From owner-chemistry@ccl.net Mon Sep 21 00:00:00 2009
From: "Roy Jensen JensenRH() MacEwan.ca" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL: Recommendations on an entry level computational chemistry text...
Message-Id: <-40288-090920235603-15081-FL6ms6n2RLY2/aHYctg5Ug:server.ccl.net>
X-Original-From: Roy Jensen <JensenRH^_^MacEwan.ca>
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Date: Sun, 20 Sep 2009 21:55:40 -0600
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Sent to CCL by: Roy Jensen [JensenRH[A]MacEwan.ca]
All

We are developing a computational chemistry course for students to
take in their second year. The pre-requisite to this course is
first-year chemistry, where they are introduced to quantum mechanics
in a qualitative sense, and first year calculus.

I have a computational text by Young and another by Jensen (no
relation) on my shelf. A quick search of Amazon.com identifies many
other introductory texts (see below). I am looking for recommendations
on texts that truly start teaching computational chemistry from the
bare-bones basics.

The Basics of Theoretical and Computational Chemistry by Rode, Hofer,
Kugler

Electronic Structure Modeling: Connections Between Theory and Software
by Trindle, Shillady

Essentials of Computational Chemistry: Theories and Models by Cramer=20

Computational Chemistry: Introduction to the Theory and Applications
of Molecular and Quantum Mechanics by Lewars

Handbook of Computational Quantum Chemistry by Cook

Computational Organic Chemistry by Bachrach=20


Alternatively, if anyone has their own introductory material, I am
more than willing to give credit where credit is due!


Thanks,
 Dr. Roy Jensen
(=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)-----------------------------------------=
=A4
 Chemistry, Grant MacEwan College
 VP Professional Affairs, MacEwan Faculty Association
 Room 5-172J, 10700-104 Avenue
 Edmonton, AB    T5J 4S2
 780.633.3915


From owner-chemistry@ccl.net Mon Sep 21 03:26:01 2009
From: "rocky walden rocky.walden19|*|gmail.com" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: Need some free tools
Message-Id: <-40289-090921032259-8216-RRMErCD2jcYnjZ0vpqYuuA^server.ccl.net>
X-Original-From: rocky walden <rocky.walden19-$-gmail.com>
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Date: Mon, 21 Sep 2009 11:57:48 +0530
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Sent to CCL by: rocky walden [rocky.walden19^gmail.com]
--0015176f0cf4a40491047410942e
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Dear All,

   I am working on Organometallic reagents i wanted to check the chemical
compatibility of different reagents like ( hexyl lithium in hexane ,Butyl
lithium in THF)  i plan to use some Computational tools i need some free
tools to analyse the compatability.

Your help is much appreciated.

Thanks
Rocky

--0015176f0cf4a40491047410942e
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Dear All,<br>=A0<br>=A0=A0 I am working on Organometallic reagents i wanted=
 to check the chemical compatibility of different reagents like ( hexyl lit=
hium in hexane ,Butyl lithium in THF)=A0 i plan to use some Computational t=
ools i need some free tools to analyse the compatability.<br>
<br>Your help is much appreciated.<br><br>Thanks<br>Rocky<br>

--0015176f0cf4a40491047410942e--


From owner-chemistry@ccl.net Mon Sep 21 04:28:00 2009
From: "andras.borosy###givaudan.com" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: Modelling in chemical industry
Message-Id: <-40290-090921041815-25321-50i9TPnimS6dO33TYRjcxg(a)server.ccl.net>
X-Original-From: andras.borosy],[givaudan.com
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Date: Mon, 21 Sep 2009 09:45:12 +0200
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Sent to CCL by: andras.borosy- -givaudan.com
This is a multipart message in MIME format.
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Dear Colleagues,=20

> When i forwarded your question to my senior scientist,  who also a=20
> biostatistician, his reply was "its too obvious", do u have=20
> something different in mind???

Your senior scientist must not work in the chemical industry. I need this=20
kind of reports:


http://accelrys.com/references/white-papers/roi-ms-chemicals.php


I found this artcile very useful, too:

Maginn, AIChE Journal, Vol. 55, No. 6, June 2009, p1304=20

Best regards,

Dr. Andr=E1s P=E9ter Borosy
Scientific Modelling Expert

Fragrance Research
Givaudan Schweiz AG  -  Ueberlandstrasse 138  -  CH-8600  -  D=FCbendorf  -=
=20
Switzerland
T:+41-44-824 2164  -  F:+41-44-8242926    -  http://www.givaudan.com
--=_alternative 002AA3B1C1257638_=
Content-Type: text/html; charset="ISO-8859-1"
Content-Transfer-Encoding: quoted-printable


<br>
<br><tt><font size=3D2>Dear Colleagues, </font></tt>
<br>
<br><tt><font size=3D2>&gt; When i forwarded your question to my senior sci=
entist,&nbsp;
who also a <br>
&gt; biostatistician, his reply was &quot;its too obvious&quot;, do u have
<br>
&gt; something different in mind???</font></tt>
<br>
<br><tt><font size=3D2>Your senior scientist must not work in the chemical
industry. I need this kind of reports:</font></tt>
<br>
<br>
<br><a href=3D"http://accelrys.com/references/white-papers/roi-ms-chemicals=
.php"><font size=3D2 color=3Dblue face=3D"Calibri"><u>http://accelrys.com/r=
eferences/white-papers/roi-ms-chemicals.php</u></font></a>
<br>
<br>
<br><tt><font size=3D2>I found this artcile very useful, too:</font></tt>
<br>
<br><font size=3D2 face=3D"sans-serif">Maginn, AIChE Journal, Vol. 55, No.
6, June 2009, p1304 </font>
<br>
<br><tt><font size=3D2>Best regards,</font></tt>
<br>
<br><tt><font size=3D2>Dr. Andr=E1s P=E9ter Borosy<br>
Scientific Modelling Expert<br>
<br>
Fragrance Research<br>
Givaudan Schweiz AG &nbsp;- &nbsp;Ueberlandstrasse 138 &nbsp;- &nbsp;CH-8600
&nbsp;- &nbsp;D=FCbendorf &nbsp;- &nbsp;Switzerland<br>
T:+41-44-824 2164 &nbsp;- &nbsp;F:+41-44-8242926 &nbsp; &nbsp;- &nbsp;http:=
//www.givaudan.com</font></tt>
--=_alternative 002AA3B1C1257638_=--


From owner-chemistry@ccl.net Mon Sep 21 05:25:00 2009
From: "Georg Lefkidis lefkidis%%physik.uni-kl.de" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL: AW: Recommendations on an entry level computational chemistry text...
Message-Id: <-40291-090921052348-823-DOKVGB+aveaRdBMiOQ+3lA|-|server.ccl.net>
X-Original-From: "Georg Lefkidis" <lefkidis~!~physik.uni-kl.de>
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Date: Mon, 21 Sep 2009 10:54:02 +0200
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Sent to CCL by: "Georg Lefkidis" [lefkidis*physik.uni-kl.de]
Hi,

I can definitely recommend Modern quantum Chemistry by Szabo & Ostlund.=20

Cheers
George


-----Urspr=FCngliche Nachricht-----
Von: owner-chemistry+lefkidis=3D=3Dphysik.uni-kl.de..ccl.net
[mailto:owner-chemistry+lefkidis=3D=3Dphysik.uni-kl.de..ccl.net] Im =
Auftrag von
Roy Jensen JensenRH() MacEwan.ca
Gesendet: Montag, 21. September 2009 05:56
An: Lefkidis, Georg 
Betreff: CCL: Recommendations on an entry level computational chemistry
text...


Sent to CCL by: Roy Jensen [JensenRH[A]MacEwan.ca]
All

We are developing a computational chemistry course for students to
take in their second year. The pre-requisite to this course is
first-year chemistry, where they are introduced to quantum mechanics
in a qualitative sense, and first year calculus.

I have a computational text by Young and another by Jensen (no
relation) on my shelf. A quick search of Amazon.com identifies many
other introductory texts (see below). I am looking for recommendations
on texts that truly start teaching computational chemistry from the
bare-bones basics.

The Basics of Theoretical and Computational Chemistry by Rode, Hofer,
Kugler

Electronic Structure Modeling: Connections Between Theory and Software
by Trindle, Shillady

Essentials of Computational Chemistry: Theories and Models by Cramer=20

Computational Chemistry: Introduction to the Theory and Applications
of Molecular and Quantum Mechanics by Lewars

Handbook of Computational Quantum Chemistry by Cook

Computational Organic Chemistry by Bachrach=20


Alternatively, if anyone has their own introductory material, I am
more than willing to give credit where credit is due!


Thanks,
 Dr. Roy Jensen
(=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)-----------------------------------------=
=A4
 Chemistry, Grant MacEwan College
 VP Professional Affairs, MacEwan Faculty Association
 Room 5-172J, 10700-104 Avenue
 Edmonton, AB    T5J 4S2
 780.633.3915



-=3Dhis is automatically added to each message by the mailing script =3Dhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Mon Sep 21 06:52:01 2009
From: "Demetrios Xenides xenides.|.uop.gr" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: AW: Recommendations on an entry level computational chemistry text...
Message-Id: <-40292-090921064105-8706-QZj2CAHtZ3QKbWW4Mo7tqQ|server.ccl.net>
X-Original-From: Demetrios Xenides <xenides%%uop.gr>
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Date: Mon, 21 Sep 2009 12:50:15 +0300
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Sent to CCL by: Demetrios Xenides [xenides[A]uop.gr]
Hi,

I would rather suggest the "Basics of Theoretical and Computational Chemistry"
by Rode et al.

Regards,
Demetrios

Αρχικό μήνυμα από  "Georg Lefkidis lefkidis%%physik.uni-kl.de"
<owner-chemistry{}ccl.net>:

> 
> Sent to CCL by: "Georg Lefkidis" [lefkidis*physik.uni-kl.de]
> Hi,
> 
> I can definitely recommend Modern quantum Chemistry by Szabo & Ostlund.=20
> 
> Cheers
> George
> 
> 
> -----Urspr=FCngliche Nachricht-----
> Von: owner-chemistry+lefkidis=3D=3Dphysik.uni-kl.de|ccl.net
> [mailto:owner-chemistry+lefkidis=3D=3Dphysik.uni-kl.de|ccl.net] Im =
> Auftrag von
> Roy Jensen JensenRH() MacEwan.ca
> Gesendet: Montag, 21. September 2009 05:56
> An: Lefkidis, Georg 
> Betreff: CCL: Recommendations on an entry level computational chemistry
> text...
> 
> 
> Sent to CCL by: Roy Jensen [JensenRH[A]MacEwan.ca]
> All
> 
> We are developing a computational chemistry course for students to
> take in their second year. The pre-requisite to this course is
> first-year chemistry, where they are introduced to quantum mechanics
> in a qualitative sense, and first year calculus.
> 
> I have a computational text by Young and another by Jensen (no
> relation) on my shelf. A quick search of Amazon.com identifies many
> other introductory texts (see below). I am looking for recommendations
> on texts that truly start teaching computational chemistry from the
> bare-bones basics.
> 
> The Basics of Theoretical and Computational Chemistry by Rode, Hofer,
> Kugler
> 
> Electronic Structure Modeling: Connections Between Theory and Software
> by Trindle, Shillady
> 
> Essentials of Computational Chemistry: Theories and Models by Cramer=20
> 
> Computational Chemistry: Introduction to the Theory and Applications
> of Molecular and Quantum Mechanics by Lewars
> 
> Handbook of Computational Quantum Chemistry by Cook
> 
> Computational Organic Chemistry by Bachrach=20
> 
> 
> Alternatively, if anyone has their own introductory material, I am
> more than willing to give credit where credit is due!
> 
> 
> Thanks,
>  Dr. Roy Jensen
> (=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)-----------------------------------------=
> =A4
>  Chemistry, Grant MacEwan College
>  VP Professional Affairs, MacEwan Faculty Association
>  Room 5-172J, 10700-104 Avenue
>  Edmonton, AB    T5J 4S2
>  780.633.3915
> 
> 
> 
> -=3Dhis is automatically added to each message by the mailing script
> =3Dhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job:
> http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt> 
> 
>


From owner-chemistry@ccl.net Mon Sep 21 07:35:01 2009
From: "James Robinson james.robinson===prosonix.co.uk" <owner-chemistry-#-server.ccl.net>
To: CCL
Subject: CCL: Books - simple starting point.
Message-Id: <-40293-090921070518-17012-DMRhehuD5J41tA861Usb5Q-#-server.ccl.net>
X-Original-From: "James  Robinson" <james.robinson:_:prosonix.co.uk>
Date: Mon, 21 Sep 2009 07:05:15 -0400


Sent to CCL by: "James  Robinson" [james.robinson++prosonix.co.uk]
Sazbo and Ostlund is an excellent read, a little daunting when one sees the first equation. I would also recommend Frank Jenson, Introductory to computational chemistry. 

Many of the fundamental concepts I did not really understand until I read Coulson Valence, McWeeeny, perhaps often overlooked by you hip trendy people. 

I would start with Coulson Valence.. 

J Robinson, UK. 


-----Original Message-----
> From: owner-chemistry+james.robinson==prosonix.co.uk%a%ccl.net [mailto:owner-chemistry+james.robinson==prosonix.co.uk%a%ccl.net] On Behalf Of Georg Lefkidis lefkidis%%physik.uni-kl.de
Sent: 21 September 2009 09:54
To: James Robinson
Subject: CCL: AW: Recommendations on an entry level computational chemistry text...


Sent to CCL by: "Georg Lefkidis" [lefkidis*physik.uni-kl.de] Hi,

I can definitely recommend Modern quantum Chemistry by Szabo & Ostlund. 

Cheers
George


-----Ursprngliche Nachricht-----
Von: owner-chemistry+lefkidis==physik.uni-kl.de|ccl.net
[mailto:owner-chemistry+lefkidis==physik.uni-kl.de|ccl.net] Im Auftrag von Roy Jensen JensenRH() MacEwan.ca
Gesendet: Montag, 21. September 2009 05:56
An: Lefkidis, Georg
Betreff: CCL: Recommendations on an entry level computational chemistry text...


Sent to CCL by: Roy Jensen [JensenRH[A]MacEwan.ca]
All

We are developing a computational chemistry course for students to
take in their second year. The pre-requisite to this course is
first-year chemistry, where they are introduced to quantum mechanics
in a qualitative sense, and first year calculus.

I have a computational text by Young and another by Jensen (no
relation) on my shelf. A quick search of Amazon.com identifies many
other introductory texts (see below). I am looking for recommendations
on texts that truly start teaching computational chemistry from the
bare-bones basics.

The Basics of Theoretical and Computational Chemistry by Rode, Hofer,
Kugler

Electronic Structure Modeling: Connections Between Theory and Software
by Trindle, Shillady

Essentials of Computational Chemistry: Theories and Models by Cramer 

Computational Chemistry: Introduction to the Theory and Applications
of Molecular and Quantum Mechanics by Lewars

Handbook of Computational Quantum Chemistry by Cook

Computational Organic Chemistry by Bachrach 


Alternatively, if anyone has their own introductory material, I am
more than willing to give credit where credit is due!


Thanks,
 Dr. Roy Jensen
(==========)-----------------------------------------
 Chemistry, Grant MacEwan College
 VP Professional Affairs, MacEwan Faculty Association
 Room 5-172J, 10700-104 Avenue
 Edmonton, AB    T5J 4S2
 780.633.3915


From owner-chemistry@ccl.net Mon Sep 21 08:41:00 2009
From: "Nuno A. G. Bandeira nuno.bandeira^ist.utl.pt" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL: Recommendations on an entry level computational chemistry text...
Message-Id: <-40294-090921083540-10360-4YR4YW9UlPUwRUyfMQEvGA[a]server.ccl.net>
X-Original-From: "Nuno A. G. Bandeira" <nuno.bandeira^^ist.utl.pt>
Content-Transfer-Encoding: 7bit
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Date: Mon, 21 Sep 2009 13:59:45 +0200
MIME-Version: 1.0


Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira.:.ist.utl.pt]
Roy Jensen JensenRH() MacEwan.ca wrote:
> Sent to CCL by: Roy Jensen [JensenRH[A]MacEwan.ca]
> All
> 
> We are developing a computational chemistry course for students to
> take in their second year. The pre-requisite to this course is
> first-year chemistry, where they are introduced to quantum mechanics
> in a qualitative sense, and first year calculus.
> 
> I have a computational text by Young and another by Jensen (no
> relation) on my shelf. A quick search of Amazon.com identifies many
> other introductory texts (see below). I am looking for recommendations
> on texts that truly start teaching computational chemistry from the
> bare-bones basics.

The best introductory text in my opinion is McQuarrie's Quantum 
Chemistry. A long time out of print now's been recently re-edited in a 
more modern version.

You can preview the book here: 
http://books.google.pt/books?id=zzxLTIljQB4C&dq=Quantum+chemistry+McQuarrie&printsec=frontcover&source=bn&hl=pt-PT&ei=J2m3So28McL4_AbmqLy3DQ&sa=X&oi=book_result&ct=result&resnum=4#v=onepage&q=&f=false

Also Lewars' book "Computational Chemistry" is very pedagogic too

http://books.google.pt/books?id=57JAzs-18SIC&pg=PP1&dq=Lewars+computational+chemistry&num=100#v=onepage&q=&f=false

These are two books that I love very much and will always have a special 
place in my bookshelf. :-)
Hope it was helpful.


-- 
Nuno A. G. Bandeira, AMRSC
Laboratoire de Chimie LR6
Ecole Normale Superieure de Lyon
46, Allee d'Italie
69364 Lyon Cedex 07 - France
http://cqb.fc.ul.pt/intheochem/nuno.html
--


From owner-chemistry@ccl.net Mon Sep 21 09:14:00 2009
From: "Mikko Vainio mikko.vainio[]visipoint.fi" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL: Visipoint releases Brutus v1.0
Message-Id: <-40295-090921051430-27563-yYe1GfABltLLr2SCVvIS7g*_*server.ccl.net>
X-Original-From: "Mikko  Vainio" <mikko.vainio/./visipoint.fi>
Date: Mon, 21 Sep 2009 05:14:26 -0400


Sent to CCL by: "Mikko  Vainio" [mikko.vainio-*-visipoint.fi]
Visipoint Ltd. is proud to announce the release of Brutus v1.0, a ligand-based virtual screening program based on superimposition and similarity analysis of molecular interaction fields.

For further information and a free trial, please visit
http://www.visipoint.fi/brutus.php

Sincerely,
Mikko Vainio, PhD

Visipoint Ltd.
www.visipoint.fi
phone: +358-(0)10-666 3580


From owner-chemistry@ccl.net Mon Sep 21 09:47:00 2009
From: "Kevin Hauser 84hauser^^gmail.com" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL: AW: Recommendations on an entry level computational chemistry text...
Message-Id: <-40296-090921093545-20135-Iy2XdyyYuzVn9VL/n29VOg:server.ccl.net>
X-Original-From: Kevin Hauser <84hauser*gmail.com>
Content-Type: multipart/alternative; boundary=0016364eda06dd5cdb047414e548
Date: Mon, 21 Sep 2009 07:36:51 -0400
MIME-Version: 1.0


Sent to CCL by: Kevin Hauser [84hauser%gmail.com]
--0016364eda06dd5cdb047414e548
Content-Type: text/plain; charset=ISO-8859-1
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"Molecular Modelling" by Andrew Leach. It can be read by advanced
undergraduate and graduate students alike.

On Mon, Sep 21, 2009 at 4:54 AM, Georg Lefkidis lefkidis%%physik.uni-kl.de =
<
owner-chemistry],[ccl.net> wrote:

>
> Sent to CCL by: "Georg Lefkidis" [lefkidis*physik.uni-kl.de]
> Hi,
>
> I can definitely recommend Modern quantum Chemistry by Szabo & Ostlund.
>
> Cheers
> George
>
>
> -----Urspr=FCngliche Nachricht-----
> Von: owner-chemistry+lefkidis=3D=3Dphysik.uni-kl.de|ccl.net
> [mailto:owner-chemistry+lefkidis <owner-chemistry%2Blefkidis>=3D=3D
> physik.uni-kl.de|ccl.net] Im Auftrag von
> Roy Jensen JensenRH() MacEwan.ca
> Gesendet: Montag, 21. September 2009 05:56
> An: Lefkidis, Georg
> Betreff: CCL: Recommendations on an entry level computational chemistry
> text...
>
>
> Sent to CCL by: Roy Jensen [JensenRH[A]MacEwan.ca]
> All
>
> We are developing a computational chemistry course for students to
> take in their second year. The pre-requisite to this course is
> first-year chemistry, where they are introduced to quantum mechanics
> in a qualitative sense, and first year calculus.
>
> I have a computational text by Young and another by Jensen (no
> relation) on my shelf. A quick search of Amazon.com identifies many
> other introductory texts (see below). I am looking for recommendations
> on texts that truly start teaching computational chemistry from the
> bare-bones basics.
>
> The Basics of Theoretical and Computational Chemistry by Rode, Hofer,
> Kugler
>
> Electronic Structure Modeling: Connections Between Theory and Software
> by Trindle, Shillady
>
> Essentials of Computational Chemistry: Theories and Models by Cramer
>
> Computational Chemistry: Introduction to the Theory and Applications
> of Molecular and Quantum Mechanics by Lewars
>
> Handbook of Computational Quantum Chemistry by Cook
>
> Computational Organic Chemistry by Bachrach
>
>
> Alternatively, if anyone has their own introductory material, I am
> more than willing to give credit where credit is due!
>
>
> Thanks,
>  Dr. Roy Jensen
> (=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)-----------------------------------------=
=A4
>  Chemistry, Grant MacEwan College
>  VP Professional Affairs, MacEwan Faculty Association
>  Room 5-172J, 10700-104 Avenue
>  Edmonton, AB    T5J 4S2
>  780.633.3915
>
>
>
> -=3Dhis is automatically added to each message by the mailing script =3DJob=
:
> http://www.ccl.net/jobs>
>
> - This is automatically added to each message by the mailing script ->
>
>


--=20
-- - -
HK

-------------------------------------------------------
Kevin Eduard Hauser

The Department of Chemistry

The State University of New York
Stony Brook, New York 11794

(631) 913.3194
(561) 635.1848

84hauser],[gmail.com
-------------------------------------------------------

--0016364eda06dd5cdb047414e548
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

&quot;Molecular Modelling&quot; by Andrew Leach. It can be read by advanced=
 undergraduate and graduate students alike.<br><br>
<div class=3D"gmail_quote">On Mon, Sep 21, 2009 at 4:54 AM, Georg Lefkidis =
lefkidis%%<a href=3D"http://physik.uni-kl.de">physik.uni-kl.de</a> <span di=
r=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry],[ccl.net">owner-chemistry],[cc=
l.net</a>&gt;</span> wrote:<br>

<blockquote style=3D"BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex=
; PADDING-LEFT: 1ex" class=3D"gmail_quote"><br>Sent to CCL by: &quot;Georg =
Lefkidis&quot; [lefkidis*<a href=3D"http://physik.uni-kl.de/" target=3D"_bl=
ank">physik.uni-kl.de</a>]<br>
Hi,<br><br>I can definitely recommend Modern quantum Chemistry by Szabo &am=
p; Ostlund.<br><br>Cheers<br>George<br><br><br>-----Urspr=FCngliche Nachric=
ht-----<br>Von: owner-chemistry+lefkidis=3D=3D<a href=3D"http://physik.uni-=
kl.de/" target=3D"_blank">physik.uni-kl.de</a>|<a href=3D"http://ccl.net/" =
target=3D"_blank">ccl.net</a><br>
[mailto:<a href=3D"mailto:owner-chemistry%2Blefkidis">owner-chemistry+lefki=
dis</a>=3D=3D<a href=3D"http://physik.uni-kl.de/" target=3D"_blank">physik.=
uni-kl.de</a>|<a href=3D"http://ccl.net/" target=3D"_blank">ccl.net</a>] Im=
 Auftrag von<br>
Roy Jensen JensenRH() MacEwan.ca<br>Gesendet: Montag, 21. September 2009 05=
:56<br>An: Lefkidis, Georg<br>Betreff: CCL: Recommendations on an entry lev=
el computational chemistry<br>text...<br><br><br>Sent to CCL by: Roy Jensen=
 [JensenRH[A]MacEwan.ca]<br>
All<br><br>We are developing a computational chemistry course for students =
to<br>take in their second year. The pre-requisite to this course is<br>fir=
st-year chemistry, where they are introduced to quantum mechanics<br>in a q=
ualitative sense, and first year calculus.<br>
<br>I have a computational text by Young and another by Jensen (no<br>relat=
ion) on my shelf. A quick search of Amazon.com identifies many<br>other int=
roductory texts (see below). I am looking for recommendations<br>on texts t=
hat truly start teaching computational chemistry from the<br>
bare-bones basics.<br><br>The Basics of Theoretical and Computational Chemi=
stry by Rode, Hofer,<br>Kugler<br><br>Electronic Structure Modeling: Connec=
tions Between Theory and Software<br>by Trindle, Shillady<br><br>Essentials=
 of Computational Chemistry: Theories and Models by Cramer<br>
<br>Computational Chemistry: Introduction to the Theory and Applications<br=
>of Molecular and Quantum Mechanics by Lewars<br><br>Handbook of Computatio=
nal Quantum Chemistry by Cook<br><br>Computational Organic Chemistry by Bac=
hrach<br>
<br><br>Alternatively, if anyone has their own introductory material, I am<=
br>more than willing to give credit where credit is due!<br><br><br>Thanks,=
<br>=A0Dr. Roy Jensen<br>(=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)------------------=
-----------------------=A4<br>
=A0Chemistry, Grant MacEwan College<br>=A0VP Professional Affairs, MacEwan =
Faculty Association<br>=A0Room 5-172J, 10700-104 Avenue<br>=A0Edmonton, AB =
=A0 =A0T5J 4S2<br>=A0780.633.3915<br><br><br><br>-=3Dhis is automatically a=
dded to each message by the mailing script =3D<a href=3D"http://www.ccl.net=
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cl.net/jobs</a><br>Conferences: <a href=3D"http://server.ccl.net/chemistry/=
announcements/conferences/" target=3D"_blank">http://server.ccl.net/chemist=
ry/announcements/conferences/</a><br>
<br>Search Messages: <a href=3D"http://www.ccl.net/chemistry/searchccl/inde=
x.shtml" target=3D"_blank">http://www.ccl.net/chemistry/searchccl/index.sht=
ml</a><br><br<br>=A0=
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arget=3D"_blank">http://www.ccl.net/chemistry/aboutccl/instructions/</a><br=
><br><br></blockquote></div><br><br clear=3D"all">
<div></div><br>-- <br>-- - -<br>HK<br><br>---------------------------------=
----------------------<br>Kevin Eduard Hauser<br><br>The Department of Chem=
istry<br><br>The State University of New York<br>Stony Brook, New York 1179=
4<br>
<br>(631) 913.3194<br>(561) 635.1848<br><br><a href=3D"mailto:84hauser],[gmai=
l.com">84hauser],[gmail.com</a><br>------------------------------------------=
-------------<br>

--0016364eda06dd5cdb047414e548--


From owner-chemistry@ccl.net Mon Sep 21 11:51:00 2009
From: "Iain Moal Iain.Moal . cancer.org.uk" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: AW: Recommendations on an entry level computational chemistry text...
Message-Id: <-40297-090921113957-5660-QhgOWzbkhsGzNuVJOPltqw/a\server.ccl.net>
X-Original-From: "Iain Moal" <Iain.Moal a cancer.org.uk>
Content-class: urn:content-classes:message
Content-Type: multipart/mixed;
	boundary="----_=_NextPart_001_01CA3AC9.564516B0"
Date: Mon, 21 Sep 2009 15:36:30 +0100
MIME-Version: 1.0


Sent to CCL by: "Iain Moal" [Iain.Moal..cancer.org.uk]
This is a multi-part message in MIME format.

------_=_NextPart_001_01CA3AC9.564516B0
Content-Type: text/plain;
	charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

I=20found=20'Molecular=20Modelling=20for=20Beginners',=20by=20Hinchliffe,=20=
to=20be=20a=20good=20introduction=20to=20the=20subject.=20=20It=20is=20pit=
ched=20at=20the=20level=20you=20are=20looking=20for.


-----Original=20Message-----
> From:=20owner-chemistry+iain.moal=3D=3Dcancer.org.uk:_:ccl.net=20on=20behalf=
=20of=20Kevin=20Hauser=2084hauser^^gmail.com
Sent:=20Mon=2021/09/2009=2012:36
To:=20Iain=20Moal
Subject:=20CCL:=20AW:=20Recommendations=20on=20an=20entry=20level=20comput=
ational=20chemistry=20text...
=20
"Molecular=20Modelling"=20by=20Andrew=20Leach.=20It=20can=20be=20read=20by=
=20advanced
undergraduate=20and=20graduate=20students=20alike.

On=20Mon,=20Sep=2021,=202009=20at=204:54=20AM,=20Georg=20Lefkidis=20lefkid=
is%%physik.uni-kl.de=20<
owner-chemistry.:_:.ccl.net>=20wrote:

>
>=20Sent=20to=20CCL=20by:=20"Georg=20Lefkidis"=20[lefkidis*physik.uni-kl.d=
e]
>=20Hi,
>
>=20I=20can=20definitely=20recommend=20Modern=20quantum=20Chemistry=20by=20=
Szabo=20&=20Ostlund.
>
>=20Cheers
>=20George
>
>
>=20-----Urspr=FCngliche=20Nachricht-----
>=20Von:=20owner-chemistry+lefkidis=3D=3Dphysik.uni-kl.de|ccl.net
>=20[mailto:owner-chemistry+lefkidis=20<owner-chemistry%2Blefkidis>=3D=3D
>=20physik.uni-kl.de|ccl.net]=20Im=20Auftrag=20von
>=20Roy=20Jensen=20JensenRH()=20MacEwan.ca
>=20Gesendet:=20Montag,=2021.=20September=202009=2005:56
>=20An:=20Lefkidis,=20Georg
>=20Betreff:=20CCL:=20Recommendations=20on=20an=20entry=20level=20computat=
ional=20chemistry
>=20text...
>
>
>=20Sent=20to=20CCL=20by:=20Roy=20Jensen=20[JensenRH[A]MacEwan.ca]
>=20All
>
>=20We=20are=20developing=20a=20computational=20chemistry=20course=20for=20=
students=20to
>=20take=20in=20their=20second=20year.=20The=20pre-requisite=20to=20this=20=
course=20is
>=20first-year=20chemistry,=20where=20they=20are=20introduced=20to=20quant=
um=20mechanics
>=20in=20a=20qualitative=20sense,=20and=20first=20year=20calculus.
>
>=20I=20have=20a=20computational=20text=20by=20Young=20and=20another=20by=20=
Jensen=20(no
>=20relation)=20on=20my=20shelf.=20A=20quick=20search=20of=20Amazon.com=20=
identifies=20many
>=20other=20introductory=20texts=20(see=20below).=20I=20am=20looking=20for=
=20recommendations
>=20on=20texts=20that=20truly=20start=20teaching=20computational=20chemist=
ry=20from=20the
>=20bare-bones=20basics.
>
>=20The=20Basics=20of=20Theoretical=20and=20Computational=20Chemistry=20by=
=20Rode,=20Hofer,
>=20Kugler
>
>=20Electronic=20Structure=20Modeling:=20Connections=20Between=20Theory=20=
and=20Software
>=20by=20Trindle,=20Shillady
>
>=20Essentials=20of=20Computational=20Chemistry:=20Theories=20and=20Models=
=20by=20Cramer
>
>=20Computational=20Chemistry:=20Introduction=20to=20the=20Theory=20and=20=
Applications
>=20of=20Molecular=20and=20Quantum=20Mechanics=20by=20Lewars
>
>=20Handbook=20of=20Computational=20Quantum=20Chemistry=20by=20Cook
>
>=20Computational=20Organic=20Chemistry=20by=20Bachrach
>
>
>=20Alternatively,=20if=20anyone=20has=20their=20own=20introductory=20mate=
rial,=20I=20am
>=20more=20than=20willing=20to=20give=20credit=20where=20credit=20is=20due=
!
>
>
>=20Thanks,
>=20=20Dr.=20Roy=20Jensen
>=20(=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)--------------------------------------=
---=A4
>=20=20Chemistry,=20Grant=20MacEwan=20College
>=20=20VP=20Professional=20Affairs,=20MacEwan=20Faculty=20Association
>=20=20Room=205-172J,=2010700-104=20Avenue
>=20=20Edmonton,=20AB=20=20=20=20T5J=204S2
>=20=20780.633.3915
>
>
>
>=20-=3Dhis=20is=20automatically=20added=20to=20each=20message=20by=20the=20=
mailing=20script=20=3DJob:
>=20http://www.ccl.net/jobs>
>
>=20-=20This=20is=20automatically=20added=20to=20each=20message=20by=20the=
=20mailing=20script=20->
>
>


--=20
--=20-=20-
HK

-------------------------------------------------------
Kevin=20Eduard=20Hauser

The=20Department=20of=20Chemistry

The=20State=20University=20of=20New=20York
Stony=20Brook,=20New=20York=2011794

(631)=20913.3194
(561)=20635.1848

84hauser.:_:.gmail.com
-------------------------------------------------------


This=20communication=20is=20from=20Cancer=20Research=20UK.=20Our=20website=
=20is=20at=20www.cancerresearchuk.org.=20We=20are=20a=20charity=20register=
ed=20under=20number=201089464=20and=20a=20company=20limited=20by=20guarant=
ee=20registered=20in=20England=20&=20Wales=20under=20number=204325234.=20O=
ur=20registered=20address=20is=2061=20Lincoln's=20Inn=20Fields,=20London=20=
WC2A=203PX.=20Our=20central=20telephone=20number=20is=20020=207242=200200.=

=20
This=20communication=20and=20any=20attachments=20contain=20information=20w=
hich=20is=20confidential=20and=20may=20also=20be=20privileged.=20=20=20It=20=
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If=20you=20are=20not=20the=20intended=20recipient(s)=20please=20note=20tha=
t=20any=20form=20of=20disclosure,=20distribution,=20copying=20or=20use=20o=
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y=20attachments=20is=20strictly=20prohibited=20and=20may=20be=20unlawful.=20=
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e=20notify=20the=20sender=20and=20delete=20the=20email=20and=20destroy=20a=
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=20doing=20so.
------_=_NextPart_001_01CA3AC9.564516B0--


From owner-chemistry@ccl.net Mon Sep 21 12:23:01 2009
From: "Arindam Ganguly arindamganguly**gmail.com" <owner-chemistry_._server.ccl.net>
To: CCL
Subject: CCL: Frequency Calculations at MP2(full)/6-311+G(2df,2pd)
Message-Id: <-40298-090921115437-9538-7f5UexbUjJCdVpAc8aNnWw_._server.ccl.net>
X-Original-From: "Arindam  Ganguly" <arindamganguly#gmail.com>
Date: Mon, 21 Sep 2009 11:54:34 -0400


Sent to CCL by: "Arindam  Ganguly" [arindamganguly++gmail.com]
Dear CCL users,
I am trying to perform a frequency calculation on 14 atom molecule using the 6-311+G(2df,2pd) basis set. When I use the B3LYP method, the calculation finishes with its intended output. However, using the MP2(full) method the calculation keeps crashing asking for more memory. I am working on a 32bit Winxp system.
 This is how my input file looks like 
--------------------------------------------------------------------------------------------------------------------------------------
%mem=500MB
%rwf=c:\scratch\gxx,1970MB,c:\scr1\gxx,1970MB,c:\scr2\gxx,1970MB,c:\scr3\gxx,1970MB,c:\scr4\gxx,1970MB,c:\scr5\gxx,1970MB,c:\scr6\gxx,1970MB,c:\scr7\gxx,1970MB
#p MP2=Full/6-311+G(2df,2pd) scf=direct  opt=z-matrix freq=(restart,raman)


Any suggestions would be really helpful. Thank you all in advance.

Sincerely,
arindam


From owner-chemistry@ccl.net Mon Sep 21 13:00:02 2009
From: "Anatoli Korkin a_korkin%x%yahoo.com" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL: Web Tutorials for High and Middle School Students
Message-Id: <-40299-090921120042-12512-H05SZDKejGYUZNBMzIEFSA^^^server.ccl.net>
X-Original-From: Anatoli Korkin <a_korkin a yahoo.com>
Content-Type: text/plain; charset=us-ascii
Date: Mon, 21 Sep 2009 09:00:28 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: Anatoli Korkin [a_korkin]*[yahoo.com]
Dear CCLers,

I will appreciate if you could point on web based tutorials in atomic scale science (physics, chemistry, biology) and related areas such as nanotechnology, which are made for high and middle school students. 

I have started to collect some on this web page:

http://asdn.net/asdn/links/nanokids.shtml

Unfortunately, google search with the relevant key words are dominated by irrelevant web pages promoted with help of "smart algorithms" and "cross farm" links.

Thank you for your collaboration,
Anatoli  Korkin
korkin-/at/-nanoandgiga-/dot/-com


From owner-chemistry@ccl.net Mon Sep 21 13:35:01 2009
From: "Olexandr Isayev olexandr.isayev{}case.edu" <owner-chemistry-.-server.ccl.net>
To: CCL
Subject: CCL: Extended deadline & student awards: 18th Conference on Current Trends in Computational Chemistry (October 30-31, 2009)
Message-Id: <-40300-090921115600-10238-XWXgvD4UZrdoGA5ohIEz0g-.-server.ccl.net>
X-Original-From: Olexandr Isayev <olexandr.isayev{:}case.edu>
Content-Type: multipart/alternative; boundary=001636e0a7b4bd573404741883d0
Date: Mon, 21 Sep 2009 10:55:25 -0500
MIME-Version: 1.0


Sent to CCL by: Olexandr Isayev [olexandr.isayev-*-case.edu]
--001636e0a7b4bd573404741883d0
Content-Type: text/plain; charset=ISO-8859-1

**Sincere apologies for the cross posting**

Dear colleagues,

The NEW extended deadline is October 2, 2009, for both registration and
poster abstract submission, for the
18th Conference on Current Trends in Computational Chemistry (18th CCTCC).
As usual the conference will
be held at the Hilton Jackson Hotel, Jackson, Mississippi on October 30-31,
2009.

We would greatly appreciate attendance of your students as well. There will
be three monetary awards
(courtesy of Parallel Quantum Solutions) to the best student poster
presentations.

List of invited speakers:
Victor Batista, *Yale University*
Matthias Bickelhaupt, *der Vrije University, Holland*
Sylvio Canuto, *University of Sao Paulo, Brasil*
Cary Chabalowski, *US Army*
Miguel Fuentes-Cabrera, *Oak Ridge National Laboratory*
Anna Krylov, *University of Southern California*
Zdzislaw Latajka, *University of Wroclaw, Poland*
William Miller, *University of California, Berkeley*
Gabor Naray-Szabo, *Eotvos Lorand University, Hungary*
John Perdew, *Tulane University*
Oleg Shishkin, *Ukrainian Academy of Sciences*
Donald Thompson, *University of Missouri-Columbia*
Alex Tropscha, *University of North Carolina, Chapel Hill*


All details about registration, abstracts and housing
may be found on our WWW site at http://cctcc.icnanotox.org

Questions? Email us: cctcc+*+icnanotox.org


On behalf of the Organizing Committee,

Olexandr Isayev, Ph. D.
Department of Chemistry,
Case Western Reserve University

--001636e0a7b4bd573404741883d0
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div><div><font face=3D"Arial" size=3D"2">**Sincere apologies for the cross=
 posting**<br><br>Dear colleagues, <br><br>The NEW extended deadline is Oct=
ober 2, 2009, for both registration and poster abstract submission, for the=
 <br>



18th Conference on Current Trends in Computational Chemistry (18th CCTCC). =
As usual the conference will <br>be held at the Hilton Jackson Hotel, Jacks=
on, Mississippi on October 30-31, 2009.<br>
<br> </font><font face=3D"Arial" size=3D"2"><font face=3D"Arial" size=3D"2"=
>We would greatly appreciate attendance of your students as well. There wil=
l be three monetary
                            </font></font><font face=3D"Arial" size=3D"2"><=
font face=3D"Arial" size=3D"2">awards</font></font><br><font face=3D"Arial"=
 size=3D"2"><font face=3D"Arial" size=3D"2">(courtesy of=A0</font></font>Pa=
rallel Quantum Solutions<font face=3D"Arial" size=3D"2"><font face=3D"Arial=
" size=3D"2">) to the best student poster presentations. </font></font><br>




<font face=3D"Arial" size=3D"2"><br></font>List of invited speakers:<br><fo=
nt face=3D"Arial" size=3D"2">Victor Batista, <i>Yale University</i><br>


Matthias Bickelhaupt, <i>der Vrije University, Holland</i><br>
Sylvio Canuto, <i>University of Sao Paulo, Brasil</i><br>
Cary Chabalowski, <i>US Army</i><br>
Miguel Fuentes-Cabrera, <i>Oak Ridge National Laboratory</i><br>
Anna Krylov, <i>University of Southern California</i><br>
Zdzislaw Latajka, <i>University of Wroclaw, Poland</i><br>
William Miller, <i>University of California, Berkeley</i><br>
Gabor Naray-Szabo, <i>Eotvos Lorand University, Hungary</i><br>
John Perdew, <i>Tulane University</i><br>
Oleg Shishkin, <i>Ukrainian Academy of Sciences</i><br>
Donald Thompson, <i>University of Missouri-Columbia</i><br>
Alex Tropscha, <i>University of North Carolina, Chapel Hill</i></font><br><=
br><br>All details about registration, abstracts and housing<br>may be foun=
d on our WWW site at <a href=3D"http://cctcc.icnanotox.org/" target=3D"_bla=
nk">http://cctcc.icnanotox.org</a> <br>





<br>Questions? Email us:  <font face=3D"Arial" size=3D"2">cctcc+*+</font><a h=
ref=3D"http://icnanotox.org/" target=3D"_blank">icnanotox.org</a><br><br><b=
r>On behalf of the Organizing Committee,<br><font color=3D"#888888"><font c=
olor=3D"#888888"><font color=3D"#888888"><br>



Olexandr Isayev, Ph. D.<br>
Department of Chemistry,<br>
Case Western Reserve University</font>
</font></font></div>
</div>

--001636e0a7b4bd573404741883d0--


From owner-chemistry@ccl.net Mon Sep 21 14:09:01 2009
From: "rocky walden rocky.walden19/a\gmail.com" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL: Needed list of free tools
Message-Id: <-40301-090921121155-19236-1mQ8f5oIc1MwnUwh+a3Igg:server.ccl.net>
X-Original-From: rocky walden <rocky.walden19(0)gmail.com>
Content-Type: multipart/alternative; boundary=0016e6476ac8df2636047418bc64
Date: Mon, 21 Sep 2009 21:41:43 +0530
MIME-Version: 1.0


Sent to CCL by: rocky walden [rocky.walden19\a/gmail.com]
--0016e6476ac8df2636047418bc64
Content-Type: text/plain; charset=ISO-8859-1

Hi,

I am a Research chemist working in FMC Lithium i am interested in studying
the molecular dynamics stimulations for the molecules like
ButylLithium,Hexyl Lithium,Lithium amide in different solvents namely
(THF,Hexane ETHER,Cyclohexane).
Any one can suggest me some free tools that are used to study them i prefer
majority of them on Windows if not Linux.

Your help is appreciated.

Thanks
Rocky

--0016e6476ac8df2636047418bc64
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Hi,<br>=A0<br>I am a Research chemist working in FMC Lithium i am intereste=
d in studying the molecular dynamics stimulations for the molecules like Bu=
tylLithium,Hexyl Lithium,Lithium amide in different solvents namely (THF,He=
xane ETHER,Cyclohexane).<br>
Any one can suggest me some free tools that are used to study them i prefer=
 majority of them on Windows if not Linux.<br><br>Your help is appreciated.=
<br><br>Thanks<br>Rocky<br>

--0016e6476ac8df2636047418bc64--


From owner-chemistry@ccl.net Mon Sep 21 14:45:01 2009
From: "Roy Jensen JensenRH%x%MacEwan.ca" <owner-chemistry- -server.ccl.net>
To: CCL
Subject: CCL: Recommendations on an entry level computational chemistry text...
Message-Id: <-40302-090921133545-6167-EQkz2wadQgHxO+61RoyFmA- -server.ccl.net>
X-Original-From: Roy Jensen <JensenRH],[MacEwan.ca>
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain; charset=ISO-8859-1
Date: Mon, 21 Sep 2009 11:35:13 -0600
MIME-Version: 1.0


Sent to CCL by: Roy Jensen [JensenRH(!)MacEwan.ca]
Richard

Up until a month ago, I was in 100 % agreement with you.=20

MacEwan is in the shadow of the University of Alberta, and we are
following their first and second year curriculum to allow for seamless
transfer. The UofA moved their computational chemistry course to
second year for a number of reasons.=20

Several observations have caused me to change my opinion:
=95 students either love or hate physical chemistry because of the
mathematical component. A computational chemistry course removes the
actual calculation (students still learn the mathematics, but don't do
the calculation).
=95 the vast majority of published articles includes some computational
calculations...and the vast majority of it is GARBAGE. (Personally, I
love calculations on organic entities being done in vacuo.) Many will
never take senior physical chemistry. An early course in computational
chemistry will focus on understanding what is required to [hopefully]
obtain reasonable results.
=95 An early course in computational chemistry will allow for students
to be required to use that knowledge in future courses: kinetics,
thermodynamics, organic, inorganic, etc. I am currently developing
300+ level courses where students do the experiment, but also compare
their results to their own computational results: keto-enol
equilibrium constants, acid dissociation constants, kinetic transition
states, electronic states, etc.

This is going to be a good discussion. I look forward to hearing other
peoples perspective.

 Dr. Roy Jensen
(=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)-----------------------------------------=
=A4
 Chemistry, Grant MacEwan College
 VP Professional Affairs, MacEwan Faculty Association
 Room 5-172J, 10700-104 Avenue
 Edmonton, AB    T5J 4S2
 780.633.3915



On Mon, 21 Sep 2009 12:44:41 +0000, you wrote:

>
>Dear Dr. Jensen,
>
>Comp. chem. before p. chem?  I think that's a mistake.  A computational =
chemist, is, if he or she is a real chemist, is a physical chemist first,=
 and a computational (or theoretical) chemist second.
>
>One needs a good foundation in thermo, stat mech etc. before you get =
into the modeling aspects.
>
>Anyone can do a calculation and get 12 for an answer (witness pharma =
"modeling groups", where the "computational chemists" were trained in =
organic or computer science, even, for example (if you don't believe =
this, try looking at job ads, as I am (to me, a computational chemist =
CANNOT have a Ph.D. in biochemistry)), but in my opinion, only a person =
trained correctly can tell you if that 12 is meaningful (witness the =
almost blind reliance in pharma on docking and scoring...) =20
>
>I didn't mean to rant, I just have strong opinions on this stuff.  I'm =
tired of not being able to get a job in my field of training, and I can't=
 jump out of it, yet others not trained can jump into it. =20
>
>Richard
>
>> From: owner-chemistry[]ccl.net
>> To: rwoodphd[]msn.com
>> Subject: CCL: Recommendations on an entry level computational =
chemistry text...
>> Date: Sun, 20 Sep 2009 21:55:40 -0600
>>=20
>>=20
>> Sent to CCL by: Roy Jensen [JensenRH[A]MacEwan.ca]
>> All
>>=20
>> We are developing a computational chemistry course for students to
>> take in their second year. The pre-requisite to this course is
>> first-year chemistry, where they are introduced to quantum mechanics
>> in a qualitative sense, and first year calculus.
>>=20
>> I have a computational text by Young and another by Jensen (no
>> relation) on my shelf. A quick search of Amazon.com identifies many
>> other introductory texts (see below). I am looking for recommendations
>> on texts that truly start teaching computational chemistry from the
>> bare-bones basics.
>>=20
>> The Basics of Theoretical and Computational Chemistry by Rode, Hofer,
>> Kugler
>>=20
>> Electronic Structure Modeling: Connections Between Theory and Software
>> by Trindle, Shillady
>>=20
>> Essentials of Computational Chemistry: Theories and Models by Cramer=20
>>=20
>> Computational Chemistry: Introduction to the Theory and Applications
>> of Molecular and Quantum Mechanics by Lewars
>>=20
>> Handbook of Computational Quantum Chemistry by Cook
>>=20
>> Computational Organic Chemistry by Bachrach=20
>>=20
>>=20
>> Alternatively, if anyone has their own introductory material, I am
>> more than willing to give credit where credit is due!
>>=20
>>=20
>> Thanks,
>>  Dr. Roy Jensen
>> =
(=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)-----------------------------------------=
=A4
>>  Chemistry, Grant MacEwan College
>>  VP Professional Affairs, MacEwan Faculty Association
>>  Room 5-172J, 10700-104 Avenue
>>  Edmonton, AB    T5J 4S2
>>  780.633.3915
>>=20
>>=20
>>=20
>> -=3Dis is automatically added to each message by the mailing script =3D
>> To recover the email address of the author of the message, please =
change>>=20>>=20>>=20
>> Subscribe/Unsubscribe:=20>>=20>>=20
>> Job: http://www.ccl.net/jobs=20
>> Conferences: =
http://server.ccl.net/chemistry/announcements/conferences/
>>=20>>=20>>=20>>=20
>>=20
>
>_________________________________________________________________
>Your E-mail and More On-the-Go. Get Windows Live Hotmail Free.
>http://clk.atdmt.com/GBL/go/171222985/direct/01/


From owner-chemistry@ccl.net Mon Sep 21 15:21:01 2009
From: "Carlos Simmerling carlos.simmerling]|[stonybrook.edu" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: ACS COMP Division Outstanding Junior Faculty Award- Oct 19 deadline
Message-Id: <-40303-090921134046-10297-MbbGbW8e9BaNntTj+iWctA,+,server.ccl.net>
X-Original-From: "Carlos  Simmerling" <carlos.simmerling:+:stonybrook.edu>
Date: Mon, 21 Sep 2009 13:40:42 -0400


Sent to CCL by: "Carlos  Simmerling" [carlos.simmerling() stonybrook.edu]
The ACS COMP Outstanding Junior Faculty Award program provides $1,000 to each of four outstanding tenure-track junior faculty members to present their work in COMP symposia at ACS National Meetings.  The Awards are designed to assist new faculty members in gaining visibility within the COMP community.  Award certificates and $1,000 prizes will be presented at the COMP Poster session.  While special consideration will be given to Assistant Professors presenting work in the area of algorithm and methods development, applications for Outstanding Junior Faculty Awards are invited from all current tenure-track junior faculty who are members of ACS and the ACS Division of Computers in Chemistry.  Postdoctoral researchers in transition to faculty appointments may also be considered.  Selection criteria will include the novelty and importance of the work to be presented, as well as the level of Departmental support as indicated by a letter of support by the Chair or Chair designee.  

To apply for an award for the ACS National Meeting in San Francisco, CA, March 21-25, 2009, an extended abstract of the work (no more than 2 pages), a CV and the letter of departmental support should be sent as pdf or text files to carlos.simmerling|a|gmail.com

IMPORTANT: APPLICATION MATERIALS MUST BE RECEIVED BY 5PM EASTERN TIME ON OCTOBER 19, 2009. 

Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by October 20, 2008, please contact the organizer immediately by telephone (see below).

In addition, you must submit your normal abstract to the "Outstanding Junior Faculty Award" symposium on the OASYS system (the COMP PACS deadline is October 19, 2009). Note that this is an abstract for the poster presentation. We also suggest that HP award applicants submit a separate abstract to OASYS for an oral presentation, in addition to their poster abstract in the HP award section (note that acceptance into the oral sessions is not guaranteed).

More information on awards offered by the ACS COMP division can be found on the web site at http://www.acscomp.org/Awards/index.html


Carlos Simmerling
Professor, Department of Chemistry
Stony Brook University
Stony Brook, NY 11794-3400
631-384-9248
carlos.simmerling|a|gmail.com


From owner-chemistry@ccl.net Mon Sep 21 15:58:01 2009
From: "Carlos Simmerling carlos.simmerling*stonybrook.edu" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL: ACS COMP Division Graduate Student Awards- Oct 19 deadline
Message-Id: <-40304-090921135426-24741-adt7VlczUyYyJAHbkK4vKw---server.ccl.net>
X-Original-From: "Carlos  Simmerling" <carlos.simmerling(~)stonybrook.edu>
Date: Mon, 21 Sep 2009 13:54:22 -0400


Sent to CCL by: "Carlos  Simmerling" [carlos.simmerling() stonybrook.edu]
Note that there are TWO DIFFERENT graduate student awards described below, one with a financial stipend (CCG award), the other awarding supercomputer time (supercomputing award).

Details are below.

CCG
Five $1,150 CCG Excellence Student Travel Award Stipends Available for the Spring 2009 San Francisco ACS National Meeting

The CCG Excellence Awards have been created to stimulate graduate student participation in ACS COMP Division activities (symposia and poster sessions) at ACS National Meetings. Those eligible for a CCG Excellence Award are graduate students in good standing who present work within the COMP program, either in oral or poster format. Winners receive $1,150, as well as a copy of CCG's MOE (Molecular Operating Environment) software with a one-year license. They are also honored during a ceremony at the COMP Division Poster Session.

The awardees are chosen on the basis of the quality and significance of the research to be presented, as well as the strength of the supporting letter and other materials. All graduate students of the Americas (North, South or Central) are encouraged to submit applications. Awards will be given only to those individuals making presentations, not co-authors.

To apply for an award for the ACS National Meeting in San Francisco, CA, March 21-25, 2009, an extended abstract of the work (no more than 2 pages), a two page CV along with a letter of support from the research advisor, and a personal statement (no more than 1 page) should be sent as pdf or text files (no other formats accepted) to carlos.simmerling-$-gmail.com. There is a limit of one application per research lab (PI).

IMPORTANT: APPLICATION MATERIALS MUST BE RECEIVED BY 5PM EASTERN TIME ON OCTOBER 19, 2009. 

Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by October 20, 2009, please contact the organizer immediately by telephone (see below).

In addition, you must submit your normal poster abstract to the "Chemical Computing Group Excellence Award" symposium on the ACS PACS system (the COMP deadline is October 19, 2009).

More information on awards offered by the ACS COMP division can be found on the web site at http://www.acscomp.org/Awards/index.html

Carlos Simmerling
Chair, ACS COMP Division Awards Committee

Professor, Department of Chemistry
Stony Brook University
Stony Brook, NY 11794-3400
631-384-9248
carlos.simmerling-$-gmail.com

-----------------------------------------

Supercomputing award

Two Graduate Student Awards in Supercomputing to be awarded at the Spring 2009 San Francisco ACS National Meeting

The ACS Graduate Student Award in Supercomputing has been created to provide supercomputer resources to outstanding students in the early stages of their graduate career, particularly for projects that need high performance computing resources for their chemistry-related project. Those eligible for the award are graduate students in good standing who are carrying out research in the broadly defined area of computational chemistry. Winners (or their adviser, if necessary) will be the Principal Investigator of a new account on the kraken supercomputer at the National Institute of Computational Sciences (NICS). They will also be honored during a ceremony at the COMP Division poster session. Applicants are encouraged to present work within the COMP program at the meeting, either in oral or poster format.

The awardees are chosen on the basis of the significance of the project, potential impact of additional supercomputer resources, as well as the strength of the supporting letter and other materials. 

Application requirements for the ACS National Meeting in San Francisco include an extended abstract of the work (no more than 1 page), a two page CV, a brief letter of support from the research advisor, and a 1 page computational plan indicating: computational resources already available for the project, the types of calculations to be performed, availability of software, justification of number and length of runs, and an estimate of the total time needed (up to 200,000 CPU hours maximum). For information about kraken, see http://www.nics.tennessee.edu/computing-resources/kraken. There is a limit of one application per research lab (PI).

IMPORTANT: APPLICATION MATERIALS MUST BE RECEIVED BY 5PM EASTERN TIME ON OCTOBER 19, 2009. These should be sent as pdf or text files (no other formats accepted) to carlos.simmerling-$-gmail.com.

Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by October 20, 2009, please contact the organizer immediately by telephone (see below).

In addition, you must submit your normal poster abstract to the "poster session" symposium on the ACS PACS system (the COMP deadline is October 19, 2009). 

More information on awards offered by the ACS COMP division can be found on the web site at http://www.acscomp.org/Awards/index.html

Carlos Simmerling
Chair, ACS COMP Division Awards Committee

Professor, Department of Chemistry
Stony Brook University
Stony Brook, NY 11794-3400
631-384-9248
carlos.simmerling-$-gmail.com


From owner-chemistry@ccl.net Mon Sep 21 16:28:01 2009
From: "Close, David M. CLOSED,mail.etsu.edu" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL: Frequency Calculations at MP2(full)/6-311+G(2df,2pd)
Message-Id: <-40305-090921142559-16888-dG/zEF27l8Bvuiyl+oa6vQ!^!server.ccl.net>
X-Original-From: "Close, David M." <CLOSED]|[mail.etsu.edu>
Content-class: urn:content-classes:message
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain;
	charset="us-ascii"
Date: Mon, 21 Sep 2009 13:03:28 -0400
MIME-Version: 1.0


Sent to CCL by: "Close, David M." [CLOSED]![mail.etsu.edu]
Arindam:
  You have done all that is possible with a 32 bit machine.  But did you
look at the size of the scratch files you have set aside for the rwf's?
Are there actually 8 files that are completely full?  If so then you
have reached the limit of a 32 bit machine.  2^^32 is 16 gbytes.  That's
all the addresses a 32 bit machine can write.  If you have indeed
exceeded this limit there is not much you can with the code you are
using.
  Regards, Dave Close.
 =20

-----Original Message-----
> From: owner-chemistry+closed=3D=3Detsu.edu_+_ccl.net
[mailto:owner-chemistry+closed=3D=3Detsu.edu_+_ccl.net] On Behalf Of =
Arindam
Ganguly arindamganguly**gmail.com
Sent: Monday, September 21, 2009 11:55 AM
To: Close, David M.
Subject: CCL: Frequency Calculations at MP2(full)/6-311+G(2df,2pd)


Sent to CCL by: "Arindam  Ganguly" [arindamganguly++gmail.com]
Dear CCL users,
I am trying to perform a frequency calculation on 14 atom molecule using
the 6-311+G(2df,2pd) basis set. When I use the B3LYP method, the
calculation finishes with its intended output. However, using the
MP2(full) method the calculation keeps crashing asking for more memory.
I am working on a 32bit Winxp system.
 This is how my input file looks like=20
------------------------------------------------------------------------
--------------------------------------------------------------
%mem=3D500MB
%rwf=3Dc:\scratch\gxx,1970MB,c:\scr1\gxx,1970MB,c:\scr2\gxx,1970MB,c:\scr=
3
\gxx,1970MB,c:\scr4\gxx,1970MB,c:\scr5\gxx,1970MB,c:\scr6\gxx,1970MB,c:\
scr7\gxx,1970MB
#p MP2=3DFull/6-311+G(2df,2pd) scf=3Ddirect  opt=3Dz-matrix
freq=3D(restart,raman)


Any suggestions would be really helpful. Thank you all in advance.

Sincerely,
arindam



-=3D This is automatically added to each message by the mailing script =
=3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Mon Sep 21 17:03:01 2009
From: "Kalju Kahn kalju,,chem.ucsb.edu" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL: Recommendations on an entry level computational chemistry text...
Message-Id: <-40306-090921142217-14021-zhVDxiQdsVfV4ii5VEe1zA###server.ccl.net>
X-Original-From: "Kalju Kahn" <kalju]![chem.ucsb.edu>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;charset=iso-8859-1
Date: Mon, 21 Sep 2009 11:22:01 -0700
MIME-Version: 1.0


Sent to CCL by: "Kalju Kahn" [kalju]*[chem.ucsb.edu]
Roy,

I teach an undergrad comp chem class and thought of sharing what we do. 
Our course is rather broad (and thus somewhat shallow), covering both
molecular mechanics and quantum mechanics (as well as QM/MM at the end). 
Focus is on a few key concepts such as
 * potential energy surfaces, geometry minimization, second derivatives
 * nature of force fields,
 * Monte Carlo, connection to conformations and average properties
 * quantum mechanics of a few simple systems
   - working out math of solving the H atom and harmonic oscillator exactly,
   - He atom variationally (effect of explicit r12)
 * structure of basis sets, GTO representation of STO
 * what SCF provides and lacks
 * how perturbation theory allows to treat electron correlation,
   - importance of diffuse and "polarization" functions here
 * how to visualize and analyze MO's
   - in relation to CIS excited state calculations
 * overview of solvent effects (SCRF, QM/MM).

See http://www.chem.ucsb.edu/~kalju/chem126/ and feel free to use our
tutorials and problems.  I will not change anything there for another
year.

I ask students to browse and pick between Jensen's "Introduction to
Computational Chemistry", and Cramer's "Essentials of Computational
Chemistry: Theories and Models"; this worked out nicely the last time.  I
did not get a sense that one was much preferred over the other.


I also wanted to comment on some of the ideas you had, or that people on
the list suggested regarding textbooks.  Not to start the flaming war, but
I felt that some nice books do not fit well into *computational chemistry*
or would be a difficult read for second year students.

1) "Molecular Modelling" by Andrew Leach.  I use this as an optional
(additional) textbook in our course.  Great coverage, was so useful when I
was a postdoc!  But for an undergrad class, I do not see it having a
strong advantage over Jensen's or Cramer's textbooks.

2) "Basics of Theoretical and Computational Chemistry" is a refreshingly
different (and quite opinionated) view of intro comp chem.  Some students
are likely to enjoy it, assuming they have a solid foundation in matrix
algebra.  Our students would not have that so early.

3)  McQuarrie's "Quantum Chemistry" is a classic that would do well in
quantum mechanics course ... both undergrad and grad level.  However, it
is sparse about practical computational methods, and probably a difficult
read at second year.

4) "Modern quantum Chemistry" is great intro to *quantum mechanics* but
the presentation style is not like of a modern textbook (reprint of 1982
book).  Also, it will not do if you want to teach basic methods of
*computational chemistry*, such as minimization, vibrational analysis,
solvent effects ... No force fields.

5) "Computational Organic Chemistry" by Bachrach.  What level of OChem
prep do your students have by the time they take this class?  If they are
studying pericyclic reactions in Ochem a the same time, it may be a good
book (think of a synergistic, narrower scope class).  But it assumes that
students have a good handle on organic structure and reactivity.  I'd use
it if I were to teach a grad course for organic chemistry division here.

My bottom line suggestion is to start out with one of the books that were
designed as undergraduate computational chemistry textbooks, and
find/develop supplementary materials in the area that you want to go
deeper in.

Also, consider letting students do some of the calculations with the code
they write.  With user friendly programming languages (Python for our
students) and powerful algebra packages (Mathematica in our case), it is
not too hard (and quite inspirational to students) to illustrate how the
strange symbols in the textbook (like this upside-down triangle) lead to
good predictions of the spectrum of the hydrogen atom, or to a minimum
energy structure of a carbon monoxide in the Morse potential.

Best wishes,

Kalju

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Kalju Kahn
Department of Chemistry and Biochemistry
UC Santa Barbara, CA 93106


From owner-chemistry@ccl.net Mon Sep 21 17:43:00 2009
From: "Kalju Kahn kalju-,-chem.ucsb.edu" <owner-chemistry%x%server.ccl.net>
To: CCL
Subject: CCL: Frequency Calculations at MP2(full)/6-311+G(2df,2pd)
Message-Id: <-40307-090921150128-16030-zjW5eGd/7SBBmEIsJtBDqQ%x%server.ccl.net>
X-Original-From: "Kalju Kahn" <kalju(~)chem.ucsb.edu>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;charset=iso-8859-1
Date: Mon, 21 Sep 2009 12:01:14 -0700
MIME-Version: 1.0


Sent to CCL by: "Kalju Kahn" [kalju||chem.ucsb.edu]
Aridnam,

Couple of points:

1) MP2 analytic frequencies are memory hungry.  Give it more memory ...
500 MB may not be enough.  You should be able to allocate 1800MB, assuming
you have at least 2 GB of ram.

2) Why are you doing (Full)?  Your basis set is not supporting core
correlation, so the calculation may not be meaningful.  The core
correlation changes IR frequencies by several cm-1, but the MP2 error (and
the error due to using a small basis), is much larger in the absolute
sense.  I'd suggest do frozen core; with fewer electrons it may fit into
the memory.

Kalju

>
> Sent to CCL by: "Arindam  Ganguly" [arindamganguly++gmail.com]
> Dear CCL users,
> I am trying to perform a frequency calculation on 14 atom molecule using
> the 6-311+G(2df,2pd) basis set. When I use the B3LYP method, the
> calculation finishes with its intended output. However, using the
> MP2(full) method the calculation keeps crashing asking for more memory. I
> am working on a 32bit Winxp system.
>  This is how my input file looks like
> --------------------------------------------------------------------------------------------------------------------------------------
> %mem=500MB
> %rwf=c:\scratch\gxx,1970MB,c:\scr1\gxx,1970MB,c:\scr2\gxx,1970MB,c:\scr3\gxx,1970MB,c:\scr4\gxx,1970MB,c:\scr5\gxx,1970MB,c:\scr6\gxx,1970MB,c:\scr7\gxx,1970MB
> #p MP2=Full/6-311+G(2df,2pd) scf=direct  opt=z-matrix freq=(restart,raman)
>
>
> Any suggestions would be really helpful. Thank you all in advance.
>
> Sincerely,
> arindam>
>
>


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Kalju Kahn
Department of Chemistry and Biochemistry
UC Santa Barbara, CA 93106


From owner-chemistry@ccl.net Mon Sep 21 18:14:00 2009
From: "ps]_[ned.sims.nrc.ca" <owner-chemistry/./server.ccl.net>
To: CCL
Subject: CCL: Recommendations on an entry level computational chemistry text...
Message-Id: <-40308-090921081042-27787-Y1mcJdjh87nID/ukXR2+og/./server.ccl.net>
X-Original-From: ps=ned.sims.nrc.ca
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;charset=iso-8859-1
Date: Mon, 21 Sep 2009 07:33:45 -0400 (EDT)
MIME-Version: 1.0


Sent to CCL by: ps*_*ned.sims.nrc.ca


> Sent to CCL by: Roy Jensen [JensenRH[A]MacEwan.ca]
> I am looking for recommendations on texts that truly start teaching
> computational chemistry from the bare-bones basics.

[...]

> Handbook of Computational Quantum Chemistry by Cook

If your goal is to teach your students how quantum-chemistry tools work,
and to give them a flavour of how to develop their own tools, Cook would
be my favorite for a an introductory course.

On the other hand, if your goal is to teach the students how to
<i>apply</i> quantum chemistry (and more broadly computational chemistry)
tools to chemical problems, it would be an entirely wrong book to use.

Serguei


From owner-chemistry@ccl.net Mon Sep 21 18:50:00 2009
From: "Kalju Kahn kalju[-]chem.ucsb.edu" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: Recommendations on an entry level computational chemistry text...
Message-Id: <-40309-090921164418-7619-jT+zEsHP98YYYvZUGGhmRw++server.ccl.net>
X-Original-From: "Kalju Kahn" <kalju=chem.ucsb.edu>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;charset=iso-8859-1
Date: Mon, 21 Sep 2009 13:43:59 -0700
MIME-Version: 1.0


Sent to CCL by: "Kalju Kahn" [kalju-#-chem.ucsb.edu]
Richard, Roy:

I am another PhD in Biochemistry pitching into the discussion :)

>> Comp. chem. before p. chem?  I think that's a mistake.  A computational
>> chemist, is, if he or she is a real chemist, is a physical chemist first,
>> and a computational (or theoretical) chemist second.

Not necessarily.  Look how McQuarrie's "Physical chemistry: a molecular
approach" is built up.  One could take Chapters 1-13 and build about two
thirds of the comp chem course around these.  Comp Chem will expose
students in an accessible way to concepts that permeate the rest of the
chemistry.  For example, once you know how to solve the Schrodinger
equation, you have the energy levels, which leads both to spectroscopy and
partition functions ...   And once you have charge distributions, you can
think realistically about molecular interactions... and maybe even see why
12 from a simple point charge model is not a correct answer for binding of
this cationic amine to the acetycholine binding protein via cation-Pi
interactions.

As an undergrad, I took quantum/computational chemistry along with Ochem
way before stat mech in my second year.  With a creative choice of
problems and practical calculations (energy levels of benzene vs
naphtalene, without computers!), our instructors made it much more
interesting than thermo that was taught subsequently in a traditional way.

Best luck,

Kalju





>>
>>One needs a good foundation in thermo, stat mech etc. before you get into
>> the modeling aspects.
>>
>>Anyone can do a calculation and get 12 for an answer (witness pharma
>> "modeling groups", where the "computational chemists" were trained in
>> organic or computer science, even, for example (if you don't believe
>> this, try looking at job ads, as I am (to me, a computational chemist
>> CANNOT have a Ph.D. in biochemistry)), but in my opinion, only a person
>> trained correctly can tell you if that 12 is meaningful (witness the
>> almost blind reliance in pharma on docking and scoring...)
>>
>>I didn't mean to rant, I just have strong opinions on this stuff.  I'm
>> tired of not being able to get a job in my field of training, and I can't
>> jump out of it, yet others not trained can jump into it.
>>
>>Richard
>>
>>> From: owner-chemistry|a|ccl.net
>>> To: rwoodphd|a|msn.com
>>> Subject: CCL: Recommendations on an entry level computational chemistry
>>> text...
>>> Date: Sun, 20 Sep 2009 21:55:40 -0600
>>>
>>>
>>> Sent to CCL by: Roy Jensen [JensenRH[A]MacEwan.ca]
>>> All
>>>
>>> We are developing a computational chemistry course for students to
>>> take in their second year. The pre-requisite to this course is
>>> first-year chemistry, where they are introduced to quantum mechanics
>>> in a qualitative sense, and first year calculus.
>>>
>>> I have a computational text by Young and another by Jensen (no
>>> relation) on my shelf. A quick search of Amazon.com identifies many
>>> other introductory texts (see below). I am looking for recommendations
>>> on texts that truly start teaching computational chemistry from the
>>> bare-bones basics.
>>>
>>> The Basics of Theoretical and Computational Chemistry by Rode, Hofer,
>>> Kugler
>>>
>>> Electronic Structure Modeling: Connections Between Theory and Software
>>> by Trindle, Shillady
>>>
>>> Essentials of Computational Chemistry: Theories and Models by Cramer
>>>
>>> Computational Chemistry: Introduction to the Theory and Applications
>>> of Molecular and Quantum Mechanics by Lewars
>>>
>>> Handbook of Computational Quantum Chemistry by Cook
>>>
>>> Computational Organic Chemistry by Bachrach
>>>
>>>
>>> Alternatively, if anyone has their own introductory material, I am
>>> more than willing to give credit where credit is due!
>>>
>>>
>>> Thanks,
>>>  Dr. Roy Jensen
>>> (==========)-----------------------------------------€
>>>  Chemistry, Grant MacEwan College
>>>  VP Professional Affairs, MacEwan Faculty Association
>>>  Room 5-172J, 10700-104 Avenue
>>>  Edmonton, AB    T5J 4S2
>>>  780.633.3915
>>>
>>>
>>>
>>> -=is is automatically added to each message by the mailing script =
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>>> change>>> >> >> >>
>>>
>>
>>_________________________________________________________________
>>Your E-mail and More On-the-Go. Get Windows Live Hotmail Free.
>>http://clk.atdmt.com/GBL/go/171222985/direct/01/>
>
>


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Kalju Kahn
Department of Chemistry and Biochemistry
UC Santa Barbara, CA 93106


From owner-chemistry@ccl.net Mon Sep 21 19:23:00 2009
From: "Rachelle J Bienstock rachelleb1.:.gmail.com" <owner-chemistry],[server.ccl.net>
To: CCL
Subject: CCL: Fragment Based Drug Design Symposium Abstract Submission Invitation
Message-Id: <-40310-090921143551-24435-KaY3O9JjCUb0BClTSpjHFw],[server.ccl.net>
X-Original-From: "Rachelle J Bienstock" <rachelleb1/./gmail.com>
Date: Mon, 21 Sep 2009 14:35:46 -0400


Sent to CCL by: "Rachelle J Bienstock" [rachelleb1]_[gmail.com]
CINF sponsored Fragment Based Drug Design Symposium at the
the Spring ACS National Meeting- "Fragment Based Drug Design: Novel Approaches and Success Stories" March 21-25, 2010, San Francisco

Please consider submitting an abstract for this symposium. This promises
to be an interesting and informative symposium.

If you are planning to submit an abstract for the 239th National Meeting of ACS (March 21-25, 2010), the deadline for submission is October 19, 2009. You should also be aware that the OASYS submission interface has now been replaced by a new system called PACS. You can access this system on the ACS meetings page at:
http://portal.acs.org:80/portal/acs/corg/content?_nfpb=true&_pageLabel=PP_TRANSITIONMAIN&node_id=2060&use_sec=false&sec_url_var=region1&__uuid=a5afd709-564e-4f90-a1d9-e919c61238ec


From owner-chemistry@ccl.net Mon Sep 21 19:58:00 2009
From: "Yun Wang wangyun22{=}yahoo.com" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: surface area calculator
Message-Id: <-40311-090921031106-6183-vDRx32rTofxfz+xZIS8+lQ-$-server.ccl.net>
X-Original-From: Yun Wang <wangyun22-*-yahoo.com>
Content-Type: multipart/alternative; boundary="0-532814760-1253513450=:52705"
Date: Sun, 20 Sep 2009 23:10:50 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: Yun Wang [wangyun22-#-yahoo.com]

--0-532814760-1253513450=:52705
Content-Type: text/plain; charset=utf-8
Content-Transfer-Encoding: quoted-printable

Dear Madam/Sir,=0A=0A  Do you know whether there is a program to calculate =
the surface area with 3D coordinates? Thank you for your help.=0A=0ABest wi=
shes.=0AYun=0A=0A=0A      _________________________________________________=
_________________________________=0AGet more done like never before with Ya=
hoo!7 Mail.=0ALearn more: http://au.overview.mail.yahoo.com/
--0-532814760-1253513450=:52705
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<html><head><style type=3D"text/css"><!-- DIV {margin:0px;} --></style></he=
ad><body><div style=3D"font-family:times new roman,new york,times,serif;fon=
t-size:12pt"><div>Dear Madam/Sir,<br><br>&nbsp; Do you know whether there i=
s a program to calculate the surface area with 3D coordinates? Thank you fo=
r your help.<br><br>Best wishes.<br>Yun<br></div><div style=3D"font-family:=
 times new roman,new york,times,serif; font-size: 12pt;"><br></div></div><b=
r>=0A=0A=0A=0A      <hr size=3D1>=0AGet more done like never before with Ya=
hoo!7 Mail. <a href=3D" http://au.rd.yahoo.com/mail/launch09/tagline/*http:=
//us.lrd.yahoo.com/_ylc=3DX3oDMTFnY201cHJnBHRtX2RtZWNoA1RleHQgTGluawR0bV9sb=
msDVTExMDQ3NjAEdG1fbmV0A1lhaG9vIQ--/SIG=3D11aljvgo4/*http%3A//au.overview.m=
ail.yahoo.com/ =0A" target=3D_blank> Learn more</a>.</body></html>
--0-532814760-1253513450=:52705--


From owner-chemistry@ccl.net Mon Sep 21 21:31:01 2009
From: "Arindam Ganguly arindamganguly###gmail.com" <owner-chemistry:-:server.ccl.net>
To: CCL
Subject: CCL: Frequency Calculations at MP2(full)/6-311+G(2df,2pd)
Message-Id: <-40312-090921191301-10239-3+lmdPsRxMn3gmRN1H1Zeg:-:server.ccl.net>
X-Original-From: Arindam Ganguly <arindamganguly . gmail.com>
Content-Type: multipart/alternative; boundary=000e0cd4a5b2ddc8e704741dd820
Date: Mon, 21 Sep 2009 17:17:28 -0500
MIME-Version: 1.0


Sent to CCL by: Arindam Ganguly [arindamganguly^gmail.com]
--000e0cd4a5b2ddc8e704741dd820
Content-Type: text/plain; charset=ISO-8859-1

Respected Dr. Close,
Thank you very much for the prompt response. Yes, i have indeed reached this
limit. By the way, if i can get access to a cluster, then how much more
memory is required in order to finish this job?
Sincerely,
arindam

On Mon, Sep 21, 2009 at 12:03 PM, Close, David M. CLOSED,mail.etsu.edu <
owner-chemistry * ccl.net> wrote:

>
> Sent to CCL by: "Close, David M." [CLOSED]![mail.etsu.edu]
> Arindam:
>  You have done all that is possible with a 32 bit machine.  But did you
> look at the size of the scratch files you have set aside for the rwf's?
> Are there actually 8 files that are completely full?  If so then you
> have reached the limit of a 32 bit machine.  2^^32 is 16 gbytes.  That's
> all the addresses a 32 bit machine can write.  If you have indeed
> exceeded this limit there is not much you can with the code you are
> using.
>  Regards, Dave Close.
>
>
> -----Original Message-----
> > From: owner-chemistry+closed==etsu.edu()ccl.net
> [mailto:owner-chemistry+closed <owner-chemistry%2Bclosed>==etsu.edu()
> ccl.net] On Behalf Of Arindam
> Ganguly arindamganguly**gmail.com
> Sent: Monday, September 21, 2009 11:55 AM
> To: Close, David M.
> Subject: CCL: Frequency Calculations at MP2(full)/6-311+G(2df,2pd)
>
>
> Sent to CCL by: "Arindam  Ganguly" [arindamganguly++gmail.com]
> Dear CCL users,
> I am trying to perform a frequency calculation on 14 atom molecule using
> the 6-311+G(2df,2pd) basis set. When I use the B3LYP method, the
> calculation finishes with its intended output. However, using the
> MP2(full) method the calculation keeps crashing asking for more memory.
> I am working on a 32bit Winxp system.
>  This is how my input file looks like
> ------------------------------------------------------------------------
> --------------------------------------------------------------
> %mem=500MB
> %rwf=c:\scratch\gxx,1970MB,c:\scr1\gxx,1970MB,c:\scr2\gxx,1970MB,c:\scr3
> \gxx,1970MB,c:\scr4\gxx,1970MB,c:\scr5\gxx,1970MB,c:\scr6\gxx,1970MB,c:\
> scr7\gxx,1970MB
> #p MP2=Full/6-311+G(2df,2pd) scf=direct  opt=z-matrix
> freq=(restart,raman)
>
>
> Any suggestions would be really helpful. Thank you all in advance.
>
> Sincerely,
> arindamJob:
> http://www.ccl.net/jobs>
>
> - This is automatically added to each message by the mailing script ->
>
>


-- 
Arindam Ganguly
Graduate Student
VP(Chemistry Graduate Student Association-CGSA)
Dept. of Chemistry, UMKC
Phone:-816-419-1806
Email:- ArindamGanguly * gmail.com
http://www.linkedin.com/in/arindamganguly

--000e0cd4a5b2ddc8e704741dd820
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Respected Dr. Close,<br>Thank you very much for the prompt response. Yes, i=
 have indeed reached this limit. By the way, if i can get access to a clust=
er, then how much more memory is required in order to finish this job?<br>
Sincerely,<br>arindam<br><br><div class=3D"gmail_quote">On Mon, Sep 21, 200=
9 at 12:03 PM, Close, David M. CLOSED,<a href=3D"http://mail.etsu.edu">mail=
.etsu.edu</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry * ccl.n=
et">owner-chemistry * ccl.net</a>&gt;</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"border-left: 1px solid rgb(204, =
204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>
Sent to CCL by: &quot;Close, David M.&quot; [CLOSED]![<a href=3D"http://mai=
l.etsu.edu" target=3D"_blank">mail.etsu.edu</a>]<br>
Arindam:<br>
 =A0You have done all that is possible with a 32 bit machine. =A0But did yo=
u<br>
look at the size of the scratch files you have set aside for the rwf&#39;s?=
<br>
Are there actually 8 files that are completely full? =A0If so then you<br>
have reached the limit of a 32 bit machine. =A02^^32 is 16 gbytes. =A0That&=
#39;s<br>
all the addresses a 32 bit machine can write. =A0If you have indeed<br>
exceeded this limit there is not much you can with the code you are<br>
using.<br>
 =A0Regards, Dave Close.<br>
<div class=3D"im"><br>
<br>
-----Original Message-----<br>
&gt; From: owner-chemistry+closed=3D=3D<a href=3D"http://etsu.edu" target=
=3D"_blank">etsu.edu</a>()<a href=3D"http://ccl.net" target=3D"_blank">ccl.=
net</a><br>
[mailto:<a href=3D"mailto:owner-chemistry%2Bclosed">owner-chemistry+closed<=
/a>=3D=3D<a href=3D"http://etsu.edu" target=3D"_blank">etsu.edu</a>()<a hre=
f=3D"http://ccl.net" target=3D"_blank">ccl.net</a>] On Behalf Of Arindam<br=
>
Ganguly arindamganguly**<a href=3D"http://gmail.com" target=3D"_blank">gmai=
l.com</a><br>
</div><div class=3D"im">Sent: Monday, September 21, 2009 11:55 AM<br>
To: Close, David M.<br>
Subject: CCL: Frequency Calculations at MP2(full)/6-311+G(2df,2pd)<br>
<br>
<br>
Sent to CCL by: &quot;Arindam =A0Ganguly&quot; [arindamganguly++<a href=3D"=
http://gmail.com" target=3D"_blank">gmail.com</a>]<br>
Dear CCL users,<br>
I am trying to perform a frequency calculation on 14 atom molecule using<br=
>
the 6-311+G(2df,2pd) basis set. When I use the B3LYP method, the<br>
calculation finishes with its intended output. However, using the<br>
MP2(full) method the calculation keeps crashing asking for more memory.<br>
I am working on a 32bit Winxp system.<br>
=A0This is how my input file looks like<br>
------------------------------------------------------------------------<br=
>
--------------------------------------------------------------<br>
%mem=3D500MB<br>
%rwf=3Dc:\scratch\gxx,1970MB,c:\scr1\gxx,1970MB,c:\scr2\gxx,1970MB,c:\scr3<=
br>
\gxx,1970MB,c:\scr4\gxx,1970MB,c:\scr5\gxx,1970MB,c:\scr6\gxx,1970MB,c:\<br=
>
scr7\gxx,1970MB<br>
#p MP2=3DFull/6-311+G(2df,2pd) scf=3Ddirect =A0opt=3Dz-matrix<br>
freq=3D(restart,raman)<br>
<br>
<br>
Any suggestions would be really helpful. Thank you all in advance.<br>
<br>
Sincerely,<br>
arindam<br>
<br>
<br>
<br>
</div>-=3D This is automatically added to each message by the mailing scrip=
t =3D-<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/U=
nsubscribe" target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_messa=
geSubscribe/Unsubscribe</a>: Job: <a href=3D"http://www.ccl.net/jobs" targe=
t=3D"_blank">http://www.ccl.net/jobs</a> <a href=3D"http://www.ccl.net/spam=
mers.txt" target=3D"_blank">http://www.ccl.net/spammers.txt</a><br>

<div><div></div><div class=3D"h5"><br>
<br>
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<br>
<br>
</div></div></blockquote></div><br><br clear=3D"all"><br>-- <br>Arindam Gan=
guly<br>Graduate Student<br>VP(Chemistry Graduate Student Association-CGSA)=
<br>Dept. of Chemistry, UMKC <br>Phone:-816-419-1806<br>Email:- <a href=3D"=
mailto:ArindamGanguly * gmail.com">ArindamGanguly * gmail.com</a><br>
<a href=3D"http://www.linkedin.com/in/arindamganguly">http://www.linkedin.c=
om/in/arindamganguly</a><br>

--000e0cd4a5b2ddc8e704741dd820--


From owner-chemistry@ccl.net Mon Sep 21 22:46:00 2009
From: "Arindam Ganguly arindamganguly[]gmail.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: Frequency Calculations at MP2(full)/6-311+G(2df,2pd)
Message-Id: <-40313-090921224516-4998-ZCu3eBnH8A98O2NDtLFodA^_^server.ccl.net>
X-Original-From: Arindam Ganguly <arindamganguly{}gmail.com>
Content-Type: multipart/alternative; boundary=00151774046eca401a04742195d6
Date: Mon, 21 Sep 2009 21:45:02 -0500
MIME-Version: 1.0


Sent to CCL by: Arindam Ganguly [arindamganguly*o*gmail.com]
--00151774046eca401a04742195d6
Content-Type: text/plain; charset=ISO-8859-1

Respected Dr. Kahn,
Thank you very much for the prompt response. Let me try both of the ideas as
suggested. Thank you once again.
Sincerely,
arindam

On Mon, Sep 21, 2009 at 2:01 PM, Kalju Kahn kalju-,-chem.ucsb.edu <
owner-chemistry#%#ccl.net> wrote:

>
> Sent to CCL by: "Kalju Kahn" [kalju||chem.ucsb.edu]
> Aridnam,
>
> Couple of points:
>
> 1) MP2 analytic frequencies are memory hungry.  Give it more memory ...
> 500 MB may not be enough.  You should be able to allocate 1800MB, assuming
> you have at least 2 GB of ram.
>
> 2) Why are you doing (Full)?  Your basis set is not supporting core
> correlation, so the calculation may not be meaningful.  The core
> correlation changes IR frequencies by several cm-1, but the MP2 error (and
> the error due to using a small basis), is much larger in the absolute
> sense.  I'd suggest do frozen core; with fewer electrons it may fit into
> the memory.
>
> Kalju
>
> >
> > Sent to CCL by: "Arindam  Ganguly" [arindamganguly++gmail.com]
> > Dear CCL users,
> > I am trying to perform a frequency calculation on 14 atom molecule using
> > the 6-311+G(2df,2pd) basis set. When I use the B3LYP method, the
> > calculation finishes with its intended output. However, using the
> > MP2(full) method the calculation keeps crashing asking for more memory. I
> > am working on a 32bit Winxp system.
> >  This is how my input file looks like
> >
> --------------------------------------------------------------------------------------------------------------------------------------
> > %mem=500MB
> >
> %rwf=c:\scratch\gxx,1970MB,c:\scr1\gxx,1970MB,c:\scr2\gxx,1970MB,c:\scr3\gxx,1970MB,c:\scr4\gxx,1970MB,c:\scr5\gxx,1970MB,c:\scr6\gxx,1970MB,c:\scr7\gxx,1970MB
> > #p MP2=Full/6-311+G(2df,2pd) scf=direct  opt=z-matrix
> freq=(restart,raman)
> >
> >
> > Any suggestions would be really helpful. Thank you all in advance.
> >
> > Sincerely,
> > arindam>
> >
> >
>
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Dr. Kalju Kahn
> Department of Chemistry and Biochemistry
> UC Santa Barbara, CA 93106>
>
>


-- 
Arindam Ganguly
Graduate Student
VP(Chemistry Graduate Student Association-CGSA)
Dept. of Chemistry, UMKC
Phone:-816-419-1806
Email:- ArindamGanguly#%#gmail.com
http://www.linkedin.com/in/arindamganguly

--00151774046eca401a04742195d6
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Respected Dr. Kahn,<br>Thank you very much for the prompt response. Let me =
try both of the ideas as suggested. Thank you once again.<br>Sincerely,<br>=
arindam<br><br><div class=3D"gmail_quote">On Mon, Sep 21, 2009 at 2:01 PM, =
Kalju Kahn kalju-,-<a href=3D"http://chem.ucsb.edu">chem.ucsb.edu</a> <span=
 dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry#%#ccl.net">owner-chemistry=
#%#ccl.net</a>&gt;</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"border-left: 1px solid rgb(204, =
204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>
Sent to CCL by: &quot;Kalju Kahn&quot; [kalju||<a href=3D"http://chem.ucsb.=
edu" target=3D"_blank">chem.ucsb.edu</a>]<br>
Aridnam,<br>
<br>
Couple of points:<br>
<br>
1) MP2 analytic frequencies are memory hungry. =A0Give it more memory ...<b=
r>
500 MB may not be enough. =A0You should be able to allocate 1800MB, assumin=
g<br>
you have at least 2 GB of ram.<br>
<br>
2) Why are you doing (Full)? =A0Your basis set is not supporting core<br>
correlation, so the calculation may not be meaningful. =A0The core<br>
correlation changes IR frequencies by several cm-1, but the MP2 error (and<=
br>
the error due to using a small basis), is much larger in the absolute<br>
sense. =A0I&#39;d suggest do frozen core; with fewer electrons it may fit i=
nto<br>
the memory.<br>
<br>
Kalju<br>
<div class=3D"im"><br>
&gt;<br>
&gt; Sent to CCL by: &quot;Arindam =A0Ganguly&quot; [arindamganguly++<a hre=
f=3D"http://gmail.com" target=3D"_blank">gmail.com</a>]<br>
&gt; Dear CCL users,<br>
&gt; I am trying to perform a frequency calculation on 14 atom molecule usi=
ng<br>
&gt; the 6-311+G(2df,2pd) basis set. When I use the B3LYP method, the<br>
&gt; calculation finishes with its intended output. However, using the<br>
&gt; MP2(full) method the calculation keeps crashing asking for more memory=
. I<br>
&gt; am working on a 32bit Winxp system.<br>
&gt; =A0This is how my input file looks like<br>
&gt; ----------------------------------------------------------------------=
----------------------------------------------------------------<br>
&gt; %mem=3D500MB<br>
&gt; %rwf=3Dc:\scratch\gxx,1970MB,c:\scr1\gxx,1970MB,c:\scr2\gxx,1970MB,c:\=
scr3\gxx,1970MB,c:\scr4\gxx,1970MB,c:\scr5\gxx,1970MB,c:\scr6\gxx,1970MB,c:=
\scr7\gxx,1970MB<br>
&gt; #p MP2=3DFull/6-311+G(2df,2pd) scf=3Ddirect =A0opt=3Dz-matrix freq=3D(=
restart,raman)<br>
&gt;<br>
&gt;<br>
&gt; Any suggestions would be really helpful. Thank you all in advance.<br>
&gt;<br>
&gt; Sincerely,<br>
&gt; arindam&gt;<br>
&gt;<br>
&gt;<br>
<br>
<br>
</div>~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~<br>
Dr. Kalju Kahn<br>
Department of Chemistry and Biochemistry<br>
UC Santa Barbara, CA 93106<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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 =A0 =A0 =A0<a href=3D"http://www.ccl.net/spammers.txt" target=3D"_blank">h=
ttp://www.ccl.net/spammers.txt</a><br>
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RTFI: <a href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/" targe=
t=3D"_blank">http://www.ccl.net/chemistry/aboutccl/instructions/</a><br>
<br>
<br>
</div></div></blockquote></div><br><br clear=3D"all"><br>-- <br>Arindam Gan=
guly<br>Graduate Student<br>VP(Chemistry Graduate Student Association-CGSA)=
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mailto:ArindamGanguly#%#gmail.com">ArindamGanguly#%#gmail.com</a><br>
<a href=3D"http://www.linkedin.com/in/arindamganguly">http://www.linkedin.c=
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