reported in the literature,= where the single point calculationes at DFT and HF level are carried out

for the TSs obtained over the semi-empirical approaches.

Best regards,

Dr. Sanjay

-- <= br> Regards,
Dr. Sanjay Bharathwaj Kumar

Dharmendra Institute of Technology,

Nagapattinam.

--0015175cf772a237c30472ade121-- From owner-chemistry@ccl.net Thu Sep 3 13:25:00 2009 From: "Wayne Steinmetz WES04747]=[pomona.edu" To: CCL Subject: CCL: unsubscribe Message-Id: <-40161-090903131351-14411-sBYwAxDEwX7vZ+RThR02gA[a]server.ccl.net> X-Original-From: Wayne Steinmetz Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_C17A158BE957E340BF09F4E302DB8CC701AF44443F8DPOSTOFFICEc_" Date: Thu, 3 Sep 2009 10:13:17 -0700 MIME-Version: 1.0 Sent to CCL by: Wayne Steinmetz [WES04747[A]pomona.edu] --_000_C17A158BE957E340BF09F4E302DB8CC701AF44443F8DPOSTOFFICEc_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Please unsubscribe. Wayne E. Steinmetz Professor Emeritus of Chemistry USFS Volunteer Chemistry Department Pomona College 645 North College Avenue Claremont, California 91711-6338 USA phone: 1-909-621-8447 FAX: 1-909-607-7726 Email: wsteinmetz*|*pomona.edu WWW: pages.pomona.edu/~wsteinmetz ________________________________ > From: owner-chemistry+wsteinmetz=3D=3Dpomona.claremont.edu*|*ccl.net [mailto:= owner-chemistry+wsteinmetz=3D=3Dpomona.claremont.edu*|*ccl.net] On Behalf Of = CCL CCL computationalchemist%x%gmail.com Sent: Thursday, September 03, 2009 8:17 AM To: Wayne Steinmetz Subject: CCL: Transition States Dear Friends, I am modelling a reaction pathway, using different level of theory, say AM1, HF/3-21G, HF/6-31G, B3LYP/6-31G etc., When, i use the semi-empirical approach, i could trace all the transition s= tate species in the pathway. But, when i use the geometry in higher level, say HF and in DFT (B3LYP), i = am not getting the same TSs, as I got in semi-empirical methods, but to the intermediates. Does that mean there is a change in the mechanism in the reaction, or it is= just the inability of the DFT to trace the species. I was suggested to do the single point calculationes for those species usin= g higher level denoted as (AM1//B3LYP/6-31G) for such a situation. Could anyone please help me to point out some references, where such situat= ion has been used reported in the literature, where the single point calculationes at DFT and= HF level are carried out for the TSs obtained over the semi-empirical approaches. Best regards, Dr. Sanjay -- Regards, Dr. Sanjay Bharathwaj Kumar Dharmendra Institute of Technology, Nagapattinam. ------------------------------------------------------------- This message has been scanned by Postini anti-virus software. =0D --_000_C17A158BE957E340BF09F4E302DB8CC701AF44443F8DPOSTOFFICEc_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Please unsubscribe.<= /font>

Wayne E. Steinmetz
Professor Emeritus of Chemistry
USFS Volunteer
Chemistry Department
Pomona College
645 North College Avenue
Claremont, California 91711-6338
USA=
phone: 1-909-621-8447
FAX: 1-909-607-7726
Email: wsteinmetz*|*pomona.edu
WWW: pages.pomona.edu/~wsteinmetz

From: owner-chemistry+wsteinmetz=3D=3Dpomona.claremont.edu*|*ccl.net [mailto:owner-chemistry+wsteinmetz=3D=3Dpomona.claremont.edu*|*ccl.net] On Behalf Of CCL CCL computationalchemist%x%gmail.com
Sent: Thursday, September 03= , 2009 8:17 AM
To: Wayne Steinmetz
Subject: CCL: Transition Sta= tes

Dear Friends,

I am modelling a reaction pathway, using different level of theory,

say AM1, HF/3-21G, HF/6-31G, B3LYP/6-31G etc.,

When, i use the semi-empirical approach, i could trace all the transition state species in the pathway.

But, when i use the geometry in higher level, say HF and in DFT (B3LYP), i am not getting the

same TSs, as I got in semi-empirical methods, but to the intermediates.

Does that mean there is a change in the mechanism in the reaction, = or it is just

the inability of the DFT to trace the species.

I was suggested to do the single point calculationes for those spec= ies using higher level

denoted as (AM1//B3LYP/6-31G) for such a situation.=

Could anyone please help me to point out some references, where suc= h situation has been used

reported in the literature, where the single point calculationes at= DFT and HF level are carried out

for the TSs obtained over the semi-empirical approaches.=

Best regards,

Dr. Sanjay=

--
Regards,
Dr. Sanjay Bharathwaj Kumar

Dharmendra Institute of Technology,

Nagapattinam.

-------------------------------------------------------------
This message has been scanned by Postini anti-virus software.
=0D
--_000_C17A158BE957E340BF09F4E302DB8CC701AF44443F8DPOSTOFFICEc_--


From owner-chemistry@ccl.net Thu Sep  3 14:35:00 2009
From: "Johannes Johansson johjo76 * gmail.com" 
To: CCL
Subject: CCL: Transition States
Message-Id: <-40162-090903143308-28968-YdLAKeclsz81pc6UEe4i3A{}server.ccl.net>
X-Original-From: Johannes Johansson 
Content-Type: multipart/alternative; boundary=000e0cd240bcc01e170472b02906
Date: Thu, 3 Sep 2009 20:00:47 +0200
MIME-Version: 1.0


Sent to CCL by: Johannes Johansson [johjo76{:}gmail.com]
--000e0cd240bcc01e170472b02906
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: quoted-printable

Dear Dr. Sanjay,
it would be much easier to help you if you explained which reaction and
mechanism you are trying to model ;-)

Kind regards/Johannes

2009/9/3 CCL CCL computationalchemist%x%gmail.com 

> Dear Friends,
>
> I am modelling a reaction pathway, using different level of theory,
> say AM1, HF/3-21G, HF/6-31G, B3LYP/6-31G etc.,
>
> When, i use the semi-empirical approach, i could trace all the transition
> state species in the pathway.
> But, when i use the geometry in higher level, say HF and in DFT (B3LYP), =
i
> am not getting the
> same TSs, as I got in semi-empirical methods, but to the intermediates.
>
> Does that mean there is a change in the mechanism in the reaction, or it =
is
> just
> the inability of the DFT to trace the species.
>
> I was suggested to do the single point calculationes for those species
> using higher level
> denoted as (AM1//B3LYP/6-31G) for such a situation.
>
> Could anyone please help me to point out some references, where such
> situation has been used
> reported in the literature, where the single point calculationes at DFT a=
nd
> HF level are carried out
> for the TSs obtained over the semi-empirical approaches.
>
> Best regards,
> Dr. Sanjay
>
> --
> Regards,
> Dr. Sanjay Bharathwaj Kumar
> Dharmendra Institute of Technology,
> Nagapattinam.
>



--=20
Adam Johannes Johansson
Ph.D., M.Sc.
Institut f=C3=BCr Organische Chemie
RWTH Aachen University
Landoltweg 1
52056 Aachen
Germany
Cell phone:0708178487
E-mail:johjo76 . gmail.com 
Research web page:www.physto.se/~johjo

--000e0cd240bcc01e170472b02906
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable

Dear Dr. Sanjay,
it would be much easier to help you if =
you explained which reaction and mechanism you are trying to model ;-)
Kind regards/Johannes


2009/9/3 CCL CCL computationalchemist%x%gmail.=
com <ow=
ner-chemistry . ccl.net>

Dear Friends,

I am modelling a reaction pathw=
ay, using different level of theory,=C2=A0
say AM1, HF/3-21G, HF/=
6-31G, B3LYP/6-31G etc.,

When, i use the semi-empi=
rical approach, i could trace all the transition state species in the pathw=
ay.

But, when i use the geometry in higher level, say HF and in DFT (B3LYP=
), i am not getting the
same TSs, as I got in semi-empirical meth=
ods,=C2=A0but to the intermediates.

Does that mean=
 there is a change in the mechanism in the reaction, or it is just=C2=A0

the inability of the DFT to trace the species.

I was suggested to do the single point calculationes for those species us=
ing higher level
denoted as (AM1//B3LYP/6-31G)=C2=A0for such a si=
tuation.


Could anyone please help me to point out some reference=
s, where such situation has been used
reported in the literature,=
 where the single point calculationes at DFT and HF level are carried out

for the TSs obtained over the semi-empirical approaches.
Best regards,
Dr. Sanjay

-- 

Regards,
Dr. Sanjay Bharathwaj Kumar

Dharmendra Institute of Technology,
Nagapattinam.



-- 
Adam Johannes Jo=
hansson
Ph.D., M.Sc.
Institut f=C3=BCr Organische Chemie
RWTH Aach=
en University
Landoltweg 1
52056 Aachen
Germany
Cell phone:0708=
178487

E-mail:johjo76 . gmail.com<=
br>Research web page:www.physto.se/=
~johjo




--000e0cd240bcc01e170472b02906--