From owner-chemistry@ccl.net Mon Jul 29 10:53:01 2013
From: "Belkhiri, lotfi lotfi.belkhiri{:}umc.edu.dz" <owner-chemistry^^server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian 09: how to fragment molecules
Message-Id: <-49031-130729104755-31999-lbfEz6gawauIZ6g78jPxAA^^server.ccl.net>
X-Original-From: "Belkhiri, lotfi" <lotfi.belkhiri(~)umc.edu.dz>
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Date: Mon, 29 Jul 2013 15:47:46 +0100
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Sent to CCL by: "Belkhiri, lotfi" [lotfi.belkhiri * umc.edu.dz]
Hi,

You have to use ADF program (www.scm.com) with EDA (Energy
Decomposition Analysis) which allows fragment computations with
specific charges.
Best greetings
Lotfi

2013/7/24, Pratima Satish ps544- -cornell.edu <owner-chemistry ~ ccl.net>:
>
> Sent to CCL by: "Pratima  Satish" [ps544^cornell.edu]
> Hi,
>
> I am trying to define a transition metal complex in Gaussian 09 with
> localised charges - for instance, a hexaaquairon complex [Fe(H2O)6]2+, where
>
> the iron centre specifically has a +2 charge and all the water ligands have
> 0
> charge. However, I am not fully sure as to how to use the Guess=Fragment
> feature in Gaussian, which keeps giving me the following error message:
>
> "This type of calculation cannot be archived."
>
> I am including my input file:
> -------------------------
>
> #n UB3LYP/Gen Opt Guess=(Only,Fragment=7)
>
> Hexaaquairon(2) bond length 2.0 A high spin (multiplicity 5) fragmented into
>
> Fe2+ and 6 waters
>
> 2 5, 2 5, 0 1, 0 1, 0 1, 0 1, 0 1, 0 1
> Fe(Fragment=1)      0.000000    0.000007    0.000000
> O(Fragment=2)       0.020930    1.999897   -0.000928
> O(Fragment=3)      -1.766147    0.018925    0.938278
> O(Fragment=4)      -0.938235    0.009006   -1.766248
> O(Fragment=5)       0.938236   -0.008993    1.766248
> O(Fragment=6)       1.766148   -0.018912   -0.938278
> O(Fragment=7)      -0.020929   -1.999884    0.000928
> H(Fragment=2)      -0.508951    2.591673   -0.557495
> H(Fragment=2)       0.562411    2.580882    0.555837
> H(Fragment=3)      -2.253533    0.798638    1.248259
> H(Fragment=3)      -2.270468   -0.750283    1.247407
> H(Fragment=4)      -0.542006    0.006388   -2.651473
> H(Fragment=4)      -1.898222    0.017369   -1.902694
> H(Fragment=5)       1.898228   -0.016775    1.902692
> H(Fragment=5)       0.542004   -0.007343    2.651475
> H(Fragment=6)       2.270516    0.750215   -1.247533
> H(Fragment=6)       2.253469   -0.798707   -1.248151
> H(Fragment=7)      -0.562448   -2.580867   -0.555812
> H(Fragment=7)       0.508968   -2.591675    0.557476
>
> Fe 0
> aug-cc-pVTZ
> ****
> H O 0
> aug-cc-pVDZ
> ****
>
> -------------------------
>
> Can someone please let me know how to get around this? Thanks so much!
>
> - Pratima Satish.
> Email: ps544[-]cornell.edu>
>
>


-- 
Pr. Lotfi Belkhiri
Directeur de Recherches - Groupe de Chimie Théorique et Modélisation
Unité de Recherche CHEMS - Université Mentouri de Constantine
jct9_cne2010 ~ yahoo.fr
Fax : +213 (0)31 68 15 45
Homepage :
http://www.umc.edu.dz/vf/Labo/FacScienceExact/site_lacmom/crbst_21.html


From owner-chemistry@ccl.net Mon Jul 29 12:02:01 2013
From: "Oliver Koch oliver.koch _ tu-dortmund.de" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: Research Telegrams at 9th German Conference on Chemoinformatics
Message-Id: <-49032-130729105100-32405-+U5AKrJKf0UwziNjq9tGUA**server.ccl.net>
X-Original-From: "Oliver  Koch" <oliver.koch[-]tu-dortmund.de>
Date: Mon, 29 Jul 2013 10:50:56 -0400


Sent to CCL by: "Oliver  Koch" [oliver.koch*|*tu-dortmund.de]
The divison Chemistry-Information-Computer (CIC) of the German Chemical Society wants to give PhD student the opportunity to present their work in form of short talks as Research Telegrams at the 

9th German Conference on Chemoinformatics
The conference will take place
November, 10. - 12., 2013
FULDA, Germany.

The candidates should be PhD students with excellent results at the end of their thesis work. Submissions of Research Telegrams should be passed by the supervisor directly via Email to Dr. Oliver Koch (oliver.koch ~ tu-dortmund.de). Deadline: September 1, 2013

There will be sessions on:

    Cheminformatics and Drug Discovery
    Molecular Modelling
    Computational Materials Science
    New Developments

The aim of the conference is to reflect and highlight the new role of cheminformatics in the modern information world.
It will span a wide range of subjects related to the use of computers in chemistry, pharmacy, materials science and biology;
> from chem- and bioinformatics to explicit modelling and from industrial applications to fundamental academic research.

The scientific programme will include plenary and contributed lectures, posters and software presentations.
The language of the conference is English.
Registration is now open at:
http://www.gdch.de/gcc2013


From owner-chemistry@ccl.net Mon Jul 29 12:37:00 2013
From: "Bijan Mondal mondal.bijan()gmail.com" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL: ToPMoD package
Message-Id: <-49033-130729122049-13015-oP42rbygZO+bgjQ1bIlZ/A{=}server.ccl.net>
X-Original-From: Bijan Mondal <mondal.bijan*gmail.com>
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Date: Mon, 29 Jul 2013 21:50:43 +0530
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Sent to CCL by: Bijan Mondal [mondal.bijan+*+gmail.com]
--001a11c361fcbfa92a04e2a8df9d
Content-Type: text/plain; charset=ISO-8859-1

Dear Mates,

I want to calculate ELF (electron localization function) and plot them.
Can anyone suggest me any program package which will be helpful? The
program should be freely available for windows.
I heard a package called ToPMoD can calculate ELF. Does anyone knows
whether it is available for windows and it is free?

Thanks you very much.
Any suggestions will be appreciated.

Regards,
Bijan
-- 
*"There are no such electron-deficient compounds,*
*             **only theory-deficient chemists." --* R.E. Rundle

Bijan Mondal
Research Scholar
Mob: 7667156593
Department of Chemistry
I.I.T Madras
Chennai

--001a11c361fcbfa92a04e2a8df9d
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr"><div><div><span style=3D"font-family:tahoma,sans-serif">De=
ar Mates, <br><br></span></div><span style=3D"font-family:tahoma,sans-serif=
">I want to calculate ELF (electron localization function) and plot them. <=
br>
</span></div><span style=3D"font-family:tahoma,sans-serif">Can anyone sugge=
st me any program package which will be helpful? The program should be free=
ly available for windows.<br>I heard a package called ToPMoD can calculate =
ELF. Does anyone knows whether it is available for windows and it is free?<=
br clear=3D"all">
</span><div><div><div><span style=3D"font-family:tahoma,sans-serif"><br></s=
pan></div><div><span style=3D"font-family:tahoma,sans-serif">Thanks you ver=
y much. <br></span></div><div><span style=3D"font-family:tahoma,sans-serif"=
>Any suggestions will be appreciated. <br>
<br></span></div><div><span style=3D"font-family:tahoma,sans-serif">Regards=
,<br></span></div><div><span style=3D"font-family:tahoma,sans-serif">Bijan<=
br></span></div><div><span style=3D"font-family:tahoma,sans-serif">-- <br><=
/span><div>
<span style=3D"font-family:tahoma,sans-serif"><span style=3D"color:rgb(0,0,=
153)"><i><font style=3D"background-color:rgb(255,255,255)">&quot;<font><fon=
t>There are no</font> such electron-deficient compounds,</font></font></i><=
/span></span></div>
<div><span style=3D"font-family:tahoma,sans-serif"><span style=3D"color:rgb=
(0,0,153)"><i><font style=3D"background-color:rgb(255,255,255)"><font>=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 <b>=A0</b></font></font></i></span><span sty=
le=3D"color:rgb(0,0,153)"><font><font><font><font style=3D"background-color=
:rgb(255,255,255)"><font color=3D"#000099"><i>only theory-deficient chemist=
s.&quot; --</i> R.E. Rundle<br>
</font></font></font></font></font></span></span></div><span style=3D"font-=
family:tahoma,sans-serif"></span><div><span style=3D"font-family:tahoma,san=
s-serif"><span style=3D"color:rgb(0,0,153)"></span>=A0</span></div><div><sp=
an style=3D"font-family:tahoma,sans-serif"><span style=3D"color:rgb(0,0,153=
)">Bijan Mondal<br>
Research Scholar</span></span></div>
<div><span style=3D"font-family:tahoma,sans-serif"><span style=3D"color:rgb=
(0,0,153)">Mob: 7667156593<br>Department of Chemistry<br>I.I.T Madras<br>Ch=
ennai</span><br></span></div>
</div></div></div></div>

--001a11c361fcbfa92a04e2a8df9d--


From owner-chemistry@ccl.net Mon Jul 29 13:11:00 2013
From: "Philippe Bourassa philippe.bourassa#%#uqtr.ca" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian 09: how to fragment molecules
Message-Id: <-49034-130729125007-433-JOiXl1s335UmY/2LZmLC5g#,#server.ccl.net>
X-Original-From: Philippe Bourassa <philippe.bourassa\a/uqtr.ca>
Content-Type: multipart/alternative; boundary=047d7bf0f0046e282904e2a948c6
Date: Mon, 29 Jul 2013 12:49:59 -0400
MIME-Version: 1.0


Sent to CCL by: Philippe Bourassa [philippe.bourassa:_:uqtr.ca]
--047d7bf0f0046e282904e2a948c6
Content-Type: text/plain; charset=ISO-8859-1

I don't think Gaussian can do calculations with that many fragments. I
would try the calculation using 2 fragments. 1 for iron and the other for
all 6 water molecules.


2013/7/24 Pratima Satish ps544- -cornell.edu <owner-chemistry:+:ccl.net>

>
> Sent to CCL by: "Pratima  Satish" [ps544^cornell.edu]
> Hi,
>
> I am trying to define a transition metal complex in Gaussian 09 with
> localised charges - for instance, a hexaaquairon complex [Fe(H2O)6]2+,
> where
> the iron centre specifically has a +2 charge and all the water ligands
> have 0
> charge. However, I am not fully sure as to how to use the Guess=Fragment
> feature in Gaussian, which keeps giving me the following error message:
>
> "This type of calculation cannot be archived."
>
> I am including my input file:
> -------------------------
>
> #n UB3LYP/Gen Opt Guess=(Only,Fragment=7)
>
> Hexaaquairon(2) bond length 2.0 A high spin (multiplicity 5) fragmented
> into
> Fe2+ and 6 waters
>
> 2 5, 2 5, 0 1, 0 1, 0 1, 0 1, 0 1, 0 1
> Fe(Fragment=1)      0.000000    0.000007    0.000000
> O(Fragment=2)       0.020930    1.999897   -0.000928
> O(Fragment=3)      -1.766147    0.018925    0.938278
> O(Fragment=4)      -0.938235    0.009006   -1.766248
> O(Fragment=5)       0.938236   -0.008993    1.766248
> O(Fragment=6)       1.766148   -0.018912   -0.938278
> O(Fragment=7)      -0.020929   -1.999884    0.000928
> H(Fragment=2)      -0.508951    2.591673   -0.557495
> H(Fragment=2)       0.562411    2.580882    0.555837
> H(Fragment=3)      -2.253533    0.798638    1.248259
> H(Fragment=3)      -2.270468   -0.750283    1.247407
> H(Fragment=4)      -0.542006    0.006388   -2.651473
> H(Fragment=4)      -1.898222    0.017369   -1.902694
> H(Fragment=5)       1.898228   -0.016775    1.902692
> H(Fragment=5)       0.542004   -0.007343    2.651475
> H(Fragment=6)       2.270516    0.750215   -1.247533
> H(Fragment=6)       2.253469   -0.798707   -1.248151
> H(Fragment=7)      -0.562448   -2.580867   -0.555812
> H(Fragment=7)       0.508968   -2.591675    0.557476
>
> Fe 0
> aug-cc-pVTZ
> ****
> H O 0
> aug-cc-pVDZ
> ****
>
> -------------------------
>
> Can someone please let me know how to get around this? Thanks so much!
>
> - Pratima Satish.
> Email: ps544[-]cornell.edu>
>
>

--047d7bf0f0046e282904e2a948c6
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr">I don&#39;t think Gaussian can do calculations with that m=
any fragments. I would try the calculation using 2 fragments. 1 for iron an=
d the other for all 6 water molecules.<br></div><div class=3D"gmail_extra">=
<br>
<br><div class=3D"gmail_quote">2013/7/24 Pratima Satish ps544- -<a href=3D"=
http://cornell.edu">cornell.edu</a> <span dir=3D"ltr">&lt;<a href=3D"mailto=
:owner-chemistry:+:ccl.net" target=3D"_blank">owner-chemistry:+:ccl.net</a>&gt;=
</span><br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><br>
Sent to CCL by: &quot;Pratima =A0Satish&quot; [ps544^<a href=3D"http://corn=
ell.edu" target=3D"_blank">cornell.edu</a>]<br>
Hi,<br>
<br>
I am trying to define a transition metal complex in Gaussian 09 with<br>
localised charges - for instance, a hexaaquairon complex [Fe(H2O)6]2+, wher=
e<br>
the iron centre specifically has a +2 charge and all the water ligands have=
 0<br>
charge. However, I am not fully sure as to how to use the Guess=3DFragment<=
br>
feature in Gaussian, which keeps giving me the following error message:<br>
<br>
&quot;This type of calculation cannot be archived.&quot;<br>
<br>
I am including my input file:<br>
-------------------------<br>
<br>
#n UB3LYP/Gen Opt Guess=3D(Only,Fragment=3D7)<br>
<br>
Hexaaquairon(2) bond length 2.0 A high spin (multiplicity 5) fragmented int=
o<br>
Fe2+ and 6 waters<br>
<br>
2 5, 2 5, 0 1, 0 1, 0 1, 0 1, 0 1, 0 1<br>
Fe(Fragment=3D1) =A0 =A0 =A00.000000 =A0 =A00.000007 =A0 =A00.000000<br>
O(Fragment=3D2) =A0 =A0 =A0 0.020930 =A0 =A01.999897 =A0 -0.000928<br>
O(Fragment=3D3) =A0 =A0 =A0-1.766147 =A0 =A00.018925 =A0 =A00.938278<br>
O(Fragment=3D4) =A0 =A0 =A0-0.938235 =A0 =A00.009006 =A0 -1.766248<br>
O(Fragment=3D5) =A0 =A0 =A0 0.938236 =A0 -0.008993 =A0 =A01.766248<br>
O(Fragment=3D6) =A0 =A0 =A0 1.766148 =A0 -0.018912 =A0 -0.938278<br>
O(Fragment=3D7) =A0 =A0 =A0-0.020929 =A0 -1.999884 =A0 =A00.000928<br>
H(Fragment=3D2) =A0 =A0 =A0-0.508951 =A0 =A02.591673 =A0 -0.557495<br>
H(Fragment=3D2) =A0 =A0 =A0 0.562411 =A0 =A02.580882 =A0 =A00.555837<br>
H(Fragment=3D3) =A0 =A0 =A0-2.253533 =A0 =A00.798638 =A0 =A01.248259<br>
H(Fragment=3D3) =A0 =A0 =A0-2.270468 =A0 -0.750283 =A0 =A01.247407<br>
H(Fragment=3D4) =A0 =A0 =A0-0.542006 =A0 =A00.006388 =A0 -2.651473<br>
H(Fragment=3D4) =A0 =A0 =A0-1.898222 =A0 =A00.017369 =A0 -1.902694<br>
H(Fragment=3D5) =A0 =A0 =A0 1.898228 =A0 -0.016775 =A0 =A01.902692<br>
H(Fragment=3D5) =A0 =A0 =A0 0.542004 =A0 -0.007343 =A0 =A02.651475<br>
H(Fragment=3D6) =A0 =A0 =A0 2.270516 =A0 =A00.750215 =A0 -1.247533<br>
H(Fragment=3D6) =A0 =A0 =A0 2.253469 =A0 -0.798707 =A0 -1.248151<br>
H(Fragment=3D7) =A0 =A0 =A0-0.562448 =A0 -2.580867 =A0 -0.555812<br>
H(Fragment=3D7) =A0 =A0 =A0 0.508968 =A0 -2.591675 =A0 =A00.557476<br>
<br>
Fe 0<br>
aug-cc-pVTZ<br>
****<br>
H O 0<br>
aug-cc-pVDZ<br>
****<br>
<br>
-------------------------<br>
<br>
Can someone please let me know how to get around this? Thanks so much!<br>
<br>
- Pratima Satish.<br>
Email: ps544[-]<a href=3D"http://cornell.edu" target=3D"_blank">cornell.edu=
</a><br>
<br>
<br>
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--047d7bf0f0046e282904e2a948c6--


From owner-chemistry@ccl.net Mon Jul 29 17:33:00 2013
From: "Francois Zielinski francois.zielinski|*|manchester.ac.uk" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL: ToPMoD package
Message-Id: <-49035-130729173141-8329-in8UpaX1aKOTbTmdl7tGDw!A!server.ccl.net>
X-Original-From: Francois Zielinski <francois.zielinski[]manchester.ac.uk>
Content-Language: en-US
Content-Type: multipart/alternative;
	boundary="_000_3068BCD5C0404D4E9C44F64F4000B64225C77EMBXP02dsmanacuk_"
Date: Mon, 29 Jul 2013 21:31:33 +0000
MIME-Version: 1.0


Sent to CCL by: Francois Zielinski [francois.zielinski|a|manchester.ac.uk]
--_000_3068BCD5C0404D4E9C44F64F4000B64225C77EMBXP02dsmanacuk_
Content-Type: text/plain; charset="iso-8859-1"
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Dear Bijan,

TopMoD can be found here, in its 2009 version : http://www.lct.jussieu.fr/p=
agesperso/silvi/topmod.html
I personally use DGrid, that is a bit more recent and still maintained : ht=
tp://www.cpfs.mpg.de/~kohout/dgrid.html

Both are free, but I did not tried these on Windows.

Cheers,
Fran=E7ois






________________________________
> From: owner-chemistry+francois.zielinski=3D=3Dmanchester.ac.uk],[ccl.net [own=
er-chemistry+francois.zielinski=3D=3Dmanchester.ac.uk],[ccl.net] on behalf of=
 Bijan Mondal mondal.bijan()gmail.com [owner-chemistry],[ccl.net]
Sent: Monday, July 29, 2013 5:20 PM
To: Francois Zielinski
Subject: CCL: ToPMoD package

Dear Mates,

I want to calculate ELF (electron localization function) and plot them.
Can anyone suggest me any program package which will be helpful? The progra=
m should be freely available for windows.
I heard a package called ToPMoD can calculate ELF. Does anyone knows whethe=
r it is available for windows and it is free?

Thanks you very much.
Any suggestions will be appreciated.

Regards,
Bijan
--
"There are no such electron-deficient compounds,
             only theory-deficient chemists." -- R.E. Rundle

Bijan Mondal
Research Scholar
Mob: 7667156593
Department of Chemistry
I.I.T Madras
Chennai

--_000_3068BCD5C0404D4E9C44F64F4000B64225C77EMBXP02dsmanacuk_
Content-Type: text/html; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

<html dir=3D"ltr">
<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3Diso-8859-=
1">
<style id=3D"owaParaStyle" type=3D"text/css">P {margin-top:0;margin-bottom:=
0;}</style>
</head>
<body ocsi=3D"0" fpstyle=3D"1">
<div style=3D"direction: ltr;font-family: Tahoma;color: #000000;font-size: =
10pt;">Dear Bijan,<br>
<br>
TopMoD can be found here, in its 2009 version : <a href=3D"http://www.lct.j=
ussieu.fr/pagesperso/silvi/topmod.html" target=3D"_blank">
http://www.lct.jussieu.fr/pagesperso/silvi/topmod.html</a><br>
I personally use DGrid, that is a bit more recent and still maintained : <a=
 href=3D"http://www.cpfs.mpg.de/~kohout/dgrid.html" target=3D"_blank">
http://www.cpfs.mpg.de/~kohout/dgrid.html</a><br>
<br>
Both are free, but I did not tried these on Windows.<br>
<br>
Cheers,<br>
Fran=E7ois<br>
<br>
<br>
<br>
<br>
<br>
<br>
<div style=3D"font-family: Times New Roman; color: #000000; font-size: 16px=
">
<hr tabindex=3D"-1">
<div style=3D"direction: ltr;" id=3D"divRpF433762"><font color=3D"#000000" =
face=3D"Tahoma" size=3D"2"><b>From:</b> owner-chemistry&#43;francois.zielin=
ski=3D=3Dmanchester.ac.uk],[ccl.net [owner-chemistry&#43;francois.zielinski=
=3D=3Dmanchester.ac.uk],[ccl.net] on behalf of Bijan Mondal mondal.bijan()gma=
il.com
 [owner-chemistry],[ccl.net]<br>
<b>Sent:</b> Monday, July 29, 2013 5:20 PM<br>
<b>To:</b> Francois Zielinski<br>
<b>Subject:</b> CCL: ToPMoD package<br>
</font><br>
</div>
<div></div>
<div>
<div dir=3D"ltr">
<div>
<div><span style=3D"font-family:tahoma,sans-serif">Dear Mates, <br>
<br>
</span></div>
<span style=3D"font-family:tahoma,sans-serif">I want to calculate ELF (elec=
tron localization function) and plot them.
<br>
</span></div>
<span style=3D"font-family:tahoma,sans-serif">Can anyone suggest me any pro=
gram package which will be helpful? The program should be freely available =
for windows.<br>
I heard a package called ToPMoD can calculate ELF. Does anyone knows whethe=
r it is available for windows and it is free?<br clear=3D"all">
</span>
<div>
<div>
<div><span style=3D"font-family:tahoma,sans-serif"><br>
</span></div>
<div><span style=3D"font-family:tahoma,sans-serif">Thanks you very much. <b=
r>
</span></div>
<div><span style=3D"font-family:tahoma,sans-serif">Any suggestions will be =
appreciated.
<br>
<br>
</span></div>
<div><span style=3D"font-family:tahoma,sans-serif">Regards,<br>
</span></div>
<div><span style=3D"font-family:tahoma,sans-serif">Bijan<br>
</span></div>
<div><span style=3D"font-family:tahoma,sans-serif">-- <br>
</span>
<div><span style=3D"font-family:tahoma,sans-serif"><span style=3D"color:rgb=
(0,0,153)"><i><font style=3D"background-color:rgb(255,255,255)">&quot;<font=
><font>There are no</font> such electron-deficient compounds,</font></font>=
</i></span></span></div>
<div><span style=3D"font-family:tahoma,sans-serif"><span style=3D"color:rgb=
(0,0,153)"><i><font style=3D"background-color:rgb(255,255,255)"><font>&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
<b>&nbsp;</b></font></font></i></span><span style=3D"color:rgb(0,0,153)"><f=
ont><font><font><font style=3D"background-color:rgb(255,255,255)"><font col=
or=3D"#000099"><i>only theory-deficient chemists.&quot; --</i> R.E. Rundle<=
br>
</font></font></font></font></font></span></span></div>
<span style=3D"font-family:tahoma,sans-serif"></span>
<div><span style=3D"font-family:tahoma,sans-serif"><span style=3D"color:rgb=
(0,0,153)"></span>&nbsp;</span></div>
<div><span style=3D"font-family:tahoma,sans-serif"><span style=3D"color:rgb=
(0,0,153)">Bijan Mondal<br>
Research Scholar</span></span></div>
<div><span style=3D"font-family:tahoma,sans-serif"><span style=3D"color:rgb=
(0,0,153)">Mob: 7667156593<br>
Department of Chemistry<br>
I.I.T Madras<br>
Chennai</span><br>
</span></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</body>
</html>

--_000_3068BCD5C0404D4E9C44F64F4000B64225C77EMBXP02dsmanacuk_--


From owner-chemistry@ccl.net Mon Jul 29 18:08:01 2013
From: "sobereva-$-sina.com" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL: ToPMoD package
Message-Id: <-49036-130729163823-4160-SvKToa1BbSGTxsA/R4cw1g,server.ccl.net>
X-Original-From: <sobereva]![sina.com>
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--=-sinamail_alt_9204f17ef5f4a5f0e81c303bc92c0a4d--


From owner-chemistry@ccl.net Mon Jul 29 23:08:00 2013
From: "Jose S ez josesaez(a)uv.es" <owner-chemistry]-[server.ccl.net>
To: CCL
Subject: CCL: Singlet biradicals in CASSCF
Message-Id: <-49037-130729155700-32029-ee9Z4tw7a2KL1DO1P/sxVQ]-[server.ccl.net>
X-Original-From: "Jose  S  ez" <josesaez===uv.es>
Date: Mon, 29 Jul 2013 15:56:58 -0400


Sent to CCL by: "Jose  S  ez" [josesaez]|[uv.es]
Hi all,

Actually, I am trying to compute the dissociation energy of the C1-C2 carbon 
bond of 1,2-diphenylcyclobutane (neutral singlet).  I have tried to do so with 
DFT methods, but all of them fail in representing the final product as an open 
shell singlet biradical yielding a closed shell singlet with <S**2> = 0.000 
(any atom has spin density on it and testing the stability of the closed shell 
wavefunction against the open shell one tells me that the closed shell 
wavefunction is stable under the perturbations considered).

Since the dissociation product is a singlet biradical, I need a 
multideterminantal method such as CASSCF.  The problem I have is the size of 
the active space I must consider in my calculations.  If this product would be 
a pure biradical, a CASSCF(2,2) would be enough, but I think that it is more a 
biradicaloid, so it needs a bigger active space.  To clutter more this 
decision, both unpaired electrons are on benzylic positions.  Therefore, a 
huge CASSCF(14,14) calculation with a proper selection of orbitals is my 
unique option? (the 14 orbitals of the active space come from the addition of 
6 orbitals per phenyl ring plus 2 orbitals of the benzylic positions).

Thank you in advance,

Jose Sez