From owner-chemistry@ccl.net Mon Sep 26 04:37:00 2011
From: "Toomas Tamm tt-ccl2!A!yki.ttu.ee" <owner-chemistry#%#server.ccl.net>
To: CCL
Subject: CCL:G: High virial ratio
Message-Id: <-45518-110926043408-21855-uRlgOZSmmZU8pBEASO4SAQ#%#server.ccl.net>
X-Original-From: Toomas Tamm <tt-ccl2[]yki.ttu.ee>
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Date: Mon, 26 Sep 2011 11:33:36 +0300
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Sent to CCL by: Toomas Tamm [tt-ccl2..yki.ttu.ee]
On Fri, 2011-09-23 at 23:57 -0400, Sandhya Rai
sandhyachemistry30*o*gmail.com wrote:
> I am studying metal interactions with biomolecules. Some times I get
> very high virial ratio like 4.09 etc. The frequency values are all
> real and the output structures are also fine. Can any one suggest me
> what might be going wrong. The metal I use is gold
You do not say what method, basis set, or software you use, but assuming
you use DFT with some common software such as Gaussian, you (or the
software) probably have selected a pseudopotential (ECP) containing
basis set for gold. If this is the case, the virial theorem indeed does
not hold for your system.
For an explanation, see, for example,
http://www.ccl.net/cgi-bin/ccl/message-new?1997+01+30+016
--
Toomas Tamm e-mail: tt-ccl2 (at) kky . ttu . ee
Chair of Inorganic Chemistry voice: INT+372-620-2810
Tallinn University of Technology fax: INT+372-620-2828
Ehitajate tee 5, EE-19086 Tallinn, Estonia http://www.kk.ttu.ee/toomas/
From owner-chemistry@ccl.net Mon Sep 26 05:12:00 2011
From: "Krati Joshi kjjulie.joshi[#]gmail.com" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL:G: memory problem in ONIOM calculations
Message-Id: <-45519-110926015711-18162-xh3hOv/sIgYgiUQ1f7EwCQ.@.server.ccl.net>
X-Original-From: "Krati Joshi" <kjjulie.joshi[-]gmail.com>
Date: Mon, 26 Sep 2011 01:56:52 -0400
Sent to CCL by: "Krati Joshi" [kjjulie.joshi{:}gmail.com]
Dear all,
I am performing 2 and 3 layer ONIOM calculations with following model using Gaussian 09. I am giving 2500 MB for my calculations.The 3 layers are as follows-
1. Si(OH)4-first layer-QM(DFT)
2. 25 water molecules-First layer-QM(DFT).
3. 55 water molecules-Third layer-MM(UFF).
but my jobs crashes because of shortage of memory.I have following questions in this context-
1.can any body tell me how much memory should i give for my calcultaions.
2. Is it possible to perform the above calculations by using 2500 MB memory.
Please suggest me if anybody knows any thing in this context. Thanks in advance.
Krati joshi
Catalysis Division
NCL, Pune, India
Email-kjjulie.joshi-a-gmail.com
From owner-chemistry@ccl.net Mon Sep 26 06:46:00 2011
From: "bonoit dahmani bonoit_10-x-yahoo.fr" <owner-chemistry]-[server.ccl.net>
To: CCL
Subject: CCL:G: Re : CCL:G: memory problem in ONIOM calculations
Message-Id: <-45520-110926064120-28630-7E3+MJ2ZVD0/4BnZXj3h4Q]-[server.ccl.net>
X-Original-From: bonoit dahmani <bonoit_10-.-yahoo.fr>
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Date: Mon, 26 Sep 2011 11:40:55 +0100 (BST)
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Sent to CCL by: bonoit dahmani [bonoit_10^yahoo.fr]
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Dear Krati,
I suggest and advise you to use;
%mem=3D........
and try to separate or defragmentate the possible given memory in your clus=
ter, you can use;
%mem=3D1.rwf, 5gb, 2.rwf,5gb,....as much as you want.
I hope that this will help you
Best regards,
Bonoit
--- En date de=A0: Lun 26.9.11, Krati Joshi kjjulie.joshi[#]gmail.com <owne=
r-chemistry++ccl.net> a =E9crit=A0:
De: Krati Joshi kjjulie.joshi[#]gmail.com <owner-chemistry++ccl.net>
Objet: CCL:G: memory problem in ONIOM calculations
=C0: "Bonoir, Bonoir " <bonoit_10++yahoo.fr>
Date: Lundi 26 septembre 2011, 7h56
Sent to CCL by: "Krati=A0 Joshi" [kjjulie.joshi{:}gmail.com]
Dear all,=20
=A0 =A0 =A0 =A0=A0=A0I am performing 2 and 3 layer ONIOM calculations with =
following model using Gaussian 09. I am giving 2500 MB for my calculations.=
The 3 layers are as follows-
1. Si(OH)4-first layer-QM(DFT)
2. 25 water molecules-First layer-QM(DFT).
3. 55 water molecules-Third layer-MM(UFF).
but my jobs crashes because of shortage of memory.I have following question=
s in this context-
1.can any body tell me how much memory should i give for my calcultaions.
2. Is it possible to perform the above calculations by using 2500 MB memory=
.
Please suggest me if anybody knows any thing in this context. Thanks in adv=
ance.
Krati joshi
Catalysis Division=20
NCL, Pune, India
Email-kjjulie.joshi-a-gmail.com
-=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20
=A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0---1506579523-2104806347-1317033655=:14898
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<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;"><DIV>Dear Krati,</DIV>
<DIV>I suggest and advise you to use;</DIV>
<DIV>%mem=3D........</DIV>
<DIV>and try to separate or defragmentate the possible given memory in your=
cluster, you can use;</DIV>
<DIV>%mem=3D1.rwf, 5gb, 2.rwf,5gb,....as much as you want.</DIV>
<DIV>I hope that this will help you</DIV>
<DIV>Best regards,</DIV>
<DIV>Bonoit<BR><BR>--- En date de : <B>Lun 26.9.11, Krati Joshi kjjuli=
e.joshi[#]gmail.com <I><owner-chemistry++ccl.net></I></B> a =E9crit&nb=
sp;:<BR></DIV>
<BLOCKQUOTE style=3D"BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5=
px; MARGIN-LEFT: 5px"><BR>De: Krati Joshi kjjulie.joshi[#]gmail.com <own=
er-chemistry++ccl.net><BR>Objet: CCL:G: memory problem in ONIOM calculati=
ons<BR>=C0: "Bonoir, Bonoir " <bonoit_10++yahoo.fr><BR>Date: Lu=
ndi 26 septembre 2011, 7h56<BR><BR>
<DIV class=3DplainMail><BR>Sent to CCL by: "Krati Joshi" [kjjulie.jos=
hi{:}gmail.com]<BR>Dear all, <BR> I a=
m performing 2 and 3 layer ONIOM calculations with following model using Ga=
ussian 09. I am giving 2500 MB for my calculations.The 3 layers are as foll=
ows-<BR><BR>1. Si(OH)4-first layer-QM(DFT)<BR>2. 25 water molecules-First l=
ayer-QM(DFT).<BR>3. 55 water molecules-Third layer-MM(UFF).<BR><BR>but my j=
obs crashes because of shortage of memory.I have following questions in thi=
s context-<BR><BR>1.can any body tell me how much memory should i give for =
my calcultaions.<BR><BR>2. Is it possible to perform the above calculations=
by using 2500 MB memory.<BR><BR>Please suggest me if anybody knows any thi=
ng in this context. Thanks in advance.<BR><BR><BR><BR><BR><BR>Krati joshi<B=
R>Catalysis Division <BR>NCL, Pune, India<BR>Email-kjjulie.joshi-a-gmail.co=
m<BR><BR><BR><BR>-=3D This is automatically added to each message by the
mailing script =3D-<BR>To recover the email address of the author of the m=
essage, please change<BR>the strange characters on the top line to the ++ si=
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---1506579523-2104806347-1317033655=:14898--
From owner-chemistry@ccl.net Mon Sep 26 08:50:01 2011
From: "CySilicoTech zeinalip . gmail.com" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL:G: catalysis on metallic nanoparticles
Message-Id: <-45521-110926010345-852-ixPLuTfP7E5FHLWRJsTFxQ|-|server.ccl.net>
X-Original-From: CySilicoTech <zeinalip]~[gmail.com>
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Hello Haya,
Take a look at
Constantinos D. Zeinalipour-Yazdi and Angelos M. Efstathiou, "The
preadsorbed water-mediated mechanism of the Water-Gas Shift reaction", J.
Phys. Chem. C 112, 19030-19039,2008
where we have used DFT to find the reaction mechanism of the water-gas shift
reaction on a rhodium nanocluster. The nanocluster was tetra-atomic, so if
you don't have access to supercomputing time I would not attempt to perform
calculations on a larger metal cluster. If you have any questions let me
know.
Best regards, Constantinos.
Constantinos D. Zeinalipour, Ph.D.
C. CySilicoTech Research Limited
64 Kronou Street, Strovolos
2048 Nicosia, Cyprus.
tel: +357-22-105580
fax: +357-22-331995
e-mail: zeinalip++insilicotech.com
url: http://www.insilicotech.com
> from molecules to innovative materials
> From: owner-chemistry+zeinalip==ucy.ac.cy++ccl.net
[mailto:owner-chemistry+zeinalip==ucy.ac.cy++ccl.net] On Behalf Of Sergio
Manzetti sergio.manzetti,,gmail.com
Sent: 25 September 2011 23:14
To: Zeinalipour-Yazdi, Constantinos D.
Subject: CCL:G: catalysis on metallic nanoparticles
Hi Haya.
You should prepare a lattice of metal ions in Gaussian, find the relaxed
state using MP-methods, then perform calculations of the reactions with and
without the lattice using Gaussian by B3LYP/HF. The results can be quite
interesting! Good luck!
Best wishes
Sergio
On Sun, Sep 25, 2011 at 9:02 PM, Haya Kornweitz hayak|ariel.ac.il
<owner-chemistry^ccl.net <mailto:owner-chemistry%5eccl.net> > wrote:
Sent to CCL by: "Haya Kornweitz" [hayak[]ariel.ac.il]
Dear CCL Subscribers
Can someone recommend a program for calculating catalysis on metallic
nano-particles?
The interaction with the surface should be QM.<br
E-mail to subscribers: CHEMISTRY^ccl.net <mailto:CHEMISTRY%5eccl.net> or
use:E-mail to administrators: CHEMISTRY-REQUEST^ccl.net
<mailto:CHEMISTRY-REQUEST%5eccl.net> or usehttp://www.ccl.net/chemistry/sub_unsub.shtml<br--
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<div class=3DSection1>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Hello Haya,<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Take a look at <o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=3DMsoNormal><strong><span =
style=3D'font-weight:normal'>Constantinos D.
Zeinalipour-Yazdi</span></strong> and Angelos M. Efstathiou, “The
preadsorbed water-mediated mechanism of the Water-Gas Shift =
reaction”, <em><b>J.
Phys. Chem</b>. </em><strong><i>C</i></strong><em> </em>112, =
19030-19039,<strong>2008
</strong><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>where we have used DFT to find the reaction mechanism of =
the
water-gas shift reaction on a rhodium nanocluster. The nanocluster was =
tetra-atomic,
so if you don’t have access to supercomputing time I would not =
attempt to
perform calculations on a larger metal cluster. If you have any =
questions let
me know.<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Best regards, Constantinos.<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=3DMsoNormal><span lang=3DEN-GB =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Constantinos D. Zeinalipour, =
<i>Ph.D.</i><o:p></o:p></span></p>
<p class=3DMsoNormal><span lang=3DEN-GB =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=3DMsoNormal><b><span lang=3DEN-GB =
style=3D'font-size:11.0pt;font-family:
"Calibri","sans-serif";color:#1F497D'>C. CySilicoTech Research =
Limited<o:p></o:p></span></b></p>
<p class=3DMsoNormal><span lang=3DEN-GB =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>64 Kronou Street, Strovolos<o:p></o:p></span></p>
<p class=3DMsoNormal><span lang=3DEN-GB =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>2048 Nicosia, Cyprus.<o:p></o:p></span></p>
<p class=3DMsoNormal><span lang=3DEN-GB =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>tel: +357-22-105580<o:p></o:p></span></p>
<p class=3DMsoNormal><span lang=3DEN-GB =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>fax: +357-22-331995<o:p></o:p></span></p>
<p class=3DMsoNormal><span lang=3DEN-GB =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>e-mail: <a =
href=3D"mailto:zeinalip++insilicotech.com">zeinalip++insilicotech.com</a><o=
:p></o:p></span></p>
<p class=3DMsoNormal><span lang=3DEN-GB =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>url: http://www.insilicotech.com<o:p></o:p></span></p>
<p class=3DMsoNormal><span lang=3DEN-GB =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=3DMsoNormal><i><span =
style=3D'font-size:10.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>from molecules to innovative =
materials<o:p></o:p></span></i></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<div style=3D'border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt =
0cm 0cm 0cm'>
<p class=3DMsoNormal><b><span =
style=3D'font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span>=
</b><span
style=3D'font-size:10.0pt;font-family:"Tahoma","sans-serif"'>
owner-chemistry+zeinalip=3D=3Ducy.ac.cy++ccl.net
[mailto:owner-chemistry+zeinalip=3D=3Ducy.ac.cy++ccl.net] <b>On Behalf Of =
</b>Sergio
Manzetti sergio.manzetti,,gmail.com<br>
<b>Sent:</b> 25 September 2011 23:14<br>
<b>To:</b> Zeinalipour-Yazdi, Constantinos D. <br>
<b>Subject:</b> CCL:G: catalysis on metallic =
nanoparticles<o:p></o:p></span></p>
</div>
<p class=3DMsoNormal><o:p> </o:p></p>
<p class=3DMsoNormal style=3D'margin-bottom:12.0pt'>Hi Haya.<br>
<br>
You should prepare a lattice of metal ions in Gaussian, find the relaxed =
state
using MP-methods, then perform calculations of the reactions with and =
without
the lattice using Gaussian by B3LYP/HF. The results can be quite =
interesting!
Good luck!<br>
<br>
Best wishes<br>
<br>
Sergio<br>
<br>
<o:p></o:p></p>
<div>
<p class=3DMsoNormal>On Sun, Sep 25, 2011 at 9:02 PM, Haya Kornweitz =
hayak|<a
href=3D"http://ariel.ac.il">ariel.ac.il</a> <<a
href=3D"mailto:owner-chemistry%5eccl.net">owner-chemistry^ccl.net</a>>=
wrote:<o:p></o:p></p>
<p class=3DMsoNormal style=3D'margin-bottom:12.0pt'><br>
Sent to CCL by: "Haya Kornweitz" [hayak[]<a
href=3D"http://ariel.ac.il" target=3D"_blank">ariel.ac.il</a>]<br>
Dear CCL Subscribers<br>
Can someone recommend a program for calculating catalysis on metallic
nano-particles?<br>
The interaction with the surface should be QM.<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =
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------=_NextPart_000_000A_01CC7C22.C570AD50--
From owner-chemistry@ccl.net Mon Sep 26 10:23:01 2011
From: "Arindam Ganguly arindamganguly.:.gmail.com" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: IR/Raman Spectra of Minerals
Message-Id: <-45522-110926102155-9997-TnZ4JD7oCCQaichyG6JrOA,+,server.ccl.net>
X-Original-From: Arindam Ganguly <arindamganguly]~[gmail.com>
Content-Type: multipart/alternative; boundary=20cf301afa6116df8404add8e16f
Date: Mon, 26 Sep 2011 10:21:47 -0400
MIME-Version: 1.0
Sent to CCL by: Arindam Ganguly [arindamganguly|,|gmail.com]
--20cf301afa6116df8404add8e16f
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Dear Jim,
Thank you for the response to my query. My follow up question would be, How
will ORCA read the coordinates, is there any special format for the file
which will have crystal lattice information?
Sincerely,
arindam
On Thu, Sep 22, 2011 at 11:38 AM, Jim Kress ccl_nospam:kressworks.com <
owner-chemistry_+_ccl.net> wrote:
>
> Sent to CCL by: "Jim Kress" [ccl_nospam%x%kressworks.com]
> I'd use ORCA
>
> http://www.thch.uni-bonn.de/tc/orca/
>
> Jim
>
> > -----Original Message-----
> > From: owner-chemistry+ccl_nospam==kressworks.com .. ccl.net
> > [mailto:owner-chemistry+ccl_nospam==kressworks.com .. ccl.net] On Behalf
> > Of Arindam Ganguly arindamganguly-x-gmail.com
> > Sent: Thursday, September 22, 2011 11:06 AM
> > To: Kress, Jim
> > Subject: CCL: IR/Raman Spectra of Minerals
> >
> >
> > Sent to CCL by: "Arindam Ganguly" [arindamganguly|a|gmail.com] Deal CCL
> > Users, Good morning and hope this messages reaches you all well. Is
> anyone
> > aware of a computaional tool to predict the IR/Raman spectra of Minerals.
> >
> > I came across the following Caltech Database on Minerals
> http://rruff.info/
> > was looking for tools to predict the IR/Raman Spectra. Thank you.
> >
> > Sincerely,
> > ArindamTo
> > recover the email address of the author of the message, please change the
> > strange characters on the top line to the .. sign. You can also look up
> the
> X-
> > Original-From: line in the mail header.>
>
>
--
Arindam Ganguly, Ph.D.
Scientist III, USP
Applied Compendial Research-Spectrometry Laboratory
Phone:-816-419-1806
http://www.linkedin.com/in/arindamganguly
--20cf301afa6116df8404add8e16f
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
Dear Jim,<div>Thank you for the response to my query. My follow up question=
would be, How will ORCA read the coordinates, is there any special format =
for the file which will have crystal lattice information?=A0<br>Sincerely,<=
br>
arindam<br><br><div class=3D"gmail_quote">On Thu, Sep 22, 2011 at 11:38 AM,=
Jim Kress ccl_nospam:<a href=3D"http://kressworks.com">kressworks.com</a> =
<span dir=3D"ltr"><<a href=3D"mailto:owner-chemistry_+_ccl.net">owner-chem=
istry_+_ccl.net</a>></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: "Jim Kress" [ccl_nospam%x%<a href=3D"http://kress=
works.com" target=3D"_blank">kressworks.com</a>]<br>
I'd use ORCA<br>
<br>
<a href=3D"http://www.thch.uni-bonn.de/tc/orca/" target=3D"_blank">http://w=
ww.thch.uni-bonn.de/tc/orca/</a><br>
<br>
Jim<br>
<br>
> -----Original Message-----<br>
> From: owner-chemistry+ccl_nospam=3D=3D<a href=3D"http://kressworks.com=
" target=3D"_blank">kressworks.com</a> .. <a href=3D"http://ccl.net" target=
=3D"_blank">ccl.net</a><br>
> [mailto:<a href=3D"mailto:owner-chemistry%2Bccl_nospam">owner-chemistr=
y+ccl_nospam</a>=3D=3D<a href=3D"http://kressworks.com" target=3D"_blank">k=
ressworks.com</a> .. <a href=3D"http://ccl.net" target=3D"_blank">ccl.net</=
a>] On Behalf<br>
> Of Arindam Ganguly <a href=3D"http://arindamganguly-x-gmail.com" targe=
t=3D"_blank">arindamganguly-x-gmail.com</a><br>
> Sent: Thursday, September 22, 2011 11:06 AM<br>
> To: Kress, Jim<br>
> Subject: CCL: IR/Raman Spectra of Minerals<br>
<div class=3D"im">><br>
><br>
> Sent to CCL by: "Arindam =A0Ganguly" [arindamganguly|a|<a hr=
ef=3D"http://gmail.com" target=3D"_blank">gmail.com</a>] Deal CCL<br>
> Users, Good morning and hope this messages reaches you all well. Is an=
yone<br>
> aware of a computaional tool to predict the IR/Raman spectra of Minera=
ls.<br>
><br>
> I came across the following Caltech Database on Minerals<br>
<a href=3D"http://rruff.info/" target=3D"_blank">http://rruff.info/</a><br>
> was looking for tools to predict the IR/Raman Spectra. Thank you.<br>
><br>
> Sincerely,<br>
</div>> ArindamTo<br>
<div><div></div><div class=3D"h5">> recover the email address of the aut=
hor of the message, please change the<br>
> strange characters on the top line to the =A0.. =A0sign. You can also =
look up the<br>
X-<br>
> Original-From: line in the mail header.><br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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<br>
<br>
</div></div></blockquote></div><br><br clear=3D"all"><div><br></div>-- <br>=
<p>Arindam Ganguly, Ph.D.<br>Scientist III, USP<br>Applied Compendial Resea=
rch-Spectrometry Laboratory <br>Phone:-816-419-1806<br><a href=3D"http://ww=
w.linkedin.com/in/arindamganguly" target=3D"_blank">http://www.linkedin.com=
/in/arindamganguly</a></p>
<br>
</div>
--20cf301afa6116df8404add8e16f--
From owner-chemistry@ccl.net Mon Sep 26 10:58:00 2011
From: "Bradley Welch bwelch5|*|slu.edu" <owner-chemistry]_[server.ccl.net>
To: CCL
Subject: CCL:G: Re : CCL:G: memory problem in ONIOM calculations
Message-Id: <-45523-110926105252-692-XF4pxY5lL6qDWJ/X00zYDw]_[server.ccl.net>
X-Original-From: Bradley Welch <bwelch5]=[slu.edu>
Content-Type: multipart/alternative; boundary=00151773eb48b1517f04add94f1e
Date: Mon, 26 Sep 2011 09:52:43 -0500
MIME-Version: 1.0
Sent to CCL by: Bradley Welch [bwelch5..slu.edu]
--00151773eb48b1517f04add94f1e
Content-Type: text/plain; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
How much memory does your system have?
With the size of your system, you would benefit in multiple ways from
increasing the amount of %mem.
On Mon, Sep 26, 2011 at 5:40 AM, bonoit dahmani bonoit_10-x-yahoo.fr <
owner-chemistry(!)ccl.net> wrote:
> Dear Krati,
> I suggest and advise you to use;
> %mem=3D........
> and try to separate or defragmentate the possible given memory in your
> cluster, you can use;
> %mem=3D1.rwf, 5gb, 2.rwf,5gb,....as much as you want.
> I hope that this will help you
> Best regards,
> Bonoit
>
> --- En date de : Lun 26.9.11, Krati Joshi kjjulie.joshi[#]gmail.com<owner=
-chemistry:_:
> ccl.net> a =E9crit :
>
>
> De: Krati Joshi kjjulie.joshi[#]gmail.com <owner-chemistry:_:ccl.net>
> Objet: CCL:G: memory problem in ONIOM calculations
> =C0: "Bonoir, Bonoir " <bonoit_10:_:yahoo.fr>
> Date: Lundi 26 septembre 2011, 7h56
>
>
>
> Sent to CCL by: "Krati Joshi" [kjjulie.joshi{:}gmail.com]
> Dear all,
> I am performing 2 and 3 layer ONIOM calculations with following
> model using Gaussian 09. I am giving 2500 MB for my calculations.The 3
> layers are as follows-
>
> 1. Si(OH)4-first layer-QM(DFT)
> 2. 25 water molecules-First layer-QM(DFT).
> 3. 55 water molecules-Third layer-MM(UFF).
>
> but my jobs crashes because of shortage of memory.I have following
> questions in this context-
>
> 1.can any body tell me how much memory should i give for my calcultaions.
>
> 2. Is it possible to perform the above calculations by using 2500 MB
> memory.
>
> Please suggest me if anybody knows any thing in this context. Thanks in
> advance.
>
>
>
>
>
> Krati joshi
> Catalysis Division
> NCL, Pune, India
> Email-kjjulie.joshi-a-gmail.com
>
>
>
> -=3D This is automatically added to each message by the mailing script =
=3D-> ---1506579523-2104806347-1317033655:14898
> Content-Type: text/html; charsetiso-8859-1
> Content-Transfer-Encoding: quoted-printable
>
> <table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=
=3D"top"
> style=3D"font: inherit;"><DIV>Dear Krati,</DIV>
> <DIV>I suggest and advise you to use;</DIV>
> <DIV>%mem=3D........</DIV>
> <DIV>and try to separate or defragmentate the possible given memory in yo=
ur
> cluster, you can use;</DIV>
> <DIV>%mem=3D1.rwf, 5gb, 2.rwf,5gb,....as much as you want.</DIV>
> <DIV>I hope that this will help you</DIV>
> <DIV>Best regards,</DIV>
> <DIV>Bonoit<BR><BR>--- En date de : <B>Lun 26.9.11, Krati Joshi
> kjjulie.joshi[#]gmail.com <I><owner-chemistry:_:ccl.net></I></B> a
> =E9crit :<BR></DIV>
> <BLOCKQUOTE style=3D"BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT:
> 5px; MARGIN-LEFT: 5px"><BR>De: Krati Joshi kjjulie.joshi[#]gmail.com<o=
wner-chemistry:_:
> ccl.net><BR>Objet: CCL:G: memory problem in ONIOM calculations<BR>=C0:
> "Bonoir, Bonoir " <bonoit_10:_:yahoo.fr><BR>Date: Lundi 26 septembr=
e
> 2011, 7h56<BR><BR>
> <DIV class=3DplainMail><BR>Sent to CCL by: "Krati Joshi"
> [kjjulie.joshi{:}gmail.com]<BR>Dear all, <BR>
> I am performing 2 and 3 layer ONIOM calculations with
> following model using Gaussian 09. I am giving 2500 MB for my
> calculations.The 3 layers are as follows-<BR><BR>1. Si(OH)4-first
> layer-QM(DFT)<BR>2. 25 water molecules-First layer-QM(DFT).<BR>3. 55 wate=
r
> molecules-Third layer-MM(UFF).<BR><BR>but my jobs crashes because of
> shortage of memory.I have following questions in this context-<BR><BR>1.c=
an
> any body tell me how much memory should i give for my
> calcultaions.<BR><BR>2. Is it possible to perform the above calculations =
by
> using 2500 MB memory.<BR><BR>Please suggest me if anybody knows any thing=
in
> this context. Thanks in advance.<BR><BR><BR><BR><BR><BR>Krati
> joshi<BR>Catalysis Division <BR>NCL, Pune, India<BR>
> Email-kjjulie.joshi-a-gmail.com<BR><BR><BR><BR>-=3D This is automatically
> added to each message by the
> mailing script =3D-<BR>To recover the email address of the author of the
> message, please change<BR>the strange characters on the top line to the :=
_:
> sign. You can also<BR<BR><BR>E-mail to subscribers: <A href=3D"
> http://fr.mc247.mail.yahoo.com/mc/compose?to=3DCHEMISTRY:_:ccl.net"
> ymailto=3D"mailto:CHEMISTRY:_:ccl.net">CHEMISTRY:_:ccl.net</A> or
> use:<BR> <A href=3D"" target=3D_blank</A><BR><BR>E-mail to
> administrators: <A href=3D"
> http://fr.mc247.mail.yahoo.com/mc/compose?to=3DCHEMISTRY-REQUEST:_:ccl.ne=
t"
> ymailto=3D"mailto:CHEMISTRY-REQUEST:_:ccl.net">CHEMISTRY-REQUEST:_:ccl.ne=
t</A>
> or use<BR> <A href=3D"" target=3D_blank</A><BR><BR<BR>
> <A
> href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml" target=3D_blank</A><BR><BR>Before posting,
> check wait time at: <A href=3D"http://www.ccl.net/" target=3D_blank>
> http://www.ccl.net</A><BR><BR>Job: <A href=3D"http://www.ccl.net/jobs"
> target=3D_blank>http://www.ccl.net/jobs</A> <BR>Conferences: <A href=3D"
> http://server.ccl.net/chemistry/announcements/conferences/" target=3D_bla=
nk>
> http://server.ccl.net/chemistry/announcements/conferences/</A><BR><BR>Sea=
rch
> Messages: <A href=3D"http://www.ccl.net/chemistry/searchccl/index.shtml"
> target=3D_blank>http://www.ccl.net/chemistry/searchccl/index.shtml</A><BR=
><BR>If
> your mail bounces from CCL with 5.7.1 error, check:<BR> &nbs=
p;
> <A href=3D"http://www.ccl.net/spammers.txt" target=3D_blank</A><BR><BR>RTFI: <A href=3D"
> http://www.ccl.net/chemistry/aboutccl/instructions/"
> target=3D_blank>http://www.ccl.net/chemistry/aboutccl/instructions/
> </A><BR><BR><BR></DIV></BLOCKQUOTE></td></tr></table>
--00151773eb48b1517f04add94f1e
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
How much memory does your system have?=A0<div><br></div><div><br></div><div=
>With the size of your system, you would benefit in multiple ways from incr=
easing the amount of %mem.=A0<br><br><div class=3D"gmail_quote">On Mon, Sep=
26, 2011 at 5:40 AM, bonoit dahmani <a href=3D"http://bonoit_10-x-yahoo.fr=
">bonoit_10-x-yahoo.fr</a> <span dir=3D"ltr"><<a href=3D"mailto:owner-ch=
emistry(!)ccl.net">owner-chemistry(!)ccl.net</a>></span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex;">Dear Krati,<br>
I suggest and advise you to use;<br>
%mem=3D........<br>
and try to separate or defragmentate the possible given memory in your clus=
ter, you can use;<br>
%mem=3D1.rwf, 5gb, 2.rwf,5gb,....as much as you want.<br>
I hope that this will help you<br>
Best regards,<br>
Bonoit<br>
<br>
--- En date de=A0: Lun 26.9.11, Krati Joshi kjjulie.joshi[#]<a href=3D"http=
://gmail.com" target=3D"_blank">gmail.com</a> <owner-chemistry:_:<a href=
=3D"http://ccl.net" target=3D"_blank">ccl.net</a>> a =E9crit=A0:<br>
<br>
<br>
De: Krati Joshi kjjulie.joshi[#]<a href=3D"http://gmail.com" target=3D"_bla=
nk">gmail.com</a> <owner-chemistry:_:<a href=3D"http://ccl.net" target=
=3D"_blank">ccl.net</a>><br>
Objet: CCL:G: memory problem in ONIOM calculations<br>
=C0: "Bonoir, Bonoir " <bonoit_10:_:<a href=3D"http://yahoo.fr=
" target=3D"_blank">yahoo.fr</a>><br>
Date: Lundi 26 septembre 2011, 7h56<br>
<br>
<br>
<br>
Sent to CCL by: "Krati=A0 Joshi" [kjjulie.joshi{:}<a href=3D"http=
://gmail.com" target=3D"_blank">gmail.com</a>]<br>
Dear all,<br>
=A0 =A0 =A0 =A0=A0=A0I am performing 2 and 3 layer ONIOM calculations with =
following model using Gaussian 09. I am giving 2500 MB for my calculations.=
The 3 layers are as follows-<br>
<br>
1. Si(OH)4-first layer-QM(DFT)<br>
2. 25 water molecules-First layer-QM(DFT).<br>
3. 55 water molecules-Third layer-MM(UFF).<br>
<br>
but my jobs crashes because of shortage of memory.I have following question=
s in this context-<br>
<br>
1.can any body tell me how much memory should i give for my calcultaions.<b=
r>
<br>
2. Is it possible to perform the above calculations by using 2500 MB memory=
.<br>
<br>
Please suggest me if anybody knows any thing in this context. Thanks in adv=
ance.<br>
<br>
<br>
<br>
<br>
<br>
Krati joshi<br>
Catalysis Division<br>
NCL, Pune, India<br>
<a href=3D"http://Email-kjjulie.joshi-a-gmail.com" target=3D"_blank">Email-=
kjjulie.joshi-a-gmail.com</a><br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:<br>
=A0 =A0 =A0Job: <a href=3D"http://www.ccl.net/jobs" target=3D"_blank">http:=
//www.ccl.net/jobs</a> =A0 =A0 =A0---1506579523-2104806347-1317033655:14898=
<br>
Content-Type: text/html; charsetiso-8859-1<br>
Content-Transfer-Encoding: quoted-printable<br>
<br>
<table cellspacing=3D"0" cellpadding=3D"0" border=3D=
"0" ><tr><td valign=3D"top" style=3D"f=
ont: inherit;"><DIV>Dear Krati,</DIV><br>
<DIV>I suggest and advise you to use;</DIV><br>
<DIV>%mem=3D........</DIV><br>
<DIV>and try to separate or defragmentate the possible given memory i=
n your cluster, you can use;</DIV><br>
<DIV>%mem=3D1.rwf, 5gb, 2.rwf,5gb,....as much as you want.</DIV>=
;<br>
<DIV>I hope that this will help you</DIV><br>
<DIV>Best regards,</DIV><br>
<DIV>Bonoit<BR><BR>--- En date de&nbsp;: <B>Lun=
26.9.11, Krati Joshi kjjulie.joshi[#]<a href=3D"http://gmail.com" target=
=3D"_blank">gmail.com</a> <I>&lt;owner-chemistry:_:<a href=3D"htt=
p://ccl.net" target=3D"_blank">ccl.net</a>&gt;</I></B> a =
=E9crit&nbsp;:<BR></DIV><br>
<BLOCKQUOTE style=3D"BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING=
-LEFT: 5px; MARGIN-LEFT: 5px"><BR>De: Krati Joshi kjjulie.jos=
hi[#]<a href=3D"http://gmail.com" target=3D"_blank">gmail.com</a> &lt;o=
wner-chemistry:_:<a href=3D"http://ccl.net" target=3D"_blank">ccl.net</a>&a=
mp;gt;<BR>Objet: CCL:G: memory problem in ONIOM calculations<BR>=
;=C0: "Bonoir, Bonoir " &lt;bonoit_10:_:<a href=3D"http://yah=
oo.fr" target=3D"_blank">yahoo.fr</a>&gt;<BR>Date: Lundi 26 septe=
mbre 2011, 7h56<BR><BR><br>
<DIV class=3DplainMail><BR>Sent to CCL by: "Krati&nbsp=
; Joshi" [kjjulie.joshi{:}<a href=3D"http://gmail.com" target=3D"_blan=
k">gmail.com</a>]<BR>Dear all, <BR>&nbsp; &nbsp; &n=
bsp; &nbsp;&nbsp;&nbsp;I am performing 2 and 3 layer ONIOM calc=
ulations with following model using Gaussian 09. I am giving 2500 MB for my=
calculations.The 3 layers are as follows-<BR><BR>1. Si(OH)4-fi=
rst layer-QM(DFT)<BR>2. 25 water molecules-First layer-QM(DFT).<BR=
>3. 55 water molecules-Third layer-MM(UFF).<BR><BR>but my jo=
bs crashes because of shortage of memory.I have following questions in this=
context-<BR><BR>1.can any body tell me how much memory should =
i give for my calcultaions.<BR><BR>2. Is it possible to perform=
the above calculations by using 2500 MB memory.<BR><BR>Please =
suggest me if anybody knows any thing in this context. Thanks in advance.&l=
t;BR><BR><BR><BR><BR><BR>Krati joshi<BR=
>Catalysis Division <BR>NCL, Pune, India<BR><a href=3D"http:=
//Email-kjjulie.joshi-a-gmail.com" target=3D"_blank">Email-kjjulie.joshi-a-=
gmail.com</a><BR><BR><BR><BR>-=3D This is automatic=
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ions/</a></A><BR><BR><BR></DIV></BLOCKQUOT=
E></td></tr></table></blockquote>
</div><br></div>
--00151773eb48b1517f04add94f1e--
From owner-chemistry@ccl.net Mon Sep 26 11:32:01 2011
From: "Quan Miao qmiao ~ TheoChem.kth.se" <owner-chemistry!=!server.ccl.net>
To: CCL
Subject: CCL: how to freeze the linear bend?
Message-Id: <-45524-110926101826-31981-NHZa6DBUD/lP5juGy8wXIg!=!server.ccl.net>
X-Original-From: "Quan Miao" <qmiao[#]TheoChem.kth.se>
Date: Mon, 26 Sep 2011 10:18:23 -0400
Sent to CCL by: "Quan Miao" [qmiao:+:TheoChem.kth.se]
I want to optimize a cluster of molecules. I need to freeze all the bends, angles and dihedral angles of all atoms except three atoms.
So in the input file, I wrote as:
* * * * F
* * * F
* * F
1 2 A
1 3 A
2 1 3 A
But the output file gave me:
A18 L(1,3,7,15,-1) 183.2912 estimate D2E/DX2
A19 L(1,3,7,15,-2) 176.4219 estimate D2E/DX2
Here L is linear bend. I also need to freeze these linear bends. Can you help me?
Thanks.
Miao
From owner-chemistry@ccl.net Mon Sep 26 12:08:01 2011
From: "Sergio Manzetti sergio.manzetti::gmail.com" <owner-chemistry a server.ccl.net>
To: CCL
Subject: CCL:G: catalysis on metallic nanoparticles
Message-Id: <-45525-110926110421-20688-iM9bJ+Tcx8fz3SgFPJj/4A a server.ccl.net>
X-Original-From: Sergio Manzetti <sergio.manzetti() gmail.com>
Content-Type: multipart/alternative; boundary=20cf30780c32b2865804add9780b
Date: Mon, 26 Sep 2011 17:04:11 +0200
MIME-Version: 1.0
Sent to CCL by: Sergio Manzetti [sergio.manzetti###gmail.com]
--20cf30780c32b2865804add9780b
Content-Type: text/plain; charset=windows-1252
Content-Transfer-Encoding: quoted-printable
Dear Constantinos, which basis set did you apply, and how long time did the
calculations take?
Best wishes
Sergio
On Mon, Sep 26, 2011 at 7:03 AM, CySilicoTech zeinalip . gmail.com <
owner-chemistry-*-ccl.net> wrote:
> Hello Haya,****
>
> ** **
>
> Take a look at ****
>
> ** **
>
> *Constantinos D. Zeinalipour-Yazdi* and Angelos M. Efstathiou, =93The
> preadsorbed water-mediated mechanism of the Water-Gas Shift reaction=94, =
*J.
> Phys. Chem. **C** *112, 19030-19039,*2008 *****
>
> ** **
>
> where we have used DFT to find the reaction mechanism of the water-gas
> shift reaction on a rhodium nanocluster. The nanocluster was tetra-atomic=
,
> so if you don=92t have access to supercomputing time I would not attempt =
to
> perform calculations on a larger metal cluster. If you have any questions
> let me know.****
>
> ** **
>
> Best regards, Constantinos.****
>
> ** **
>
> Constantinos D. Zeinalipour, *Ph.D.*****
>
> ** **
>
> *C. CySilicoTech Research Limited*
>
> 64 Kronou Street, Strovolos****
>
> 2048 Nicosia, Cyprus.****
>
> tel: +357-22-105580****
>
> fax: +357-22-331995****
>
> e-mail: zeinalip/a\insilicotech.com****
>
> url: http://www.insilicotech.com****
>
> ** **
>
> *from molecules to innovative materials*
>
> ** **
>
> ** **
>
> ** **
>
> ** **
>
> *From:* owner-chemistry+zeinalip=3D=3Ducy.ac.cy/a\ccl.net<http://ucy.ac.c=
y/a%5Cccl.net>[mailto:
> owner-chemistry+zeinalip=3D=3Ducy.ac.cy/a\ccl.net<http://ucy.ac.cy/a%5Ccc=
l.net>]
> *On Behalf Of *Sergio Manzetti sergio.manzetti,,gmail.com
> *Sent:* 25 September 2011 23:14
> *To:* Zeinalipour-Yazdi, Constantinos D.
> *Subject:* CCL:G: catalysis on metallic nanoparticles****
>
> ** **
>
> Hi Haya.
>
> You should prepare a lattice of metal ions in Gaussian, find the relaxed
> state using MP-methods, then perform calculations of the reactions with a=
nd
> without the lattice using Gaussian by B3LYP/HF. The results can be quite
> interesting! Good luck!
>
> Best wishes
>
> Sergio
>
> ****
>
> On Sun, Sep 25, 2011 at 9:02 PM, Haya Kornweitz hayak|ariel.ac.il <
> owner-chemistry^ccl.net> wrote:****
>
>
> Sent to CCL by: "Haya Kornweitz" [hayak[]ariel.ac.il]
> Dear CCL Subscribers
> Can someone recommend a program for calculating catalysis on metallic
> nano-particles?
> The interaction with the surface should be QM.
>
>
>
> -=3D This is automatically added to each message by the mailing script =
=3D-<br
>
>
>
> E-mail to subscribers: CHEMISTRY^ccl.net or use:>
> E-mail to administrators: CHEMISTRY-REQUEST^ccl.net or use> <br>
> ****
>
>
>
>
> --****
>
> No virus found in this incoming message.
> Checked by AVG - www.avg.com
> Version: 9.0.914 / Virus Database: 271.1.1/3918 - Release Date: 09/25/11
> 09:35:00****
>
--20cf30780c32b2865804add9780b
Content-Type: text/html; charset=windows-1252
Content-Transfer-Encoding: quoted-printable
Dear Constantinos, which basis set did you apply, and how long time did the=
calculations take?<br><br>Best wishes<br><br>Sergio<br><br><div class=3D"g=
mail_quote">On Mon, Sep 26, 2011 at 7:03 AM, CySilicoTech zeinalip . <a hre=
f=3D"http://gmail.com">gmail.com</a> <span dir=3D"ltr"><<a href=3D"mailt=
o:owner-chemistry-*-ccl.net">owner-chemistry-*-ccl.net</a>></span> wrote:<br=
>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex;">
<div link=3D"blue" vlink=3D"purple" lang=3D"EN-US">
<div>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D">Hello=
Haya,<u></u><u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D"><u></=
u>=A0<u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D">Take =
a look at =A0<u></u><u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D"><u></=
u>=A0<u></u></span></p>
<p class=3D"MsoNormal"><b><span style=3D"font-weight:normal">Constantinos D=
.
Zeinalipour-Yazdi</span></b> and Angelos M. Efstathiou, =93The
preadsorbed water-mediated mechanism of the Water-Gas Shift reaction=94, <i=
><b>J.
Phys. Chem</b>. </i><b><i>C</i></b><i> </i>112, 19030-19039,<b>2008
</b><span style=3D"font-size:11.0pt;color:#1F497D"><u></u><u></u></span></p=
>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D"><u></=
u>=A0<u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D">where=
we have used DFT to find the reaction mechanism of the
water-gas shift reaction on a rhodium nanocluster. The nanocluster was tetr=
a-atomic,
so if you don=92t have access to supercomputing time I would not attempt to
perform calculations on a larger metal cluster. If you have any questions l=
et
me know.<u></u><u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D"><u></=
u>=A0<u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D">Best =
regards, Constantinos.<u></u><u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D"><u></=
u>=A0<u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D" lang=
=3D"EN-GB">Constantinos D. Zeinalipour, <i>Ph.D.</i><u></u><u></u></span></=
p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D" lang=
=3D"EN-GB"><u></u>=A0<u></u></span></p>
<p class=3D"MsoNormal"><b><span style=3D"font-size:11.0pt;color:#1F497D" la=
ng=3D"EN-GB">C. CySilicoTech Research Limited<u></u><u></u></span></b></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D" lang=
=3D"EN-GB">64 Kronou Street, Strovolos<u></u><u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D" lang=
=3D"EN-GB">2048 Nicosia, Cyprus.<u></u><u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D" lang=
=3D"EN-GB">tel: <a href=3D"tel:%2B357-22-105580" value=3D"+35722105580" tar=
get=3D"_blank">+357-22-105580</a><u></u><u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D" lang=
=3D"EN-GB">fax: <a href=3D"tel:%2B357-22-331995" value=3D"+35722331995" tar=
get=3D"_blank">+357-22-331995</a><u></u><u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D" lang=
=3D"EN-GB">e-mail: <a href=3D"mailto:zeinalip/a%5Cinsilicotech.com" target=
=3D"_blank">zeinalip/a\insilicotech.com</a><u></u><u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D" lang=
=3D"EN-GB">url: <a href=3D"http://www.insilicotech.com" target=3D"_blank">h=
ttp://www.insilicotech.com</a><u></u><u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D" lang=
=3D"EN-GB"><u></u>=A0<u></u></span></p>
<p class=3D"MsoNormal"><i><span style=3D"font-size:10.0pt;color:#1F497D">fr=
om molecules to innovative materials<u></u><u></u></span></i></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D"><u></=
u>=A0<u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D"><u></=
u>=A0<u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D"><u></=
u>=A0<u></u></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;color:#1F497D"><u></=
u>=A0<u></u></span></p>
<div style=3D"border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm =
0cm 0cm">
<p class=3D"MsoNormal"><b><span style=3D"font-size:10.0pt">From:</span></b>=
<span style=3D"font-size:10.0pt">
owner-chemistry+zeinalip=3D=3D<a href=3D"http://ucy.ac.cy/a%5Cccl.net" targ=
et=3D"_blank">ucy.ac.cy/a\ccl.net</a>
[mailto:<a href=3D"mailto:owner-chemistry%2Bzeinalip" target=3D"_blank">own=
er-chemistry+zeinalip</a>=3D=3D<a href=3D"http://ucy.ac.cy/a%5Cccl.net" tar=
get=3D"_blank">ucy.ac.cy/a\ccl.net</a>] <b>On Behalf Of </b>Sergio
Manzetti sergio.manzetti,,<a href=3D"http://gmail.com" target=3D"_blank">gm=
ail.com</a><br>
<b>Sent:</b> 25 September 2011 23:14<br>
<b>To:</b> Zeinalipour-Yazdi, Constantinos D. <br>
<b>Subject:</b> CCL:G: catalysis on metallic nanoparticles<u></u><u></u></s=
pan></p>
</div><div class=3D"im">
<p class=3D"MsoNormal"><u></u>=A0<u></u></p>
<p class=3D"MsoNormal" style=3D"margin-bottom:12.0pt">Hi Haya.<br>
<br>
You should prepare a lattice of metal ions in Gaussian, find the relaxed st=
ate
using MP-methods, then perform calculations of the reactions with and witho=
ut
the lattice using Gaussian by B3LYP/HF. The results can be quite interestin=
g!
Good luck!<br>
<br>
Best wishes<br>
<br>
Sergio<br>
<br>
<u></u><u></u></p>
</div><div><div class=3D"im">
<p class=3D"MsoNormal">On Sun, Sep 25, 2011 at 9:02 PM, Haya Kornweitz haya=
k|<a href=3D"http://ariel.ac.il" target=3D"_blank">ariel.ac.il</a> <<a h=
ref=3D"mailto:owner-chemistry%5eccl.net" target=3D"_blank">owner-chemistry^=
ccl.net</a>> wrote:<u></u><u></u></p>
</div><p class=3D"MsoNormal" style=3D"margin-bottom:12.0pt"></p><div class=
=3D"im"><br>
Sent to CCL by: "Haya =A0Kornweitz" [hayak[]<a href=3D"http://ari=
el.ac.il" target=3D"_blank">ariel.ac.il</a>]<br>
Dear CCL Subscribers<br>
Can someone recommend a program for calculating catalysis on metallic
nano-particles?<br>
The interaction with the surface should be QM.<br>
<br>
<br>
<br></div>
-=3D This is automatically added to each message by the mailing script =3D-=
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--20cf30780c32b2865804add9780b--
From owner-chemistry@ccl.net Mon Sep 26 13:29:01 2011
From: "Sam Abrash sabrash~!~richmond.edu" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL:G: G09: Counterpoise Charge and Multiplicity Specifications
Message-Id: <-45526-110926132742-7463-MLGOo7+/4JcpIZMVUdpMig#server.ccl.net>
X-Original-From: "Sam Abrash" <sabrash*|*richmond.edu>
Date: Mon, 26 Sep 2011 13:27:39 -0400
Sent to CCL by: "Sam Abrash" [sabrash::richmond.edu]
Hi Folks,
Im running some counterpoise calculations in G09, Gaussian 09: EM64L-G09RevA.02 11-Jun-2009
26-Aug-2011
Here is my input file:
%chk=ba1acp2.chk
%mem=100mw
%nproc=8
# M062X/6-311++G** Counterpoise=2 SCF=qc
init geom from ba1a_2.log
1 2
C(Fragment=1) -1.193775 -1.311735 0.070971
C(Fragment=1) -0.002693 -1.092644 0.694006
C(Fragment=1) 0.575441 0.248615 0.779334
C(Fragment=1) -0.252383 1.345431 0.280385
C(Fragment=1) -1.441859 1.109760 -0.356640
C(Fragment=1) -1.898292 -0.211411 -0.466646
H(Fragment=1) -1.609161 -2.307962 -0.011987
H(Fragment=1) 0.570277 -1.914707 1.112155
H(Fragment=1) 0.925072 0.445892 1.803823
H(Fragment=1) 0.131271 2.356249 0.381211
H(Fragment=1) -2.026739 1.922781 -0.766768
H(Fragment=1) -2.838443 -0.397022 -0.977853
C(Fragment=2) 2.306164 -0.447748 -0.991283
C(Fragment=2) 1.948264 0.360263 -0.049299
H(Fragment=2) 2.545565 1.211851 0.264736
H(Fragment=2) 2.056964 -1.320271 -1.570302
Note that I am giving only a single charge and spin multiplicity for the whole complex. My understanding was that this gives a charge of one and a multiplicity of two to the whole complex without specifying where the charge was localized.
However, when I look at the beginning of the logfile, it contains the following description of the complex:
Symbolic Z-matrix:
Charge = 1 Multiplicity = 2 in supermolecule
Charge = 1 Multiplicity = 2 in fragment 1.
Charge = 1 Multiplicity = 2 in fragment 2.
C(Fragment=1) -1.19378 -1.31174 0.07097
C(Fragment=1) -0.00269 -1.09264 0.69401
C(Fragment=1) 0.57544 0.24862 0.77933
C(Fragment=1) -0.25238 1.34543 0.28039
C(Fragment=1) -1.44186 1.10976 -0.35664
C(Fragment=1) -1.89829 -0.21141 -0.46665
H(Fragment=1) -1.60916 -2.30796 -0.01199
H(Fragment=1) 0.57028 -1.91471 1.11216
H(Fragment=1) 0.92507 0.44589 1.80382
H(Fragment=1) 0.13127 2.35625 0.38121
H(Fragment=1) -2.02674 1.92278 -0.76677
H(Fragment=1) -2.83844 -0.39702 -0.97785
C(Fragment=2) 2.30616 -0.44775 -0.99128
C(Fragment=2) 1.94826 0.36026 -0.0493
H(Fragment=2) 2.54557 1.21185 0.26474
H(Fragment=2) 2.05696 -1.32027 -1.5703
It appears that I have actually assigned a charge of 1 to both fragments, instead of to the complex. Is this an artifact of the program, or am I required to use fragment-specific charge and spin multiplicity specifications?
Thanks in advance for your assistance.
Best regards,
Sam Abrash
From owner-chemistry@ccl.net Mon Sep 26 14:51:00 2011
From: "Yang, Hui Hui.Yang_._rockets.utoledo.edu" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL:G: G09: Counterpoise Charge and Multiplicity Specifications
Message-Id: <-45527-110926143705-29625-4YR4YW9UlPUwRUyfMQEvGA^^^server.ccl.net>
X-Original-From: "Yang, Hui" <Hui.Yang : rockets.utoledo.edu>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="us-ascii"
Date: Mon, 26 Sep 2011 18:35:59 +0000
MIME-Version: 1.0
Sent to CCL by: "Yang, Hui" [Hui.Yang{:}rockets.utoledo.edu]
Hi Sam,
If I remembered it correctly, 1 2 simply means 1 2 1 2 1 2
Where in you case you probably need: 1 2 0 1 1 2, assume you have a radical cation in fragment2.
Best,
Hui
________________________________________
> From: owner-chemistry+hui.yang==utoledo.edu#%#ccl.net [owner-chemistry+hui.yang==utoledo.edu#%#ccl.net] on behalf of Sam Abrash sabrash~!~richmond.edu [owner-chemistry#%#ccl.net]
Sent: Monday, September 26, 2011 1:27 PM
To: Yang, Hui
Subject: CCL:G: G09: Counterpoise Charge and Multiplicity Specifications
Sent to CCL by: "Sam Abrash" [sabrash::richmond.edu]
Hi Folks,
Im running some counterpoise calculations in G09, Gaussian 09: EM64L-G09RevA.02 11-Jun-2009
26-Aug-2011
Here is my input file:
%chk=ba1acp2.chk
%mem=100mw
%nproc=8
# M062X/6-311++G** Counterpoise=2 SCF=qc
init geom from ba1a_2.log
1 2
C(Fragment=1) -1.193775 -1.311735 0.070971
C(Fragment=1) -0.002693 -1.092644 0.694006
C(Fragment=1) 0.575441 0.248615 0.779334
C(Fragment=1) -0.252383 1.345431 0.280385
C(Fragment=1) -1.441859 1.109760 -0.356640
C(Fragment=1) -1.898292 -0.211411 -0.466646
H(Fragment=1) -1.609161 -2.307962 -0.011987
H(Fragment=1) 0.570277 -1.914707 1.112155
H(Fragment=1) 0.925072 0.445892 1.803823
H(Fragment=1) 0.131271 2.356249 0.381211
H(Fragment=1) -2.026739 1.922781 -0.766768
H(Fragment=1) -2.838443 -0.397022 -0.977853
C(Fragment=2) 2.306164 -0.447748 -0.991283
C(Fragment=2) 1.948264 0.360263 -0.049299
H(Fragment=2) 2.545565 1.211851 0.264736
H(Fragment=2) 2.056964 -1.320271 -1.570302
Note that I am giving only a single charge and spin multiplicity for the whole complex. My understanding was that this gives a charge of one and a multiplicity of two to the whole complex without specifying where the charge was localized.
However, when I look at the beginning of the logfile, it contains the following description of the complex:
Symbolic Z-matrix:
Charge = 1 Multiplicity = 2 in supermolecule
Charge = 1 Multiplicity = 2 in fragment 1.
Charge = 1 Multiplicity = 2 in fragment 2.
C(Fragment=1) -1.19378 -1.31174 0.07097
C(Fragment=1) -0.00269 -1.09264 0.69401
C(Fragment=1) 0.57544 0.24862 0.77933
C(Fragment=1) -0.25238 1.34543 0.28039
C(Fragment=1) -1.44186 1.10976 -0.35664
C(Fragment=1) -1.89829 -0.21141 -0.46665
H(Fragment=1) -1.60916 -2.30796 -0.01199
H(Fragment=1) 0.57028 -1.91471 1.11216
H(Fragment=1) 0.92507 0.44589 1.80382
H(Fragment=1) 0.13127 2.35625 0.38121
H(Fragment=1) -2.02674 1.92278 -0.76677
H(Fragment=1) -2.83844 -0.39702 -0.97785
C(Fragment=2) 2.30616 -0.44775 -0.99128
C(Fragment=2) 1.94826 0.36026 -0.0493
H(Fragment=2) 2.54557 1.21185 0.26474
H(Fragment=2) 2.05696 -1.32027 -1.5703
It appears that I have actually assigned a charge of 1 to both fragments, instead of to the complex. Is this an artifact of the program, or am I required to use fragment-specific charge and spin multiplicity specifications?
Thanks in advance for your assistance.
Best regards,
Sam Abrashhttp://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 Mon Sep 26 16:09:00 2011
From: "mhmd aish mhmdaish1986:gmail.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: solvation free energy
Message-Id: <-45528-110926152642-21473-5eaDfcdjCptoThMd+YeF/A++server.ccl.net>
X-Original-From: mhmd aish <mhmdaish1986---gmail.com>
Content-Type: multipart/alternative; boundary=bcaec520eea71c742f04addd2380
Date: Mon, 26 Sep 2011 14:26:35 -0500
MIME-Version: 1.0
Sent to CCL by: mhmd aish [mhmdaish1986-$-gmail.com]
--bcaec520eea71c742f04addd2380
Content-Type: text/plain; charset=ISO-8859-1
Hi ccls people;
the solvation free energies that can be calculated by G03 with different
radiis, like UAHF and UAKS, are the same. Why?!
Thanks
--bcaec520eea71c742f04addd2380
Content-Type: text/html; charset=ISO-8859-1
Hi ccls people;<div>the solvation free energies that can be calculated by G03 with different radiis, like UAHF and UAKS, are the same. Why?!</div><div><br></div><div>Thanks</div>
--bcaec520eea71c742f04addd2380--
From owner-chemistry@ccl.net Mon Sep 26 16:44:00 2011
From: "mhmd aish mhmdaish1986:_:gmail.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: solvation free energy
Message-Id: <-45529-110926153748-18094-FK1JmAGTDAVrfjSZdHY0Ow++server.ccl.net>
X-Original-From: "mhmd aish" <mhmdaish1986===gmail.com>
Date: Mon, 26 Sep 2011 15:37:43 -0400
Sent to CCL by: "mhmd aish" [mhmdaish1986]|[gmail.com]
Hi ccls people;
the solvation free energies that can be calculated by G03 with different radiis, like UAHF and UAKS, are
the same. Why?!
Thanks
From owner-chemistry@ccl.net Mon Sep 26 17:19:00 2011
From: "Jim Kress ccl_nospam!A!kressworks.com" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL: IR/Raman Spectra of Minerals
Message-Id: <-45530-110926131744-2468-I0wan5JuQk9EydnR84yNPA]~[server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam()kressworks.com>
Content-Language: en-us
Content-Type: multipart/alternative;
boundary="----=_NextPart_000_0034_01CC7C4E.A532E090"
Date: Mon, 26 Sep 2011 13:17:30 -0400
MIME-Version: 1.0
Sent to CCL by: "Jim Kress" [ccl_nospam++kressworks.com]
This is a multipart message in MIME format.
------=_NextPart_000_0034_01CC7C4E.A532E090
Content-Type: text/plain;
charset="us-ascii"
Content-Transfer-Encoding: 7bit
I would suggest you contact the author of the program (Frank Neese) at
orca..thch.uni-bonn.de
Jim
> From: owner-chemistry+ccl_nospam==kressworks.com..ccl.net
[mailto:owner-chemistry+ccl_nospam==kressworks.com..ccl.net] On Behalf Of
Arindam Ganguly arindamganguly.:.gmail.com
Sent: Monday, September 26, 2011 10:22 AM
To: Kress, Jim
Subject: CCL: IR/Raman Spectra of Minerals
Dear Jim,
Thank you for the response to my query. My follow up question would be, How
will ORCA read the coordinates, is there any special format for the file
which will have crystal lattice information?
Sincerely,
arindam
On Thu, Sep 22, 2011 at 11:38 AM, Jim Kress ccl_nospam:kressworks.com
<owner-chemistry|*|ccl.net> wrote:
Sent to CCL by: "Jim Kress" [ccl_nospam%x%kressworks.com]
I'd use ORCA
http://www.thch.uni-bonn.de/tc/orca/
Jim
> -----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com .. ccl.net
> [mailto:owner-chemistry+ccl_nospam <mailto:owner-chemistry%2Bccl_nospam>
==kressworks.com .. ccl.net] On Behalf
> Of Arindam Ganguly arindamganguly-x-gmail.com
> Sent: Thursday, September 22, 2011 11:06 AM
> To: Kress, Jim
> Subject: CCL: IR/Raman Spectra of Minerals
>
>
> Sent to CCL by: "Arindam Ganguly" [arindamganguly|a|gmail.com] Deal CCL
> Users, Good morning and hope this messages reaches you all well. Is anyone
> aware of a computaional tool to predict the IR/Raman spectra of Minerals.
>
> I came across the following Caltech Database on Minerals
http://rruff.info/
> was looking for tools to predict the IR/Raman Spectra. Thank you.
>
> Sincerely,
> ArindamTo
> recover the email address of the author of the message, please change the
> strange characters on the top line to the .. sign. You can also look up
the
X-
> Original-From: line in the mail header.<br
E-mail to subscribers: CHEMISTRY|*|ccl.net or use:E-mail to administrators: CHEMISTRY-REQUEST|*|ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml<br--
Arindam Ganguly, Ph.D.
Scientist III, USP
Applied Compendial Research-Spectrometry Laboratory
Phone:-816-419-1806
http://www.linkedin.com/in/arindamganguly
------=_NextPart_000_0034_01CC7C4E.A532E090
Content-Type: text/html;
charset="us-ascii"
Content-Transfer-Encoding: quoted-printable
<html xmlns:v=3D"urn:schemas-microsoft-com:vml" =
xmlns:o=3D"urn:schemas-microsoft-com:office:office" =
xmlns:w=3D"urn:schemas-microsoft-com:office:word" =
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http-equiv=3DContent-Type content=3D"text/html; =
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(filtered medium)"><style><!--
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..font-face
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font-size:12.0pt;
font-family:"Times New Roman","serif";}
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{mso-style-type:personal-reply;
font-family:"Calibri","sans-serif";
color:#1F497D;}
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font-family:"Calibri","sans-serif";}
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<o:shapedefaults v:ext=3D"edit" spidmax=3D"1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext=3D"edit">
<o:idmap v:ext=3D"edit" data=3D"1" />
</o:shapelayout></xml><![endif]--></head><body lang=3DEN-US link=3Dblue =
vlink=3Dpurple><div class=3DWordSection1><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497=
D'>I would suggest you contact the author of the program (Frank Neese) =
at </span><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif";color:#333333'=
><a href=3D"mailto:orca..thch.uni-bonn.de">orca..thch.uni-bonn.de</a> =
<o:p></o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif";color:#333333'=
><o:p> </o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif";color:#333333'=
>Jim</span><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497=
D'><o:p></o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497=
D'><o:p> </o:p></span></p><div =
style=3D'border:none;border-left:solid blue 1.5pt;padding:0in 0in 0in =
4.0pt'><div><div style=3D'border:none;border-top:solid #B5C4DF =
1.0pt;padding:3.0pt 0in 0in 0in'><p class=3DMsoNormal><b><span =
style=3D'font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span>=
</b><span style=3D'font-size:10.0pt;font-family:"Tahoma","sans-serif"'> =
owner-chemistry+ccl_nospam=3D=3Dkressworks.com..ccl.net =
[mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com..ccl.net] <b>On =
Behalf Of </b>Arindam Ganguly arindamganguly.:.gmail.com<br><b>Sent:</b> =
Monday, September 26, 2011 10:22 AM<br><b>To:</b> Kress, Jim =
<br><b>Subject:</b> CCL: IR/Raman Spectra of =
Minerals<o:p></o:p></span></p></div></div><p =
class=3DMsoNormal><o:p> </o:p></p><p class=3DMsoNormal>Dear =
Jim,<o:p></o:p></p><div><p class=3DMsoNormal =
style=3D'margin-bottom:12.0pt'>Thank you for the response to my query. =
My follow up question would be, How will ORCA read the coordinates, is =
there any special format for the file which will have crystal lattice =
information? <br>Sincerely,<br>arindam<o:p></o:p></p><div><p =
class=3DMsoNormal>On Thu, Sep 22, 2011 at 11:38 AM, Jim Kress =
ccl_nospam:<a href=3D"http://kressworks.com">kressworks.com</a> <<a =
href=3D"mailto:owner-chemistry|*|ccl.net">owner-chemistry|*|ccl.net</a>&g=
t; wrote:<o:p></o:p></p><p class=3DMsoNormal><br>Sent to CCL by: =
"Jim Kress" [ccl_nospam%x%<a href=3D"http://kressworks.com" =
target=3D"_blank">kressworks.com</a>]<br>I'd use ORCA<br><br><a =
href=3D"http://www.thch.uni-bonn.de/tc/orca/" =
target=3D"_blank">http://www.thch.uni-bonn.de/tc/orca/</a><br><br>Jim<br>=
<br>> -----Original Message-----<br>> From: =
owner-chemistry+ccl_nospam=3D=3D<a href=3D"http://kressworks.com" =
target=3D"_blank">kressworks.com</a> .. <a href=3D"http://ccl.net" =
target=3D"_blank">ccl.net</a><br>> [mailto:<a =
href=3D"mailto:owner-chemistry%2Bccl_nospam">owner-chemistry+ccl_nospam</=
a>=3D=3D<a href=3D"http://kressworks.com" =
target=3D"_blank">kressworks.com</a> .. <a href=3D"http://ccl.net" =
target=3D"_blank">ccl.net</a>] On Behalf<br>> Of Arindam Ganguly <a =
href=3D"http://arindamganguly-x-gmail.com" =
target=3D"_blank">arindamganguly-x-gmail.com</a><br>> Sent: Thursday, =
September 22, 2011 11:06 AM<br>> To: Kress, Jim<br>> Subject: CCL: =
IR/Raman Spectra of Minerals<o:p></o:p></p><div><p =
class=3DMsoNormal>><br>><br>> Sent to CCL by: "Arindam =
Ganguly" [arindamganguly|a|<a href=3D"http://gmail.com" =
target=3D"_blank">gmail.com</a>] Deal CCL<br>> Users, Good morning =
and hope this messages reaches you all well. Is anyone<br>> aware of =
a computaional tool to predict the IR/Raman spectra of =
Minerals.<br>><br>> I came across the following Caltech Database =
on Minerals<br><a href=3D"http://rruff.info/" =
target=3D"_blank">http://rruff.info/</a><br>> was looking for tools =
to predict the IR/Raman Spectra. Thank you.<br>><br>> =
Sincerely,<o:p></o:p></p></div><p class=3DMsoNormal>> =
ArindamTo<o:p></o:p></p><div><div><p class=3DMsoNormal =
style=3D'margin-bottom:12.0pt'>> recover the email address of the =
author of the message, please change the<br>> strange characters on =
the top line to the .. sign. You can also look up =
the<br>X-<br>> Original-From: line in the mail =
header.><br><br><br><br>-=3D This is automatically added to each =
message by the mailing script =3D-<br<br><br><br>E-mail to =
subscribers: <a =
href=3D"mailto:CHEMISTRY|*|ccl.net">CHEMISTRY|*|ccl.net</a> or =
use:<br> <a =
href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" =
target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br>=
<br>E-mail to administrators: <a =
href=3D"mailto:CHEMISTRY-REQUEST|*|ccl.net">CHEMISTRY-REQUEST|*|ccl.net</=
a> or use<br> <a =
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target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br>=
<br>Subscribe/Unsubscribe:<br> <a =
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From owner-chemistry@ccl.net Mon Sep 26 17:53:00 2011
From: "Phil McHale phil.mchale__perkinelmer.com" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL: 2012 Herman Skolnik Award Winners Announced
Message-Id: <-45531-110926163509-31666-o0CEAy2tFhwOp781szC+gw+*+server.ccl.net>
X-Original-From: "Phil McHale" <phil.mchale~!~perkinelmer.com>
Date: Mon, 26 Sep 2011 16:35:06 -0400
Sent to CCL by: "Phil McHale" [phil.mchale]^[perkinelmer.com]
2012 Herman Skolnik Award Winners Announced
Drs. Peter Murray-Rust and Henry Rzepa are the joint recipients of the 2012 Herman Skolnik Award presented by the ACS Division of Chemical Information (CINF). The award recognizes outstanding contributions to and achievements in the theory and practice of chemical information science and related disciplines. The prize consists of a $3,000 honorarium and a plaque. The winners will also be invited to present an award symposium at the Fall 2012 ACS National Meeting to be held in Philadelphia.
Peter Murray-Rust and Henry Rzepa are recognized for their continued efforts to advance the field of chemical informatics, particularly in electronic and online forms, for opening standards to facilitate first-class science, and promoting new ways to collaborate and exchange chemical data. Through their efforts they have dramatically improved the ways in which molecular data are embedded in published scientific articles, preserving chemical identifiers and facilitating indexing and searching online. Their work has had a huge impact in the fields of chemical document analysis, chemistry on the Internet and in the orchestration of a viable strategy for making electronic chemistry information as widely accessible and usable as possible in our information age.
Henry Rzepa and Peter Murray-Rust have been closely associated with chemistry on the Internet, and were the only two chemists at an early WWW conference held in CERN in 1994. From this they were involved in the use of XML and development of the Chemical Markup Language (CML). Other Internet-related projects lead by Henry include how a chemical journal might evolve to benefit from the Internet (the CLIC project, jointly with Cambridge, Leeds University and the RSC), an exploration of online chemical conferencing (the ECTOC series), the ChemWeb discussion forum, the Molecule-of-the-month columns, and co-organizing the first ever Internet-focused session at an ACS national meeting (in 1995) dedicated to the Internet and the Web, along with dedicated workshops in Washington DC, the UK and at Imperial College. In addition to his Internet-related activities, Peter has also overseen development of software including OSCAR1 for experimental data checking and its extension to OSCAR4 for chemical tagging and other chemical natural-language processing; OPSIN name to structure conversion (delivered as Open Source to the community); Chem4Word add-in; and CrystalEye online resource of crystal structure data from the Internet. Peter has also been very active in the principles and practice of Open Data, in chemistry and elsewhere, and he was one of the team that defined the Panton Principles (honored by the SPARC Innovator, 2010).
Peter has B.A. and D.Phil. degrees in chemistry from the University of Oxford, and was a lecturer at the Universities of Ghana and Stirling. After a period in industry as Head of Molecular Graphics at Glaxo Group Research, he turned to academia as Professor of Pharmacy at the University of Nottingham, and is currently Reader in Molecular Informatics and Senior Research Fellow, Churchill College, University of Cambridge.
Henry has a B.Sc. in chemistry from Imperial College, London, and Ph.D. and D.Sc. (London). After a period as a SERC Postdoctoral Fellow at University of Texas, he returned to Imperial College, London, where he has held the Chair in Computational Chemistry since 2004.
Henry and Peters pioneering and continued efforts have changed the ways in which chemistry is handled, shared, stored and communicated on the Internet for the better of all, and they are worthy recipients of the 2012 Herman Skolnik Award.
Phil McHale
Chair, CINF Awards Committee
phil.mchale - at - perkinelmer dot com