From owner-chemistry@ccl.net Wed Nov 11 05:13:01 2015 From: "Randhir Singh randhirmarwaha|a|gmail.com" To: CCL Subject: CCL: About NBO Analysis Message-Id: <-51873-151110194723-1657-lPUcNGyI31taDpz109UldA]^[server.ccl.net> X-Original-From: Randhir Singh Content-Type: multipart/alternative; boundary=94eb2c0360680e714d0524392bb6 Date: Wed, 11 Nov 2015 06:17:17 +0530 MIME-Version: 1.0 Sent to CCL by: Randhir Singh [randhirmarwaha^^gmail.com] --94eb2c0360680e714d0524392bb6 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable You can also see this paper http://www.sciencedirect.com/science/article/pii/S0022286015303732. It can be helpful for you. Regards Randhir Singh Assistant Prof. (Physics) Guru Nanak Dev Engg. College Ludhiana On Tue, Nov 3, 2015 at 8:28 AM, Wojciech Kolodziejczyk dziecial.. icnanotox.org wrote: > I think you can read a lot here > > http://nbo6.chem.wisc.edu/tutorial.html > > Or watch this > https://www.youtube.com/watch?v=3DC8-8d_dRly8 > > Wojciech Kolodziejczyk, PhD > > > 2015-11-02 19:51 GMT-06:00 teja reddy reddyteja80() gmail.com < > owner-chemistry|-|ccl.net>: > >> >> =E2=80=8Bhello , can anyone explain what is NBO Analysis =E2=80=8Band ho= w reliable to >> assign the nature of bonding. >> >> >> thanks in advance >> =E2=80=8B =E2=80=8B >> >> -- >> >> *Venkata perareddy B* >> >> *Dept. of Chemistry* >> >> *NIT,Durgapur=E2=80=8B.India=E2=80=8B* >> > > --94eb2c0360680e714d0524392bb6 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
You can also see this paper=C2=A0http://www.sciencedir= ect.com/science/article/pii/S0022286015303732. It can be helpful for yo= u.

Regards
Randhir Singh
Assistant Prof. (Physics)=
Guru Nanak Dev Engg. College
Ludhiana

On Tue, Nov 3, 2015 at 8:28 AM, Wojciech Kol= odziejczyk dziecial..icnanotox.org <owner-chemistry..ccl.net> wrote:
I think you can read a lot here

ht= tp://nbo6.chem.wisc.edu/tutorial.html

Or w= atch this
https://www.youtube.com/watch?v=3DC8-8d_dRly8
<= /div>

Wojciech Kolodziejczyk, PhD


=
2015-11-02 19:51 GMT-06:00 teja reddy reddyteja8= 0() gmail.com <owner-chemistry|-|ccl.net>:

=E2=80=8Bhello , can anyone explain what is NBO Analysis =E2=80= =8Band how reliable to assign the nature of bonding.


thanks in advance
=E2=80=8B =E2=80=8B

--
Venkata perareddy B
Dept. of Chemistry
<= /i>
NIT,Durgapur
=E2=80=8B.India=E2=80=8B



--94eb2c0360680e714d0524392bb6-- From owner-chemistry@ccl.net Wed Nov 11 20:11:00 2015 From: "Saied Mohammed Soliman saied11soliman[]gmail.com" To: CCL Subject: CCL: Transition state location Message-Id: <-51874-151111171312-16745-uIdCwhjue3SaaKUi8ai+qw~~server.ccl.net> X-Original-From: "Saied Mohammed Soliman" Date: Wed, 11 Nov 2015 17:13:11 -0500 Sent to CCL by: "Saied Mohammed Soliman" [saied11soliman- -gmail.com] I need to know the possibility of doing QST2 calculations to locate the transition state for reaction between two reactants system that produce one product + side products? As usual in QST2, the reactants and product should be defined and they must have the same atom numbering sequence. my reactions is A + B-------- product + CO2 + H2O so I had to draw the reactants and product to keep all atoms with the same sequence in the input. My question, Is the presence of these side products affect the accuracy of the transition state calculation? Should I ignore them in the calculations (I doubt)? Could any one help me ? Thanks Saied