From owner-chemistry@ccl.net Thu Apr 19 02:14:01 2012
From: "Nancy nancy5villa__gmail.com" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL: Methanesulfinamide Stability and Synthesis
Message-Id: <-46719-120419021249-17919-0a+Ujwz+/NhPr3qJbIzA3A#,#server.ccl.net>
X-Original-From: Nancy <nancy5villa%x%gmail.com>
Content-Type: multipart/alternative; boundary=20cf3074b61a554c4e04be020f77
Date: Wed, 18 Apr 2012 23:12:43 -0700
MIME-Version: 1.0


Sent to CCL by: Nancy [nancy5villa++gmail.com]
--20cf3074b61a554c4e04be020f77
Content-Type: text/plain; charset=ISO-8859-1

Hello All,

I would greatly appreciate it if anyone has information on the stability of
methanesulfinamide (SMILES: C[S](=O)N([H])[H]), as well as it's stability
in water.

Thank you.

--20cf3074b61a554c4e04be020f77
Content-Type: text/html; charset=ISO-8859-1

Hello All,<br><br>I would greatly appreciate it if anyone has information on the stability of methanesulfinamide (SMILES: C[S](=O)N([H])[H]), as well as it&#39;s stability in water.<br><br>Thank you.<br><br><br><br>

--20cf3074b61a554c4e04be020f77--


From owner-chemistry@ccl.net Thu Apr 19 06:05:00 2012
From: "shamsa alina shamsa.pakistan|-|yahoo.com" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL: solubility of donors solar cells materials
Message-Id: <-46720-120419060317-5491-Xepe/52SZEji7/uTnHkX+A=server.ccl.net>
X-Original-From: "shamsa  alina" <shamsa.pakistan(a)yahoo.com>
Date: Thu, 19 Apr 2012 06:03:15 -0400


Sent to CCL by: "shamsa  alina" [shamsa.pakistan_+_yahoo.com]
my question is following :
usually we also add alkyl groups in molecules for solubility purpose  during computational (theoritical) calculation  i.e. in donor material for organic solar cells ,
 i want to know detail , why should donor solar cell material be soluble?


From owner-chemistry@ccl.net Thu Apr 19 07:23:00 2012
From: "Kalaivanan Nagarajan kalaichemis+/-gmail.com" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL: Bio Structures
Message-Id: <-46721-120419072226-14833-0d4o9gQqCvJx9/R95eHD/Q|,|server.ccl.net>
X-Original-From: "Kalaivanan  Nagarajan" <kalaichemis{=}gmail.com>
Date: Thu, 19 Apr 2012 07:22:22 -0400


Sent to CCL by: "Kalaivanan  Nagarajan" [kalaichemis__gmail.com]
Dear All,

I am trying to draw DNA quadruplex structure in Maestro as well as in 
Hyperchem. But i could not succeed in getting the quadruplex. Can anyone help 
me to do that. Otherwise, suggest me the software which can be used for this 
purpose.  Thanks in advance...


From owner-chemistry@ccl.net Thu Apr 19 08:58:01 2012
From: "Mohammed Aly eliwa Chemist.msaleh-,-yahoo.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: A problem
Message-Id: <-46722-120419015156-25162-AaC8lGAgyHIS7fIfWWKqiA/a\server.ccl.net>
X-Original-From: "Mohammed Aly eliwa" <Chemist.msaleh##yahoo.com>
Date: Thu, 19 Apr 2012 01:51:53 -0400


Sent to CCL by: "Mohammed Aly eliwa" [Chemist.msaleh:-:yahoo.com]
Hi all

I got an error message during optimization for the singlet says:
"The combination of multiplicity 1 and   869 electrons is impossible"

I found one of the website suggests to remove the two commands in the .com file:
%nprocshared=8
%nprocLinda=1

When I did that, now I have another error message says:
"route card not found".

I do not know what you suggest to me to overcome these errors as I am new to theoritical Chemistry.

Thank you in advace for your help.

BR,
M. Abdelhameed


From owner-chemistry@ccl.net Thu Apr 19 09:33:01 2012
From: "Faina faina.dubnikov/a\mail.huji.ac.il" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL: paricular optimization
Message-Id: <-46723-120419063051-18950-FD5eaQUjUmALNAryVa0QjQ,server.ccl.net>
X-Original-From: "Faina" <faina.dubnikov ~~ mail.huji.ac.il>
Content-Type: multipart/alternative;
	boundary="----=_NextPart_000_0401_01CD1E30.9B3EA590"
Date: Thu, 19 Apr 2012 13:30:37 +0300
MIME-Version: 1.0


Sent to CCL by: "Faina" [faina.dubnikov.:.mail.huji.ac.il]
This is a multi-part message in MIME format.

------=_NextPart_000_0401_01CD1E30.9B3EA590
Content-Type: text/plain;
	charset="windows-1255"
Content-Transfer-Encoding: quoted-printable

Dear CCL subscribers

=20

I want to do particular optimization in system, which contains four =
molecules. I should optimize one from them with exactly saved =
orientation (distances and angles) relative three other parts of this =
system.=20

I succeed to save orientation relative the molecule via which my =
optimized molecule is defined. However, its orientation relative other =
two parts of the system changes.=20

 Is there some possibility to dissolve this problem?

=20

Thanks in advance

=20

Faina

------=_NextPart_000_0401_01CD1E30.9B3EA590
Content-Type: text/html;
	charset="windows-1255"
Content-Transfer-Encoding: quoted-printable

<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META content=3D"text/html; charset=3Dwindows-1255" =
http-equiv=3DContent-Type>
<META name=3DGENERATOR content=3D"MSHTML 8.00.6001.19222">
<STYLE></STYLE>
</HEAD>
<BODY bgColor=3D#ffffff>
<DIV><FONT size=3D2 face=3DArial>
<P style=3D"MARGIN: 0cm 0cm 0pt" class=3DMsoNormal><FONT size=3D3=20
face=3D"Times New Roman">Dear CCL subscribers</FONT></P>
<P style=3D"MARGIN: 0cm 0cm 0pt" class=3DMsoNormal><?xml:namespace =
prefix =3D o ns =3D=20
"urn:schemas-microsoft-com:office:office" /><o:p><FONT size=3D3=20
face=3D"Times New Roman">&nbsp;</FONT></o:p></P>
<P style=3D"MARGIN: 0cm 0cm 0pt" class=3DMsoNormal><FONT size=3D3=20
face=3D"Times New Roman">I want to do particular optimization in system, =
which=20
contains four molecules. I should optimize one from them with exactly =
saved=20
orientation (distances and angles) relative three other parts of this =
system.=20
</FONT></P>
<P style=3D"MARGIN: 0cm 0cm 0pt" class=3DMsoNormal><FONT size=3D3=20
face=3D"Times New Roman">I succeed to save orientation relative the =
molecule via=20
which my optimized molecule is defined. However, its orientation =
relative other=20
two parts of the system changes. </FONT></P>
<P style=3D"MARGIN: 0cm 0cm 0pt" class=3DMsoNormal><FONT size=3D3><FONT=20
face=3D"Times New Roman"><SPAN style=3D"mso-spacerun: =
yes">&nbsp;</SPAN>Is there=20
some possibility to dissolve this problem?</FONT></FONT></P>
<P style=3D"MARGIN: 0cm 0cm 0pt" class=3DMsoNormal><o:p><FONT size=3D3=20
face=3D"Times New Roman">&nbsp;</FONT></o:p></P>
<P style=3D"MARGIN: 0cm 0cm 0pt" class=3DMsoNormal><FONT size=3D3=20
face=3D"Times New Roman">Thanks in advance</FONT></P>
<P style=3D"MARGIN: 0cm 0cm 0pt" class=3DMsoNormal><o:p><FONT size=3D3=20
face=3D"Times New Roman">&nbsp;</FONT></o:p></P>
<P style=3D"MARGIN: 0cm 0cm 0pt" class=3DMsoNormal><FONT size=3D3=20
face=3D"Times New Roman">Faina</FONT></P></FONT></DIV></BODY></HTML>

------=_NextPart_000_0401_01CD1E30.9B3EA590--


From owner-chemistry@ccl.net Thu Apr 19 10:25:01 2012
From: "Esteban Gabriel Vega Hissi egvega_-_gmail.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: paricular optimization
Message-Id: <-46724-120419102428-22434-XEGze+UI5r58Ul8PhtoYgA-,-server.ccl.net>
X-Original-From: Esteban Gabriel Vega Hissi <egvega{}gmail.com>
Content-Type: multipart/alternative; boundary=f46d044473af57d36504be08eda0
Date: Thu, 19 Apr 2012 11:23:57 -0300
MIME-Version: 1.0


Sent to CCL by: Esteban Gabriel Vega Hissi [egvega()gmail.com]
--f46d044473af57d36504be08eda0
Content-Type: text/plain; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Hi,
Which program do you use to perform the optimization?


2012/4/19 Faina faina.dubnikov/amail.huji.ac.il <owner-chemistry!=!ccl.net>

> **
>
> Dear CCL subscribers
>
> **** **
>
> I want to do particular optimization in system, which contains four
> molecules. I should optimize one from them with exactly saved orientation
> (distances and angles) relative three other parts of this system.
>
> I succeed to save orientation relative the molecule via which my optimize=
d
> molecule is defined. However, its orientation relative other two parts of
> the system changes.
>
>  Is there some possibility to dissolve this problem?
>
> ** **
>
> Thanks in advance
>
> ** **
>
> Faina
>



--=20
Esteban Gabriel Vega Hissi
=C1rea de Qu=EDmica F=EDsica
Departamento de Qu=EDmica
Universidad Nacional de San Luis
Argentina

--f46d044473af57d36504be08eda0
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Hi,<br>Which program do you use to perform the optimization?<br><br><br><di=
v class=3D"gmail_quote">2012/4/19 Faina faina.dubnikov/<a href=3D"http://am=
ail.huji.ac.il">amail.huji.ac.il</a> <span dir=3D"ltr">&lt;<a href=3D"mailt=
o:owner-chemistry!=!ccl.net">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"><u></u>





<div bgcolor=3D"#ffffff">
<div><font face=3D"Arial">
<p style=3D"MARGIN:0cm 0cm 0pt" class=3D"MsoNormal"><font face=3D"Times New=
 Roman" size=3D"3">Dear CCL subscribers</font></p>
<p style=3D"MARGIN:0cm 0cm 0pt" class=3D"MsoNormal"><u></u><u></u><font fac=
e=3D"Times New Roman" size=3D"3">=A0</font><u></u></p>
<p style=3D"MARGIN:0cm 0cm 0pt" class=3D"MsoNormal"><font face=3D"Times New=
 Roman" size=3D"3">I want to do particular optimization in system, which=20
contains four molecules. I should optimize one from them with exactly saved=
=20
orientation (distances and angles) relative three other parts of this syste=
m.=20
</font></p>
<p style=3D"MARGIN:0cm 0cm 0pt" class=3D"MsoNormal"><font face=3D"Times New=
 Roman" size=3D"3">I succeed to save orientation relative the molecule via=
=20
which my optimized molecule is defined. However, its orientation relative o=
ther=20
two parts of the system changes. </font></p>
<p style=3D"MARGIN:0cm 0cm 0pt" class=3D"MsoNormal"><font size=3D"3"><font =
face=3D"Times New Roman"><span>=A0</span>Is there=20
some possibility to dissolve this problem?</font></font></p>
<p style=3D"MARGIN:0cm 0cm 0pt" class=3D"MsoNormal"><u></u><font face=3D"Ti=
mes New Roman" size=3D"3">=A0</font><u></u></p>
<p style=3D"MARGIN:0cm 0cm 0pt" class=3D"MsoNormal"><font face=3D"Times New=
 Roman" size=3D"3">Thanks in advance</font></p><span class=3D"HOEnZb"><font=
 color=3D"#888888">
<p style=3D"MARGIN:0cm 0cm 0pt" class=3D"MsoNormal"><u></u><font face=3D"Ti=
mes New Roman" size=3D"3">=A0</font><u></u></p>
<p style=3D"MARGIN:0cm 0cm 0pt" class=3D"MsoNormal"><font face=3D"Times New=
 Roman" size=3D"3">Faina</font></p></font></span></font></div></div>
</blockquote></div><br><br clear=3D"all"><br>-- <br>Esteban Gabriel Vega Hi=
ssi<br>=C1rea de Qu=EDmica F=EDsica<br>Departamento de Qu=EDmica<br>Univers=
idad Nacional de San Luis<br>Argentina<br><br>

--f46d044473af57d36504be08eda0--


From owner-chemistry@ccl.net Thu Apr 19 11:05:01 2012
From: "Mehboob Alam mehboob.cu:_:gmail.com" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: A problem
Message-Id: <-46725-120419093204-22105-5ibjg9gtDfZ9Gn83bH+STQ.@.server.ccl.net>
X-Original-From: Mehboob Alam <mehboob.cu*gmail.com>
Content-Type: multipart/alternative; boundary=f46d04083e45e46b8304be083145
Date: Thu, 19 Apr 2012 15:31:52 +0200
MIME-Version: 1.0


Sent to CCL by: Mehboob Alam [mehboob.cu]|[gmail.com]
--f46d04083e45e46b8304be083145
Content-Type: text/plain; charset=ISO-8859-1

Hello Abdelhameed,

The first error you got is quite self-explanatory - it says that with 869
electrons you can not get a singlet state. And this error has nothing to do
with the lines -

%nprocshared=8
%nprocLinda=1

The spin multiplicity for your system should be 2 (i.e. doublet).

Good Luck,
Mehboob

On Thu, Apr 19, 2012 at 7:51 AM, Mohammed Aly eliwa Chemist.msaleh-,-
yahoo.com <owner-chemistry%a%ccl.net> wrote:

>
> Sent to CCL by: "Mohammed Aly eliwa" [Chemist.msaleh:-:yahoo.com]
> Hi all
>
> I got an error message during optimization for the singlet says:
> "The combination of multiplicity 1 and   869 electrons is impossible"
>
> I found one of the website suggests to remove the two commands in the .com
> file:
> %nprocshared=8
> %nprocLinda=1
>
> When I did that, now I have another error message says:
> "route card not found".
>
> I do not know what you suggest to me to overcome these errors as I am new
> to theoritical Chemistry.
>
> Thank you in advace for your help.
>
> BR,
> M. Abdelhameed>
>
>

--f46d04083e45e46b8304be083145
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Hello Abdelhameed,<div><br></div><div>The first error you got is quite self=
-explanatory - it says that with 869 electrons you can not get a singlet st=
ate. And this error has nothing to do with the lines -=A0</div><div><br></d=
iv>
<div>%nprocshared=3D8<br>%nprocLinda=3D1<br></div><div><br></div><div>The s=
pin multiplicity for your system should be 2 (i.e. doublet).</div><div><br>=
</div><div>Good Luck,</div><div>Mehboob<br><br><div class=3D"gmail_quote">O=
n Thu, Apr 19, 2012 at 7:51 AM, Mohammed Aly eliwa Chemist.msaleh-,-<a href=
=3D"http://yahoo.com">yahoo.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto=
:owner-chemistry%a%ccl.net">owner-chemistry%a%ccl.net</a>&gt;</span> wrote:<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;Mohammed Aly eliwa&quot; [Chemist.msaleh:-:<a href=3D=
"http://yahoo.com" target=3D"_blank">yahoo.com</a>]<br>
Hi all<br>
<br>
I got an error message during optimization for the singlet says:<br>
&quot;The combination of multiplicity 1 and =A0 869 electrons is impossible=
&quot;<br>
<br>
I found one of the website suggests to remove the two commands in the .com =
file:<br>
%nprocshared=3D8<br>
%nprocLinda=3D1<br>
<br>
When I did that, now I have another error message says:<br>
&quot;route card not found&quot;.<br>
<br>
I do not know what you suggest to me to overcome these errors as I am new t=
o theoritical Chemistry.<br>
<br>
Thank you in advace for your help.<br>
<br>
BR,<br>
M. Abdelhameed<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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</blockquote></div><br></div>

--f46d04083e45e46b8304be083145--


From owner-chemistry@ccl.net Thu Apr 19 11:40:00 2012
From: "=?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= jurgen=chalmers.se" <owner-chemistry__server.ccl.net>
To: CCL
Subject: CCL: A problem
Message-Id: <-46726-120419102749-25457-MHi2ESFT3KsWAFcdYA7kHw__server.ccl.net>
X-Original-From: =?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= <jurgen=chalmers.se>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="iso-8859-1"
Date: Thu, 19 Apr 2012 16:27:38 +0200
MIME-Version: 1.0 (Apple Message framework v1084)


Sent to CCL by: =?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= [jurgen-x-chalmers.se]
Dear Mohammed,

Could you send a complete copy of your input file? With that available, the error should be easy to locate.

Kind regards,
Jürgen Gräfenstein

On Apr 19, 2012, at 7:51 AM, Mohammed Aly eliwa Chemist.msaleh-,-yahoo.com wrote:

> 
> Sent to CCL by: "Mohammed Aly eliwa" [Chemist.msaleh:-:yahoo.com]
> Hi all
> 
> I got an error message during optimization for the singlet says:
> "The combination of multiplicity 1 and   869 electrons is impossible"
> 
> I found one of the website suggests to remove the two commands in the .com file:
> %nprocshared=8
> %nprocLinda=1
> 
> When I did that, now I have another error message says:
> "route card not found".
> 
> I do not know what you suggest to me to overcome these errors as I am new to theoritical Chemistry.
> 
> Thank you in advace for your help.
> 
> BR,
> M. Abdelhameed


From owner-chemistry@ccl.net Thu Apr 19 12:15:01 2012
From: "Pezhman Zarabadi-Poor pzarabadip(a)gmail.com" <owner-chemistry(_)server.ccl.net>
To: CCL
Subject: CCL: A problem
Message-Id: <-46727-120419103308-30883-BpwcQ6LlZyfDMdTYWPo57g(_)server.ccl.net>
X-Original-From: "Pezhman Zarabadi-Poor" <pzarabadip|a|gmail.com>
Content-Language: en-us
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
	charset="us-ascii"
Date: Thu, 19 Apr 2012 07:02:51 +0330
MIME-Version: 1.0


Sent to CCL by: "Pezhman Zarabadi-Poor" [pzarabadip~!~gmail.com]
Dear Mohammad,

The first error comes from wrong multiplicity which you have defined. You
have to find out which is the right multiplicity of your system. You can try
2 and higher but YOU have to be aware about the stability of wavefunction
before going further in your calculations. 

Best regards,

Pezhman Zarabadi-Poor
PhD Candidate of Inorganic Chemistry
School of Chemistry
College of Science
University of Tehran
Tehran
Iran
http://tehran.academia.edu/PezhmanZarabadiPoor
http://www.intechopen.com/articles/show/title/synthesis-of-carbon-nanotubes-
using-metal-modified-nanoporous-silicas

-----Original Message-----
> From: owner-chemistry+pzarabadip==gmail.com-$-ccl.net
[mailto:owner-chemistry+pzarabadip==gmail.com-$-ccl.net] On Behalf Of Mohammed
Aly eliwa Chemist.msaleh-,-yahoo.com
Sent: Thursday, April 19, 2012 10:22 AM
To: Zarabadi-Poor, Pezhman 
Subject: CCL: A problem


Sent to CCL by: "Mohammed Aly eliwa" [Chemist.msaleh:-:yahoo.com] Hi all

I got an error message during optimization for the singlet says:
"The combination of multiplicity 1 and   869 electrons is impossible"

I found one of the website suggests to remove the two commands in the .com
file:
%nprocshared=8
%nprocLinda=1

When I did that, now I have another error message says:
"route card not found".

I do not know what you suggest to me to overcome these errors as I am new to
theoritical Chemistry.

Thank you in advace for your help.

BR,
M. Abdelhameedhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Thu Apr 19 12:50:01 2012
From: "Esteban Gabriel Vega Hissi egvega(-)gmail.com" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: A problem
Message-Id: <-46728-120419103920-14283-ZJlsyfeNbMsydqnUonUZig,+,server.ccl.net>
X-Original-From: Esteban Gabriel Vega Hissi <egvega~~gmail.com>
Content-Type: multipart/alternative; boundary=e89a8fb1f18475584904be092252
Date: Thu, 19 Apr 2012 11:38:48 -0300
MIME-Version: 1.0


Sent to CCL by: Esteban Gabriel Vega Hissi [egvega]~[gmail.com]
--e89a8fb1f18475584904be092252
Content-Type: text/plain; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Hi,
Check your molecule structure. You should solve the first problem, charge
and multiplicity, without removing the "%" lines.


On Thu, Apr 19, 2012 at 2:51 AM, Mohammed Aly eliwa Chemist.msaleh-,-
yahoo.com <owner-chemistry^_^ccl.net> wrote:

>
> Sent to CCL by: "Mohammed Aly eliwa" [Chemist.msaleh:-:yahoo.com]
> Hi all
>
> I got an error message during optimization for the singlet says:
> "The combination of multiplicity 1 and   869 electrons is impossible"
>
> I found one of the website suggests to remove the two commands in the .co=
m
> file:
> %nprocshared=3D8
> %nprocLinda=3D1
>
> When I did that, now I have another error message says:
> "route card not found".
>
> I do not know what you suggest to me to overcome these errors as I am new
> to theoritical Chemistry.
>
> Thank you in advace for your help.
>
> BR,
> M. Abdelhameed
>
>
>
> -=3D This is automatically added to each message by the mailing script =
=3D->
>
>


--=20
Esteban Gabriel Vega Hissi
=C1rea de Qu=EDmica F=EDsica
Departamento de Qu=EDmica
Universidad Nacional de San Luis
Argentina

--e89a8fb1f18475584904be092252
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Hi,<br>Check your molecule structure. You should solve the first problem, c=
harge and multiplicity, without removing the &quot;%&quot; lines.<br><br><b=
r><div class=3D"gmail_quote">On Thu, Apr 19, 2012 at 2:51 AM, Mohammed Aly =
eliwa Chemist.msaleh-,-<a href=3D"http://yahoo.com" target=3D"_blank">yahoo=
.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry^_^ccl.net" t=
arget=3D"_blank">owner-chemistry^_^ccl.net</a>&gt;</span> wrote:<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;Mohammed Aly eliwa&quot; [Chemist.msaleh:-:<a href=3D=
"http://yahoo.com" target=3D"_blank">yahoo.com</a>]<br>
Hi all<br>
<br>
I got an error message during optimization for the singlet says:<br>
&quot;The combination of multiplicity 1 and =A0 869 electrons is impossible=
&quot;<br>
<br>
I found one of the website suggests to remove the two commands in the .com =
file:<br>
%nprocshared=3D8<br>
%nprocLinda=3D1<br>
<br>
When I did that, now I have another error message says:<br>
&quot;route card not found&quot;.<br>
<br>
I do not know what you suggest to me to overcome these errors as I am new t=
o theoritical Chemistry.<br>
<br>
Thank you in advace for your help.<br>
<br>
BR,<br>
M. Abdelhameed<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
<br<br=<br<br>
<br>
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<br>
</blockquote></div><br><br clear=3D"all"><br>-- <br>Esteban Gabriel Vega Hi=
ssi<br>=C1rea de Qu=EDmica F=EDsica<br>Departamento de Qu=EDmica<br>Univers=
idad Nacional de San Luis<br>Argentina<br><br>

--e89a8fb1f18475584904be092252--


From owner-chemistry@ccl.net Thu Apr 19 13:25:02 2012
From: "Goedele Roos groos a vub.ac.be" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL: A problem
Message-Id: <-46729-120419105445-28417-dK6ZOgXrKFYtM/HQwwWu6Q###server.ccl.net>
X-Original-From: Goedele Roos <groos{=}vub.ac.be>
Date: Thu, 19 Apr 2012 16:54:10 +0200


Sent to CCL by: Goedele Roos [groos(_)vub.ac.be]
ps. or check the charge that you specify: is it correct according to the structure?


>Sent to CCL by: "Mohammed Aly eliwa" [Chemist.msaleh:-:yahoo.com]
>Hi all
>
>I got an error message during optimization for the singlet says:
>"The combination of multiplicity 1 and   869 electrons is impossible"
>
>I found one of the website suggests to remove the two commands in the .com file:
>%nprocshared=8
>%nprocLinda=1
>
>When I did that, now I have another error message says:
>"route card not found".
>
>I do not know what you suggest to me to overcome these errors as I am new to theoritical Chemistry.
>
>Thank you in advace for your help.
>
>BR,
>M. Abdelhameed>
>
>
>

_____________________________

Goedele Roos, PhD

Department of General Chemistry http://we.vub.ac.be/~algc/
VIB, Department of Structural Biology, Vrije Universiteit Brussel | http://www.structuralbiology.be/
Brussels Center for Redox Biology | http://redox.vub.ac.be/

Vrije Universiteit Brussel, Building G, room 10G714
Pleinlaan 2, 1050 Brussels,Belgium
phone: +32 2 6293312
fax: +32 2 6293317
E-mail: groos~~vub.ac.be


From owner-chemistry@ccl.net Thu Apr 19 14:00:02 2012
From: "Tymofii Nikolaienko tim_mail],[ukr.net" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: A problem
Message-Id: <-46730-120419105809-31580-bNVeN6i+VjlersusO8QZuA^server.ccl.net>
X-Original-From: Tymofii Nikolaienko <tim_mail]~[ukr.net>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=windows-1251; format=flowed
Date: Thu, 19 Apr 2012 17:57:56 +0300
MIME-Version: 1.0


Sent to CCL by: Tymofii Nikolaienko [tim_mail(~)ukr.net]
Dear M. Abdelhameed !

The multiplicity equal to one (2*S+1 = 1) requires that the total spin 
of electrons is zero.
In your system there are 869 electrons, so their total spin can not be 
zero and that
causes an error.

B.W.
Tymofii



19.04.2012 8:51, Mohammed Aly eliwa Chemist.msaleh-,-yahoo.com wrote:
> Sent to CCL by: "Mohammed Aly eliwa" [Chemist.msaleh:-:yahoo.com]
> Hi all
>
> I got an error message during optimization for the singlet says:
> "The combination of multiplicity 1 and   869 electrons is impossible"
>
> I found one of the website suggests to remove the two commands in the .com file:
> %nprocshared=8
> %nprocLinda=1
>
> When I did that, now I have another error message says:
> "route card not found".
>
> I do not know what you suggest to me to overcome these errors as I am new to theoritical Chemistry.
>
> Thank you in advace for your help.
>
> BR,
> M. Abdelhameed>
>
>
>
>


From owner-chemistry@ccl.net Thu Apr 19 14:34:01 2012
From: "Tymofii Nikolaienko tim_mail:+:ukr.net" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: Bio Structures
Message-Id: <-46731-120419110007-3397-COmjWFLZ3IKrUuLc0CO1gw**server.ccl.net>
X-Original-From: Tymofii Nikolaienko <tim_mail]~[ukr.net>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=windows-1251; format=flowed
Date: Thu, 19 Apr 2012 17:59:53 +0300
MIME-Version: 1.0


Sent to CCL by: Tymofii Nikolaienko [tim_mail^ukr.net]
Is it possible for you to take some DNA part from PDB crystal structure 
(pdb.org) ?...


19.04.2012 14:22, Kalaivanan Nagarajan kalaichemis+/-gmail.com wrote:
> Sent to CCL by: "Kalaivanan  Nagarajan" [kalaichemis__gmail.com]
> Dear All,
>
> I am trying to draw DNA quadruplex structure in Maestro as well as in
> Hyperchem. But i could not succeed in getting the quadruplex. Can anyone help
> me to do that. Otherwise, suggest me the software which can be used for this
> purpose.  Thanks in advance...>
>
>
>
>


From owner-chemistry@ccl.net Thu Apr 19 15:09:01 2012
From: "Jussi Lehtola jussi.lehtola(-)helsinki.fi" <owner-chemistry__server.ccl.net>
To: CCL
Subject: CCL: A problem
Message-Id: <-46732-120419101056-1896-uQ89lm/TZIL0Re3zj6u2pg__server.ccl.net>
X-Original-From: Jussi Lehtola <jussi.lehtola]|[helsinki.fi>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=UTF-8
Date: Thu, 19 Apr 2012 17:10:42 +0300
Mime-Version: 1.0


Sent to CCL by: Jussi Lehtola [jussi.lehtola a helsinki.fi]
On Thu, 19 Apr 2012 01:51:53 -0400
"Mohammed Aly eliwa Chemist.msaleh-,-yahoo.com"
<owner-chemistry~!~ccl.net> wrote:
> Sent to CCL by: "Mohammed Aly eliwa" [Chemist.msaleh:-:yahoo.com]
> Hi all
> 
> I got an error message during optimization for the singlet says:
> "The combination of multiplicity 1 and   869 electrons is impossible"

869 electrons CANNOT couple to a singlet. You need an even number of
electrons to be able to couple to a singlet.
-- 
--------------------------------------------------------
Mr. Jussi Lehtola, M. Sc.         Doctoral Student
jussi.lehtola~!~helsinki.fi         Department of Physics
http://www.helsinki.fi/~jzlehtol  University of Helsinki
Office phone: +358 9 191 50 632   Finland
--------------------------------------------------------
Jussi Lehtola, FM                 Tohtorikoulutettava
jussi.lehtola~!~helsinki.fi         Fysiikan laitos
http://www.helsinki.fi/~jzlehtol  Helsingin Yliopisto
Työpuhelin: (0)9 191 50 632
--------------------------------------------------------


From owner-chemistry@ccl.net Thu Apr 19 15:44:01 2012
From: "Flick Coleman wcoleman**wellesley.edu" <owner-chemistry=-=server.ccl.net>
To: CCL
Subject: CCL: A problem
Message-Id: <-46733-120419094921-24087-k8H7I556PnWddTvRqKS7pQ=-=server.ccl.net>
X-Original-From: Flick Coleman <wcoleman]|[wellesley.edu>
Content-Type: multipart/alternative; boundary=f46d04182570c391de04be086f11
Date: Thu, 19 Apr 2012 09:48:30 -0400
MIME-Version: 1.0


Sent to CCL by: Flick Coleman [wcoleman-.-wellesley.edu]
--f46d04182570c391de04be086f11
Content-Type: text/plain; charset=ISO-8859-1

The initial error message is correct - you have an odd number of electrons,
so a singlet spin state is impossible, and the ground spin state must be a
doublet or some other multiple of 2-et.


Cheers,

Flick

_______________
William F. Coleman
Professor of Chemistry
Wellesley College
Wellesley MA 02481

www.wellesley.edu/Chemistry/colemanw.html
www.flicksstuff.com/photos/pictures.html new galleries coming soon




On Thu, Apr 19, 2012 at 1:51 AM, Mohammed Aly eliwa Chemist.msaleh-,-
yahoo.com <owner-chemistry-.-ccl.net> wrote:

>
> Sent to CCL by: "Mohammed Aly eliwa" [Chemist.msaleh:-:yahoo.com]
> Hi all
>
> I got an error message during optimization for the singlet says:
> "The combination of multiplicity 1 and   869 electrons is impossible"
>
> I found one of the website suggests to remove the two commands in the .com
> file:
> %nprocshared=8
> %nprocLinda=1
>
> When I did that, now I have another error message says:
> "route card not found".
>
> I do not know what you suggest to me to overcome these errors as I am new
> to theoritical Chemistry.
>
> Thank you in advace for your help.
>
> BR,
> M. Abdelhameed>
>
>

--f46d04182570c391de04be086f11
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<font color=3D"#3333ff"><font face=3D"verdana,sans-serif">The initial error=
 message is correct - you have an odd number of electrons, so a singlet spi=
n state is impossible, and the ground spin state must be a doublet or some =
other multiple of 2-et.<br>


<br><br clear=3D"all"></font></font><font><span style=3D"font-family:verdan=
a,sans-serif;color:rgb(51,51,255)">Cheers,<br><br>Flick<br><br>____________=
___</span><br style=3D"font-family:verdana,sans-serif;color:rgb(51,51,255)"=
>

<span style=3D"font-family:verdana,sans-serif;color:rgb(51,51,255)">William=
 F. Coleman</span><br style=3D"font-family:verdana,sans-serif;color:rgb(51,=
51,255)">
<span style=3D"font-family:verdana,sans-serif;color:rgb(51,51,255)">Profess=
or of Chemistry</span><br style=3D"font-family:verdana,sans-serif;color:rgb=
(51,51,255)"><span style=3D"font-family:verdana,sans-serif;color:rgb(51,51,=
255)">Wellesley College </span><br style=3D"font-family:verdana,sans-serif;=
color:rgb(51,51,255)">


<span style=3D"font-family:verdana,sans-serif;color:rgb(51,51,255)">Wellesl=
ey MA 02481</span><br style=3D"font-family:verdana,sans-serif;color:rgb(51,=
51,255)"><br style=3D"font-family:verdana,sans-serif;color:rgb(51,51,255)">=
<span style=3D"font-family:verdana,sans-serif;color:rgb(51,51,255)"><a href=
=3D"http://www.wellesley.edu/Chemistry/colemanw.html" target=3D"_blank">www=
.wellesley.edu/Chemistry/colemanw.html</a></span><br style=3D"font-family:v=
erdana,sans-serif;color:rgb(51,51,255)">


<span style=3D"font-family:verdana,sans-serif;color:rgb(51,51,255)"><a href=
=3D"http://www.flicksstuff.com/photos/pictures.html" target=3D"_blank">www.=
flicksstuff.com/photos/pictures.html</a> new galleries coming soon</span></=
font><br>


<br><br>
<br><br><div class=3D"gmail_quote">On Thu, Apr 19, 2012 at 1:51 AM, Mohamme=
d Aly eliwa Chemist.msaleh-,-<a href=3D"http://yahoo.com" target=3D"_blank"=
>yahoo.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry-.-ccl.=
net" target=3D"_blank">owner-chemistry-.-ccl.net</a>&gt;</span> wrote:<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;Mohammed Aly eliwa&quot; [Chemist.msaleh:-:<a href=3D=
"http://yahoo.com" target=3D"_blank">yahoo.com</a>]<br>
Hi all<br>
<br>
I got an error message during optimization for the singlet says:<br>
&quot;The combination of multiplicity 1 and =A0 869 electrons is impossible=
&quot;<br>
<br>
I found one of the website suggests to remove the two commands in the .com =
file:<br>
%nprocshared=3D8<br>
%nprocLinda=3D1<br>
<br>
When I did that, now I have another error message says:<br>
&quot;route card not found&quot;.<br>
<br>
I do not know what you suggest to me to overcome these errors as I am new t=
o theoritical Chemistry.<br>
<br>
Thank you in advace for your help.<br>
<br>
BR,<br>
M. Abdelhameed<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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<br>
<br>
</blockquote></div><br>

--f46d04182570c391de04be086f11--


From owner-chemistry@ccl.net Thu Apr 19 16:19:02 2012
From: "Brad Rose brose#%#live.com" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: solubility of donors solar cells materials
Message-Id: <-46734-120419115126-9768-5cY3l86rit5A2Rgsg74OWQ ~~ server.ccl.net>
X-Original-From: "Brad Rose" <brose===live.com>
Content-Transfer-Encoding: 7bit
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Sent to CCL by: "Brad Rose" [brose-,-live.com]
It does not have to be soluble.  Most people attach solubilizing groups so
that whatever they are working on can easily be applied to solution
processing, roll to roll printing and the like.  If the molecule has say a
hexyl group on it you can sometimes get away with truncating it to a methyl
if you are only looking at electronics of a single molecule.  You if you are
attempting to look at solid state packing or the like you probably need the
full solubilizing group.

Brad Rose
http://pages.uoregon.edu/brose/

-----Original Message----- 
> From: shamsa alina shamsa.pakistan|-|yahoo.com
Sent: Thursday, April 19, 2012 3:03 AM
To: Rose, Bradley 
Subject: CCL: solubility of donors solar cells materials


Sent to CCL by: "shamsa  alina" [shamsa.pakistan_+_yahoo.com]
my question is following :
usually we also add alkyl groups in molecules for solubility purpose  during 
computational (theoritical) calculation  i.e. in donor material for organic 
solar cells ,
i want to know detail , why should donor solar cell material be soluble?http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Thu Apr 19 16:54:01 2012
From: "uekstrom*|*gmail.com uekstrom*|*gmail.com" <owner-chemistry%x%server.ccl.net>
To: CCL
Subject: CCL: A problem
Message-Id: <-46735-120419143904-7374-I4XlVJQbMZJ7Fl+7GKJQtg%x%server.ccl.net>
X-Original-From: "uekstrom#,#gmail.com" <uekstrom#,#gmail.com>
Content-Transfer-Encoding: 8bit
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Date: Thu, 19 Apr 2012 20:38:55 +0200
MIME-Version: 1.0


Sent to CCL by: "uekstrom-#-gmail.com" [uekstrom-#-gmail.com]
> I got an error message during optimization for the singlet says:
> "The combination of multiplicity 1 and   869 electrons is impossible"

Well, this is the problem isn't it? You cannot have a singlet with an
odd number of electrons. Either you have to pick a multiplicity
compatible with the number of electrons (i.e. a doublet, multiplicity
2), or change your molecule to have an even number of electrons. I
imagine it's easy to get the input wrong for a molecule with 869
electrons.

Sincerely,
Ulf Ekstrom, University of Oslo


From owner-chemistry@ccl.net Thu Apr 19 17:29:01 2012
From: "Tymofii Nikolaienko tim_mail\a/ukr.net" <owner-chemistry(-)server.ccl.net>
To: CCL
Subject: CCL: CCSD(T) software
Message-Id: <-46736-120419164515-18351-TKJUA1UeCFFtb7agft0p7g(-)server.ccl.net>
X-Original-From: Tymofii Nikolaienko <tim_mail() ukr.net>
Content-Type: multipart/alternative;
 boundary="------------030701090805050403080903"
Date: Thu, 19 Apr 2012 23:45:02 +0300
MIME-Version: 1.0


Sent to CCL by: Tymofii Nikolaienko [tim_mail _ ukr.net]
This is a multi-part message in MIME format.
--------------030701090805050403080903
Content-Type: text/plain; charset=windows-1251; format=flowed
Content-Transfer-Encoding: 7bit

I've found that 2011 version of Dalton is also able to calculate 
analytical energy gradients at CCSD(T) level.
However, both Dalton and CFOUR (as I've read) can not perform CCSD(T) 
geometry optimization taking BSSE-correction into account...

So, is there some freeware program, able to account for BSSE during 
geometry optimization when doing
the oprimization at the CCSD(T) level using alanytical ennergy gradients?

Thank you!
Sincerely
Tymofii Nikolaienko


16.04.2012 17:51, Steve Williams willsd**appstate.edu wrote:
> On 04/16/2012 06:44 AM, Tymofii Nikolaienko tim_mail|ukr.net wrote:
>> Dear CCL Subscribers!
>>
>> Could anyone please suggest a freeware program suitable to perform 
>> geometry optimization
>> at the CCSD(T) level /using analytical energy gradients/?
>>
>> Thank you!
>> Sincerely
>> Tymofii Nikolaienko
>>
> CFOUR... it also has analytic second derivatives at this level.
> Steve Williams

--------------030701090805050403080903
Content-Type: text/html; charset=windows-1251
Content-Transfer-Encoding: 7bit

<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
  <head>
    <meta content="text/html; charset=windows-1251"
      http-equiv="Content-Type">
    <title></title>
  </head>
  <body bgcolor="#ffffff" text="#000000">
    I've found that 2011 version of Dalton is also able to calculate
    analytical energy gradients at CCSD(T) level.<br>
    However, both Dalton and CFOUR (as I've read) can not perform
    CCSD(T) geometry optimization taking BSSE-correction into account...<br>
    <br>
    So, is there some freeware program, able to account for BSSE during
    geometry optimization when doing<br>
    the oprimization at the CCSD(T) level using alanytical ennergy
    gradients?<br>
    <br>
    Thank you!<br>
    Sincerely<br>
    Tymofii Nikolaienko<br>
    <br>
    <br>
    16.04.2012 17:51, Steve Williams willsd**appstate.edu wrote:
    <blockquote
cite="mid:-id%233km-46700-120416110523-29080-9d6NFW8w%2FjE6SpVH3ag3Gw.:.server.ccl.net"
      type="cite">
      <meta content="text/html; charset=windows-1251"
        http-equiv="Content-Type">
      On 04/16/2012 06:44 AM, Tymofii Nikolaienko tim_mail|ukr.net
      wrote:
      <blockquote
cite="mid:-id%234k4-46698-120416064445-9592-yglsWpol044Hqvb4SsgMYA]|[server.ccl.net"
        type="cite">
        <meta content="text/html; charset=windows-1251"
          http-equiv="Content-Type">
        <title></title>
        Dear CCL Subscribers!<br>
        <br>
        Could anyone please suggest a freeware program suitable to
        perform geometry optimization<br>
        at the CCSD(T) level <i>using analytical energy gradients</i>?<br>
        <br>
        Thank you!<br>
        Sincerely<br>
        Tymofii Nikolaienko<br>
        <br>
      </blockquote>
      CFOUR... it also has analytic second derivatives at this level.<br>
      Steve Williams<br>
    </blockquote>
  </body>
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From owner-chemistry@ccl.net Thu Apr 19 21:47:00 2012
From: "Eric Scerri scerri]~[chem.ucla.edu" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: Latest issue of "Foundations of Chemistry"
Message-Id: <-46737-120419214422-27655-yjm4+2c6+3xhJ5z1fRW/Hg,+,server.ccl.net>
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Foundations of Chemistry
volume 14, No. 1, 2012.

http://www.springerlink.com/content/1386-4238/14/1/
---------------------------------------------------------------------
> Special Issue: A philosophy of science answerable to chemistry
>
> Guest Editor: Alan Chalmers
>
> 	1-2
>
> Editorial 40
>
> Eric R. Scerri
>
> 3-6
>
> Guest editorial
>
> Alan Chalmers
>
> 7-23
>
> Objects of inquiry in classical chemistry: material substances
>
> Ursula Klein
>
> 25-36
>
> Viewing chemistry through its ways of classifying
>
> Wolfgang Lef=E8vre
>
> 37-53
>
> Klein on the origin of the concept of chemical compound
>
> Alan Chalmers
>
> 55-68
>
> Chemical substances and the limits of pluralism
>
> Robin Findlay Hendry
>
> 69-81
>
> What is an element? What is the periodic table? And what does =20
> quantum mechanics contribute to the question?
>
> Eric R. Scerri
>
> 83-96
>
> The production of purity as the production of knowledge
>
> Jonathan Simon
>
> 97-98
>
> Book Review
>
> Bernadette Bensaude-Vincent and Jonathan Simon: Chemistry, the =20
> impure science
> Imperial College Press, London, England, distributed by World =20
> Scientific Publishing Co., Singapore/Hackensack, NJ, 2008; =20
> reprinted, 2010, xii + 268 pp, ISBN: 978-1-84816-225-9 (hardbound), =20=

> $76; =A343
>
> George B. Kauffman
>
> 99-101
>
> Book Review
>
> Istv=E1n Hargittai: Judging Edward Teller: A closer look at one of the =
=20
> most influential scientists of the twentieth century
> Prometheus Books, 59 John Glenn Drive, Amherst, NY 14228-2119, 2010, =20=

> 575 pp, $32.00, ISBN: 978-1-61614-221-6 (hardbound)
>
> George B. Kauffman
>
> 103-104
>
> International Society for the Philosophy of Chemistry (ISPC)=97Summer =20=

> Symposium 2012
> Conference Announcement
>
> 105-106
>
> Third international conference on the periodic table, Cusco, Peru, =20
> 2012
> August 14=9617, 2012 (including scientific, historical, philosophical =20=

> and educational aspects)
>
>
> =
--------------------------------------------------------------------------=
--------------------------------------------------------------------------=
------------------------------------------------
>
> website:
>
> http://ericscerri.com/
>
>
>
>
> Eric Scerri, A Very Short Introduction to the Periodic Table, Oxford =20=

> University Press, 2011, =
http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dusa&ci=3D9=
780199582495
>
> Eric Scerri, The Periodic Table, Its Story and Its Significance, =20
> Oxford University Press, 2007. =
http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dusa&ci=3D9=
780195305739
>
> UCLA faculty website: =
http://faculty.chemistry.ucla.edu/institution/personnel?personnel_id=3D294=
334
>
>
>
>
>
>
>
>
>

=
--------------------------------------------------------------------------=
--------------------------------------------------------------------------=
------------------------------------------------

website:

http://ericscerri.com/

Eric Scerri, A Very Short Introduction to the Periodic Table, Oxford =20
University Press, 2011, =
http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dusa&ci=3D9=
780199582495
Eric Scerri, The Periodic Table, Its Story and Its Significance, =20
Oxford University Press, 2007. =
http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dusa&ci=3D9=
780195305739

UCLA faculty website: =
http://faculty.chemistry.ucla.edu/institution/personnel?personnel_id=3D294=
334











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<html><body style=3D"word-wrap: break-word; -webkit-nbsp-mode: space; =
-webkit-line-break: after-white-space; "><div><font =
class=3D"Apple-style-span" color=3D"#f81230" style=3D"font-size: =
24px;"><b><i>Foundations of Chemistry</i></b></font></div><div><span =
class=3D"Apple-style-span" style=3D"font-size: 24px;"><u>volume 14, No. =
1, 2012.</u></span></div><div><span class=3D"Apple-style-span" =
style=3D"font-size: 24px;"><br></span></div><div><a =
href=3D"http://www.springerlink.com/content/1386-4238/14/1/">http://www.sp=
ringerlink.com/content/1386-4238/14/1/</a></div><div><span =
class=3D"Apple-style-span" style=3D"font-size: 24px; =
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pan></div><div><blockquote type=3D"cite"><div style=3D"word-wrap: =
break-word; -webkit-nbsp-mode: space; -webkit-line-break: =
after-white-space; "><p class=3D"viewTitle"><font =
class=3D"Apple-style-span" color=3D"#f81230">Special Issue: A philosophy =
of science answerable to chemistry</font></p><p =
class=3D"guestEditors">Guest Editor: <a title=3D"View content where =
Editor is Alan Chalmers" =
href=3D"http://www.springerlink.com/content/?Editor=3DAlan+Chalmers">Alan =
Chalmers</a></p><p class=3D"guestEditors"><span class=3D"Apple-tab-span" =
style=3D"white-space:pre">	</span>1-2</p><ul class=3D"manifest =
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contribution journalArticle" data-code=3D"CH86223717567375"><p =
class=3D"title"><a =
href=3D"http://www.springerlink.com/content/ch86223717567375/">Editorial =
40</a></p><p class=3D"authors"><a title=3D"View content where Author is =
Eric R. Scerri" =
href=3D"http://www.springerlink.com/content/?Author=3DEric+R.+Scerri">Eric=
 R. Scerri</a></p><p class=3D"authors">3-6</p></li><li class=3D"primitive =
contribution journalArticle" data-code=3D"911277102U2K4791"><p =
class=3D"title"><a =
href=3D"http://www.springerlink.com/content/911277102u2k4791/">Guest =
editorial</a></p><p class=3D"authors"><a title=3D"View content where =
Author is Alan Chalmers" =
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contribution journalArticle" data-code=3D"F3653K73G14430XV"><p =
class=3D"title"><a =
href=3D"http://www.springerlink.com/content/f3653k73g14430xv/">Objects =
of inquiry in classical chemistry: material substances</a></p><p =
class=3D"authors"><a title=3D"View content where Author is Ursula Klein" =
href=3D"http://www.springerlink.com/content/?Author=3DUrsula+Klein">Ursula=
 Klein</a></p><p class=3D"authors">25-36</p></li><li class=3D"primitive =
contribution journalArticle" data-code=3D"4RP5460341438526"><p =
class=3D"title"><a =
href=3D"http://www.springerlink.com/content/4rp5460341438526/">Viewing =
chemistry through its ways of classifying</a></p><p class=3D"authors"><a =
title=3D"View content where Author is Wolfgang Lef=E8vre" =
href=3D"http://www.springerlink.com/content/?Author=3DWolfgang+Lef%c3%a8vr=
e">Wolfgang Lef=E8vre</a></p><p class=3D"authors">37-53</p></li><li =
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data-code=3D"B286013Q25801114"><p class=3D"title"><a =
href=3D"http://www.springerlink.com/content/b286013q25801114/">Klein on =
the origin of the concept of chemical compound</a></p><p =
class=3D"authors"><a title=3D"View content where Author is Alan =
Chalmers" =
href=3D"http://www.springerlink.com/content/?Author=3DAlan+Chalmers">Alan =
Chalmers</a></p><p class=3D"authors">55-68</p></li><li class=3D"primitive =
contribution journalArticle" data-code=3D"42462117V724G838"><p =
class=3D"title"><a =
href=3D"http://www.springerlink.com/content/42462117v724g838/">Chemical =
substances and the limits of pluralism</a></p><p class=3D"authors"><a =
title=3D"View content where Author is Robin Findlay Hendry" =
href=3D"http://www.springerlink.com/content/?Author=3DRobin+Findlay+Hendry=
">Robin Findlay Hendry</a></p><p class=3D"authors">69-81</p></li><li =
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href=3D"http://www.springerlink.com/content/p12jjl377551qm22/">What is =
an element? What is the periodic table? And what does quantum mechanics =
contribute to the question?</a></p><p class=3D"authors"><a title=3D"View =
content where Author is Eric R. Scerri" =
href=3D"http://www.springerlink.com/content/?Author=3DEric+R.+Scerri">Eric=
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data-code=3D"388H078748254T77"><p class=3D"title"><a =
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href=3D"http://www.springerlink.com/content/m69611g7v05t7087/">Bernadette =
Bensaude-Vincent and Jonathan Simon: Chemistry, the impure science<br> 	=
<span class=3D"subtitle">Imperial College Press, London, England, =
distributed by World Scientific Publishing Co., Singapore/Hackensack, =
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style=3D"color: rgb(0, 87, 36); ">Eric Scerri, A Very Short Introduction =
to the Periodic Table, Oxford University Press, =
2011,&nbsp;</span></span><a =
href=3D"http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dus=
a&amp;ci=3D9780199582495">http://www.oup.com/us/catalog/general/subject/Ch=
emistry/?view=3Dusa&amp;ci=3D9780199582495</a></span></p></font></div></i>=
</b><div style=3D"color: rgb(0, 0, 0); "><br =
class=3D"webkit-block-placeholder"></div><p class=3D"MsoNormal" =
style=3D"margin-bottom: 0.25in; color: rgb(0, 0, 0); "><a =
href=3D"http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dus=
a&amp;ci=3D9780199582495"></a><span style=3D"font-family: Helvetica; =
color: rgb(230, 46, 37); ">Eric Scerri, The Periodic Table, Its Story =
and Its Significance, Oxford University Press, =
2007.&nbsp;</span><u><span style=3D"font-family: Helvetica; color: =
rgb(18, 66, 155); "><a =
href=3D"http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dus=
a&amp;ci=3D9780195305739">http://www.oup.com/us/catalog/general/subject/Ch=
emistry/?view=3Dusa&amp;ci=3D9780195305739</a></span></u><span =
style=3D"font-family: Helvetica; ">&nbsp;</span></p></font><p =
class=3D"MsoNormal" style=3D"color: rgb(0, 0, 0); margin-bottom: 0.25in; =
"><span style=3D"font-family: Helvetica; "></span>UCLA faculty =
website:&nbsp;<span class=3D"Apple-style-span" style=3D"color: rgb(77, =
0, 146); "><a =
href=3D"http://faculty.chemistry.ucla.edu/institution/personnel?personnel_=
id=3D294334">http://faculty.chemistry.ucla.edu/institution/personnel?perso=
nnel_id=3D294334</a></span></p><div style=3D"color: rgb(0, 0, 0); =
margin-bottom: 0.25in; "><span class=3D"Apple-style-span" style=3D"color: =
rgb(77, 0, 146); ">&nbsp;</span><br =
class=3D"webkit-block-placeholder"></div></div></i></b></span></font></div=
></div></span></div></span><br =
class=3D"Apple-interchange-newline"></div></span><br =
class=3D"Apple-interchange-newline"></div></span><br =
class=3D"Apple-interchange-newline"></div></span><br =
class=3D"Apple-interchange-newline"></div></span><br =
class=3D"Apple-interchange-newline"></div><br =
class=3D"Apple-interchange-newline"> =
</div><br></div></blockquote></div><br><div apple-content-edited=3D"true">=
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auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div =
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style=3D"border-collapse: separate; color: rgb(0, 0, 0); font-family: =
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auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div =
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style=3D"border-collapse: separate; color: rgb(0, 0, 0); font-family: =
Helvetica; font-size: medium; font-style: normal; font-variant: normal; =
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style=3D"color: rgb(248, 33, 44); font-size: 12px; =
"><b><i></i></b></span></p><div style=3D"color: rgb(0, 0, 0); =
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Helvetica; color: rgb(230, 46, 37); "><span class=3D"Apple-style-span" =
style=3D"color: rgb(0, 87, 36); "><span class=3D"Apple-style-span" =
style=3D"color: rgb(0, 0, 0); "><a =
href=3D"http://ericscerri.com/">http://ericscerri.com/</a></span></span></=
span></span></p></font></div></i></b></font></div></i></b></font></i></b><=
/div><p></p><p></p><p></p><p class=3D"MsoNormal" style=3D"margin-bottom: =
0.25in; color: rgb(0, 0, 0); "><span class=3D"Apple-style-span" =
style=3D"color: rgb(248, 33, 44); font-size: 12px; =
"><b><i></i></b></span></p><b><i><div style=3D"color: rgb(0, 0, 0); =
font-style: normal; font-weight: normal; font-size: medium; display: =
inline !important; "><font class=3D"Apple-style-span" color=3D"#E62E25"><p=
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0); display: inline !important; "><span class=3D"Apple-style-span" =
style=3D"color: rgb(230, 46, 37); "><span style=3D"font-family: =
Helvetica; color: rgb(230, 46, 37); "><span class=3D"Apple-style-span" =
style=3D"color: rgb(0, 87, 36); ">Eric Scerri, A Very Short Introduction =
to the Periodic Table, Oxford University Press, =
2011,&nbsp;</span></span><a =
href=3D"http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dus=
a&amp;ci=3D9780199582495">http://www.oup.com/us/catalog/general/subject/Ch=
emistry/?view=3Dusa&amp;ci=3D9780199582495</a></span></p></font></div></i>=
</b><p></p><p class=3D"MsoNormal" style=3D"margin-bottom: 0.25in; color: =
rgb(0, 0, 0); "><a =
href=3D"http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dus=
a&amp;ci=3D9780199582495"></a><span style=3D"font-family: Helvetica; =
color: rgb(230, 46, 37); ">Eric Scerri, The Periodic Table, Its Story =
and Its Significance, Oxford University Press, =
2007.&nbsp;</span><u><span style=3D"font-family: Helvetica; color: =
rgb(18, 66, 155); "><a =
href=3D"http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dus=
a&amp;ci=3D9780195305739">http://www.oup.com/us/catalog/general/subject/Ch=
emistry/?view=3Dusa&amp;ci=3D9780195305739</a></span></u><span =
style=3D"font-family: Helvetica; ">&nbsp;</span></p></font><p =
class=3D"MsoNormal" style=3D"margin-bottom: 0.25in; "><span =
style=3D"font-family: Helvetica; "></span>UCLA faculty =
website:&nbsp;<span class=3D"Apple-style-span" style=3D"color: rgb(77, =
0, 146); "><a =
href=3D"http://faculty.chemistry.ucla.edu/institution/personnel?personnel_=
id=3D294334">http://faculty.chemistry.ucla.edu/institution/personnel?perso=
nnel_id=3D294334</a></span></p><p class=3D"MsoNormal" =
style=3D"margin-bottom: 0.25in; "><span class=3D"Apple-style-span" =
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