)
From owner-chemistry@ccl.net Mon Jun 16 16:18:01 2014
From: "Patrizia Calaminici pcalamin],[cinvestav.mx" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL: Prasenjit - Quering about Transition States
Message-Id: <-50223-140616105347-2674-OPYBOhNxxiooABKVUCTQww[*]server.ccl.net>
X-Original-From: Patrizia Calaminici <pcalamin++cinvestav.mx>
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Date: Mon, 16 Jun 2014 14:57:48 +0000
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Sent to CCL by: Patrizia Calaminici [pcalamin*cinvestav.mx]
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Hi,
You could use the hierarchical transition state search algorithm
implemented in the density functional theory program deMon2k
which allows to find transition states knowing only the
structures of the reactants and products.
In case of interest, details about the deMon2k code can be found at: <http:=
//www.demon-software.com/public_html/index.html>
http://www.demon-software.com/public_html/index.html .
Regards,
Patrizia Calaminici
|-|=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D|-|
Prof. Dr. Patrizia Calaminici
Departamento de Quimica,
CINVESTAV, Centro De Investigacion
Y De Estudios Avanzados,
Av. Instituto Politecnico Nacional, 2508
A.P. 14-740 Mexico D.F. 07000
MEXICO
Tel: 5255-5-747-3911 (Office)
5255-5-747-3800 Ext. 4411, 4465 (Labs)
Fax: 5255-5-747-3389
E-mails: pcalamin|-|cinvestav.mx,
calaminicipatrizia|-|gmail.com
http://www.quimica.cinvestav.mx/Directorio/Investigadores/DraCalaminici=
Patrizia.aspx
Secretary: Miss. Lorena Sanchez Mendoza
Tel: 5255-5-747-3800 Ext. 4408
E-mail: lsmendoza|-|cinvestav.mx
|-|=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D|-|
________________________________
> From: owner-chemistry+pcalamin=3D=3Dcinvestav.mx|-|ccl.net [owner-chemistry+p=
calamin=3D=3Dcinvestav.mx|-|ccl.net] on behalf of Prasenjit Seal seal.prasenj=
it*_*gmail.com [owner-chemistry|-|ccl.net]
Sent: Friday, June 13, 2014 4:56 PM
To: Patrizia Calaminici
Subject: CCL: Prasenjit - Quering about Transition States
Hi,
I am having a problem dealing with transition states. For some of my system=
s, I have no idea what the reaction path will look like, no idea of the tra=
nsition states, no idea of the reaction mechanism.
What I have in hand is only the structures of the reactants and products. I=
s there any software available which can solve my problem?
I would really appreciate if someone has some idea regarding this matter.
Some of these type of reactions are
1. Si2H5(-) + SiH4 ------> Si3H7(-) + H2
2. Si2H4(-) + SiH4 ------> Si3H6(-) + H2
Please note that Si2H4(-) is silylene anions and not silene. Same goes for =
Si3H6(-). Si2H5(-) and Si3H7(-) are radical anions.
Thanks and best regards,
Prasenjit
--_000_ADB6DC46AB9A5F4EA8A097875C2190A227B5A71ECINVESTAVMB01ci_
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<div style=3D"direction:ltr; font-family:Tahoma; color:#000000; font-size:1=
0pt"><br>
Hi,<br>
<br>
You could use the hierarchical transition state search algorithm <br>
implemented in the density functional theory program deMon2k<br>
which allows to find transition states knowing only the <br>
structures of the reactants and products.<br>
<br>
In case of interest, details about the deMon2k code can be found at: <a hre=
f=3D"http://www.demon-software.com/public_html/index.html" target=3D"_blank=
">
</a><br>
<br>
<a href=3D"http://www.demon-software.com/public_html/index.html" target=3D"=
_blank">http://www.demon-software.com/public_html/index.html</a> .<br>
<br>
<br>
Regards,<br>
<br>
Patrizia Calaminici<br>
<br>
<div><br>
<div style=3D"font-family:Tahoma; font-size:13px">
<div style=3D"font-family:Tahoma; font-size:13px">
<div style=3D"font-family:Tahoma; font-size:13px; color:rgb(0,0,255)">
<div style=3D"font-family:Tahoma; font-size:13px">
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<div style=3D"font-family:Tahoma; font-size:13px"> <br>
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<div style=3D"font-family:Tahoma; font-size:13px; text-align:left"> <f=
ont style=3D"font-family:Courier New" size=3D"1"> Prof. Dr. Patrizia=
Calaminici</font></div>
<div style=3D"font-family:Courier New; font-size:13px; text-align:left"><fo=
nt size=3D"1"> Departamento de Quimica,
</font></div>
<div style=3D"font-family:Courier New; font-size:13px; text-align:left"><fo=
nt size=3D"1"> CINVESTAV, Centro De Investigacion &n=
bsp; <br>
Y De Estudios Avanzados, &n=
bsp;  =
; </font></div>
<div style=3D"font-family:Courier New; font-size:13px; text-align:left"><fo=
nt size=3D"1"> Av. Instituto Politecnico Nacional, 2508 &=
nbsp; <br>
A.P. 14-740 Mexico D.F. 07000 &n=
bsp; <br>
MEXICO <br>
<br>
Tel: 5255-5-747-3911 (Office) &nb=
sp; <br>
5255-5-747-3800 Ext. =
4411, 4465 (Labs) <br>
Fax: 5255-5-747-3389  =
; &n=
bsp; </font></div>
<div style=3D"font-family:Courier New; font-size:13px; text-align:left"><fo=
nt size=3D"1"> E-mails: pcalamin|-|</font><font size=3D"1">cinve=
stav.mx,</font></div>
<div style=3D"font-family:Tahoma; font-size:13px">
<div style=3D"text-align:left; font-family:Courier New"><font size=3D"1">&n=
bsp;
</font><font size=3D"1">calaminicipatrizia|-|gmail.com</font><font size=3D"1"=
> <br>
<a href=3D"http://www.quimica.cinvestav.mx/Directorio/In=
vestigadores/DraCalaminiciPatrizia.aspx" target=3D"_blank">
http://www.quimica.cinvestav.mx/Directorio/Investigadores/DraCalaminiciPatr=
izia.aspx</a><br>
<br>
Secretary: Miss. Lorena Sanchez Mendoza<br>
Tel: 5255-5-747-3800 Ext. 4408<br>
E-mail:<span style=3D"font-weight:bold"> </span>lsmendoza|-|cin=
vestav.mx<br>
</font></div>
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<div style=3D"font-family:Times New Roman; color:#000000; font-size:16px">
<hr tabindex=3D"-1">
<div id=3D"divRpF739994" style=3D"direction:ltr"><font color=3D"#000000" fa=
ce=3D"Tahoma" size=3D"2"><b>From:</b> owner-chemistry+pcalamin=3D=3Dcin=
vestav.mx|-|ccl.net [owner-chemistry+pcalamin=3D=3Dcinvestav.mx|-|ccl.net] =
on behalf of Prasenjit Seal seal.prasenjit*_*gmail.com [owner-chemistry|-|ccl=
.net]<br>
<b>Sent:</b> Friday, June 13, 2014 4:56 PM<br>
<b>To:</b> Patrizia Calaminici<br>
<b>Subject:</b> CCL: Prasenjit - Quering about Transition States<br>
</font><br>
</div>
<div>
<div dir=3D"ltr">Hi,
<div><br>
</div>
<div>I am having a problem dealing with transition states. For some of my s=
ystems, I have no idea what the reaction path will look like, no idea of th=
e transition states, no idea of the reaction mechanism.</div>
<div><br>
</div>
<div>What I have in hand is only the structures of the reactants and produc=
ts. Is there any software available which can solve my problem? </div>
<div><br>
</div>
<div>I would really appreciate if someone has some idea regarding this matt=
er.</div>
<div><br>
</div>
<div>Some of these type of reactions are</div>
<div><br>
</div>
<div>1. Si2H5(-) + SiH4 ------> Si3H7(-) + H2</div>
<div><br>
</div>
<div>2. Si2H4(-) + SiH4 ------> Si3H6(-) + H2</div>
<div><br>
</div>
<div>Please note that Si2H4(-) is silylene anions and not silene. Same goes=
for Si3H6(-). Si2H5(-) and Si3H7(-) are radical anions. </div>
<div><br>
</div>
<div>Thanks and best regards,</div>
<div>Prasenjit</div>
</div>
</div>
</div>
</div>
<div style=3D"font-family: Times New Roman; color: #000000; font-size: 16px=
">
<div></div>
</div>
</div>
</body>
</html>
--_000_ADB6DC46AB9A5F4EA8A097875C2190A227B5A71ECINVESTAVMB01ci_--
From owner-chemistry@ccl.net Mon Jun 16 22:18:00 2014
From: "Prof Ponnadurai Ramasami ramchemi-#-intnet.mu" <owner-chemistry]|[server.ccl.net>
To: CCL
Subject: CCL: Virtual Conference on Computational Chemistry-(1st-31st August 2014)-Call for abstracts-Final Call
Message-Id: <-50224-140616215807-29042-WHMdOwdiAMMuaDJQp+4Mzg]|[server.ccl.net>
X-Original-From: "Prof Ponnadurai Ramasami" <ramchemi(-)intnet.mu>
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Sent to CCL by: "Prof Ponnadurai Ramasami" [ramchemi[]intnet.mu]
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Dear Sir/Madam,
=20
Greetings from Mauritius.
=20
A Virtual Conference (online conference) on Computational Chemistry will =
be organised by the Computational Chemistry Group =
<http://www.uom.ac.mu/sites/ccuom/index.html> of the University of =
Mauritius.
=20
The Virtual Conference will be held from 1st to 31st August 2014.
=20
You are invited to submit an abstract to be considered for the Virtual =
Conference. The deadline for submission is 30th June 2014.
=20
All topics related to Computational Chemistry may be considered.
=20
Please visit the website of the Conference and let me know if you need =
more details.
=20
http://sites.uom.ac.mu/vccc2014/
=20
Looking forward for your participation.
=20
Prof Ponnadurai Ramasami
Chairman of the Organising Committee
=20
How the virual conference will take place?
* There will be a call for abstracts.
* Scientific committee will evaluate suitability of each submitted =
abstract.
* For each accepted abstract, author/s will be invited to submit the =
e-presentation in MS Word, MS Powerpoint, PDF or any other relevant =
format. Some examples are:
(1) PDF format =
<http://sites.uom.ac.mu/vccc2014/images/stories/Presentation_in_pdf_forma=
t.pdf> (15-20 pages)
(2) Powerpoint format =
<http://sites.uom.ac.mu/vccc2014/images/stories/Powerpoint_presentation.p=
pt> (15-20 slides)
(3) Video <http://www.youtube.com/watch?v=3DGAzaevIMau8> (10-15 =
minutes)
* E-presentations will be displayed on the website (secured).
* Registered participants will be able to download all the =
e-presentations.
* Participants can ask questions by sending email/s (using the online =
platform) to the corresponding author for each e-presentation.
* When a participant sends an email, the same email is received by all =
the registered participants. However, it is the responsibility of the =
corresponding author to reply to the question/s being asked within 24 =
hours. When the corresponding author responds by replying the email, the =
same is received by all the participants.
=20
=C2=B7 Full paper (optional) will be reviewed and accepted =
papers will be collected in the conference proceedings.
=20
=20
=20
=20
=20
=20
=20
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lang=3DEN-US style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif"'> </span><span
lang=3DEN-US><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'>Greetings
> from Mauritius.</span><span lang=3DEN-US =
style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'> </span><span
lang=3DEN-US style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'>A
Virtual Conference (online conference) on Computational Chemistry will =
be
organised by the <a href=3D"http://www.uom.ac.mu/sites/ccuom/index.html"
target=3D"_blank">Computational Chemistry Group</a> of the University of
Mauritius.</span><span lang=3DEN-US =
style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'> </span><span
lang=3DEN-US style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'>The
Virtual Conference will be held from <b>1<sup>st</sup> to =
31<sup>st</sup>
August 2014</b>.</span><span lang=3DEN-US =
style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'> </span><span
lang=3DEN-US style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'>You
are invited to submit an abstract to be considered for the <b>Virtual
Conference</b>. The deadline for submission is <b>30<sup>th</sup> June =
2014</b>.</span><span
lang=3DEN-US style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'> </span><span
lang=3DEN-US style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'>All
topics related to Computational Chemistry may be considered.</span><span
lang=3DEN-US style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'> </span><span
lang=3DEN-US style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'>Please
visit the website of the Conference and let me know if you need more =
details.</span><span
lang=3DEN-US style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'> </span><span
lang=3DEN-US style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif";
background:yellow'><a href=3D"http://sites.uom.ac.mu/vccc2014/" =
target=3D"_blank">http://sites.uom.ac.mu/vccc2014/</a></span><span
lang=3DEN-US style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'> </span><span
lang=3DEN-US style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'>Looking
forward for your participation.</span><span lang=3DEN-US =
style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'> </span><span
lang=3DEN-US style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'>Prof
Ponnadurai Ramasami</span></b><span lang=3DEN-US =
style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span
lang=3DEN-US style=3D'font-size:14.0pt;font-family:"Bookman Old =
Style","serif"'>Chairman
of the Organising Committee</span></b><span lang=3DEN-US =
style=3D'font-size:11.0pt'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span
lang=3DEN-US style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif"'> </span></b><span
lang=3DEN-US><o:p></o:p></span></p>
<p style=3D'text-align:justify'><b><span lang=3DEN-US =
style=3D'font-size:16.0pt;
font-family:"Bookman Old Style","serif"'> </span></b><b><span =
lang=3DEN-US
style=3D'font-family:"Book =
Antiqua","serif";color:#333333;background:yellow'>How
the virual conference will take place?</span></b><span =
lang=3DEN-US><o:p></o:p></span></p>
<ul type=3Ddisc>
<li class=3DMsoNormal =
style=3D'color:#333333;mso-margin-top-alt:auto;margin-bottom:
12.0pt;text-align:justify;line-height:15.6pt;mso-list:l0 level1 =
lfo3'><span
lang=3DEN-US style=3D'font-family:"Book Antiqua","serif"'>There =
will be a call
for abstracts.</span><span lang=3DEN-US><o:p></o:p></span></li>
<li class=3DMsoNormal =
style=3D'color:#333333;mso-margin-top-alt:auto;margin-bottom:
12.0pt;text-align:justify;line-height:15.6pt;mso-list:l0 level1 =
lfo3'><span
lang=3DEN-US style=3D'font-family:"Book =
Antiqua","serif"'>Scientific committee
will evaluate suitability of each submitted abstract.</span><span
lang=3DEN-US><o:p></o:p></span></li>
<li class=3DMsoNormal =
style=3D'color:#333333;mso-margin-top-alt:auto;margin-bottom:
12.0pt;text-align:justify;line-height:15.6pt;mso-list:l0 level1 =
lfo3'><span
lang=3DEN-US style=3D'font-family:"Book Antiqua","serif"'>For each =
accepted
abstract, author/s will be invited to submit the e-presentation in =
MS
Word, MS Powerpoint, PDF or any other relevant format. Some =
examples are:<br>
(1) <a
=
href=3D"http://sites.uom.ac.mu/vccc2014/images/stories/Presentation_in_pd=
f_format.pdf"
target=3D"_blank">PDF format</a> (15-20 pages)<br>
(2) <a
=
href=3D"http://sites.uom.ac.mu/vccc2014/images/stories/Powerpoint_present=
ation.ppt"
target=3D"_blank">Powerpoint format</a> (15-20 slides)<br>
(3) <a href=3D"http://www.youtube.com/watch?v=3DGAzaevIMau8" =
target=3D"_blank">Video</a>
(10-15 minutes)</span><span lang=3DEN-US><o:p></o:p></span></li>
<li class=3DMsoNormal =
style=3D'color:#333333;mso-margin-top-alt:auto;margin-bottom:
12.0pt;text-align:justify;line-height:15.6pt;mso-list:l0 level1 =
lfo3'><span
lang=3DEN-US style=3D'font-family:"Book =
Antiqua","serif"'>E-presentations will
be displayed on the website (secured).</span><span =
lang=3DEN-US><o:p></o:p></span></li>
<li class=3DMsoNormal =
style=3D'color:#333333;mso-margin-top-alt:auto;margin-bottom:
12.0pt;text-align:justify;line-height:15.6pt;mso-list:l0 level1 =
lfo3'><span
lang=3DEN-US style=3D'font-family:"Book =
Antiqua","serif"'>Registered
participants will be able to download all the =
e-presentations.</span><span
lang=3DEN-US><o:p></o:p></span></li>
<li class=3DMsoNormal =
style=3D'color:#333333;mso-margin-top-alt:auto;margin-bottom:
12.0pt;text-align:justify;line-height:15.6pt;mso-list:l0 level1 =
lfo3'><span
lang=3DEN-US style=3D'font-family:"Book =
Antiqua","serif"'>Participants can ask
questions by sending email/s (using the online platform) to the
corresponding author for each e-presentation.</span><span =
lang=3DEN-US><o:p></o:p></span></li>
<li class=3DMsoNormal =
style=3D'color:#333333;mso-margin-top-alt:auto;margin-bottom:
3.75pt;text-align:justify;line-height:15.6pt;mso-list:l0 level1 =
lfo3'><span
lang=3DEN-US style=3D'font-family:"Book Antiqua","serif"'>When a =
participant
sends an email, the same email is received by all the registered
participants. However, it is the responsibility of the =
corresponding
author to reply to the question/s being asked within 24 hours. When =
the corresponding
author responds by replying the email, the same is received by all =
the
participants.<br>
</span><span lang=3DEN-US><o:p></o:p></span></li>
</ul>
<p =
style=3D'mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:3.75pt;
margin-left:36.0pt;text-align:justify;line-height:15.6pt'><span =
lang=3DEN-US
style=3D'font-size:10.0pt;font-family:Symbol;color:#333333'>=C2=B7</span>=
<span
lang=3DEN-US =
style=3D'font-size:7.0pt;color:#333333'> &nb=
sp;
</span><span lang=3DEN-US style=3D'font-family:"Book =
Antiqua","serif";color:#333333'>Full
paper (optional) will be reviewed and accepted papers will be collected =
in the
conference proceedings.</span><span lang=3DEN-US><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US style=3D'font-size:14.0pt'> </span><span =
lang=3DEN-US><o:p></o:p></span></p>
</div>
</div>
</div>
</div>
</div>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US> <o:p></o:p></span></p>
</div>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
lang=3DEN-US> <o:p></o:p></span></p>
</div>
</div>
</div>
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</div>
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------=_NextPart_000_0015_01CF89F1.05787DE0--
From owner-chemistry@ccl.net Mon Jun 16 22:52:00 2014
From: "Thomas Manz tmanz%x%nmsu.edu" <owner-chemistry[-]server.ccl.net>
To: CCL
Subject: CCL:G: Chargemol 3.0 released
Message-Id: <-50225-140616224841-9772-E89d1liw94YrZPwA/AECLQ[-]server.ccl.net>
X-Original-From: Thomas Manz <tmanz-$-nmsu.edu>
Content-Type: multipart/alternative; boundary=047d7bdc878402ec0604fbff2e57
Date: Mon, 16 Jun 2014 20:48:33 -0600
MIME-Version: 1.0
Sent to CCL by: Thomas Manz [tmanz|*|nmsu.edu]
--047d7bdc878402ec0604fbff2e57
Content-Type: text/plain; charset=UTF-8
Hi,
I just wanted to let everyone know about the release of Chargemol
version 3.0, which performs Density Derived Electrostatic and Chemical
(DDEC) atomic population analysis.
The latest version has the following features:
1) Computes net atomic charges, atomic spin moments, and now effective
bond orders (EBOs) for nonperiodic and periodic materials. For each atom,
the sum of effective bond orders (SEBO) is also computed and printed. The
program analyzes output from GAUSSIAN 09 (.wfx files), VASP, and a variety
of other quantum chemistry programs.
2) Atomic dipole and quadrupole moments are computed for all systems.
For nonperiodic materials, the total system dipole and quadrupole moments
are also computed. The latest version adds the computation and printing of
the traceless quadrupole tensor eigenvalues.
3) A new constraint has been added to improvement the treatment in ionic
systems containing small cations. For example, it was noticed that in
crystals such as Na2Cl and Li-Ru-O, the Na and Li atoms become too
contracted and too positively charged. This has been fixed by constraining
the rate of decay of atomic weights to be no faster than exp(-3*r) in
regions where atoms overlap.
4) To improve the speed, the program has been translated from Matlab
into Fortran code. The Fortran code is parallelized with OpenMP allowing it
to run on multiple processors with a shared memory (i.e., single
node, multiple processors). A serial version of the Fortran code is also
available.
5) Precompiled Windows and Linux binaries and the uncompiled sourcecode
are available. Many users can utilize the precompiled executables
without recompiling the program.
6) The program is free to download from ddec.sourceforge.net. The
download includes a manual explaining how to install and run the program.
Sincerely,
Tom Manz
--047d7bdc878402ec0604fbff2e57
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable
<div dir=3D"ltr">Hi,<br><br>I just wanted to let everyone know about the re=
lease of Chargemol version=C2=A03.0, which performs Density Derived Electro=
static and Chemical (DDEC)=C2=A0atomic population analysis.<br><br>The late=
st version has the following features:<br>
<br>1) Computes net atomic charges, atomic spin moments, and now effective =
bond=C2=A0orders (EBOs) for nonperiodic and periodic materials. For each at=
om, the sum of=C2=A0effective bond orders (SEBO) is also computed and print=
ed. The program=C2=A0analyzes output from GAUSSIAN 09 (.wfx files), VASP, a=
nd a variety of other=C2=A0quantum chemistry programs.<br>
<br>2) Atomic dipole and quadrupole moments are computed for all systems. F=
or=C2=A0nonperiodic materials, the total system dipole and quadrupole momen=
ts are=C2=A0also computed. The latest version adds the computation and prin=
ting of the=C2=A0traceless quadrupole tensor eigenvalues.<br>
<br>3) A new constraint has been added to improvement the treatment in ioni=
c systems containing small cations. For example, it was noticed that in cry=
stals such as Na2Cl and Li-Ru-O, the Na and Li atoms become too contracted =
and too positively charged. This has been fixed by constraining the rate of=
decay of atomic weights to be no faster than exp(-3*r) in regions where at=
oms overlap.<br>
<br>4) To improve the speed, the program has been translated from Matlab in=
to=C2=A0Fortran code. The Fortran code is parallelized with OpenMP allowing=
it to=C2=A0run on multiple processors with a shared memory (i.e., single n=
ode,=C2=A0multiple processors). A serial version of the Fortran code is als=
o<br>
available.<br><br>5) Precompiled Windows and Linux binaries and the uncompi=
led sourcecode are=C2=A0available. Many users can utilize the precompiled e=
xecutables without=C2=A0recompiling the program.<br><br>6) The program is f=
ree to download from <a href=3D"http://ddec.sourceforge.net">ddec.sourcefor=
ge.net</a>. The download=C2=A0includes a manual explaining how to install a=
nd run the program.<br>
<br>Sincerely,<br><br>Tom Manz</div>
--047d7bdc878402ec0604fbff2e57--