From owner-chemistry@ccl.net Thu Dec 10 00:22:01 2015 From: "Higo de Lima Bezerra Cavalcanti higo.cavalcanti++ifpb.edu.br" To: CCL Subject: CCL:G: regarding transtion state Message-Id: <-51915-151209221248-28199-fcIp3GgMp+OCm9qOfA95ZA]*[server.ccl.net> X-Original-From: Higo de Lima Bezerra Cavalcanti Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Thu, 10 Dec 2015 00:12:40 -0300 (BRT) MIME-Version: 1.0 Sent to CCL by: Higo de Lima Bezerra Cavalcanti [higo.cavalcanti::ifpb.edu.br] Hello What computational chemistry package do you use? I have been using Gaussian nowadays. Althought i am not very experienced in finding transition states, i've got some good results applying QST2 and QST3 algorithms as implemented in Gaussian. I have done just a few scans of potencial energy surface, but i am still practicing on the subject. I recommend the reading of "Exploring Chemistry with Electronic Structure Methods", chapters 3, 4 and 8. It presents several examples and Gaussian-based inputs, although it is very useful for users of other computational packages as well. I hope it helps you My best regards Higo Cavalcanti ----- Mensagem original ----- De: "navjot navu1989mann~~gmail.com" Para: "Higo Lima Cavalcanti " Enviadas: Terça-feira, 8 de Dezembro de 2015 3:48:30 Assunto: CCL: regarding transtion state i have to find the complete mechanism of reaction which i am studying . i have read somewhere about a" scan of a potential surface along the potential reaction coordinate for the particular reaction step". so can you please help me that how this scan is done. how to give input for this job with regards navjot kaur From owner-chemistry@ccl.net Thu Dec 10 13:59:01 2015 From: "chandan patel chandanz^^gmail.com" To: CCL Subject: CCL:G: regarding transtion state Message-Id: <-51916-151210033732-27757-Ov8LtAKf/spQZAglm5IBCA|-|server.ccl.net> X-Original-From: chandan patel Content-Type: multipart/alternative; boundary=001a11419202d039f10526871d3a Date: Thu, 10 Dec 2015 14:07:25 +0530 MIME-Version: 1.0 Sent to CCL by: chandan patel [chandanz%%gmail.com] --001a11419202d039f10526871d3a Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi, I would suggest that you read some articles on reaction mechanism using computational methods. Usually, you first chalk out possible mechanisms/pathways and then calculate/compute the stationary points along these pathways to obtain "free energy profile s". The lowest free energy profile is the probable pathway of your reaction. As for the scans it depends on the software you are using. Better to read manual and check out the example/test inputs. Almost always one example of scan is provided. Best, Chandan On Dec 10, 2015 12:02 PM, "Higo de Lima Bezerra Cavalcanti higo.cavalcanti+= + ifpb.edu.br" wrote: > > Sent to CCL by: Higo de Lima Bezerra Cavalcanti [higo.cavalcanti:: > ifpb.edu.br] > Hello > > What computational chemistry package do you use? I have been using > Gaussian nowadays. Althought i am not very experienced in finding > transition states, i've got some good results applying QST2 and QST3 > algorithms as implemented in Gaussian. I have done just a few scans of > potencial energy surface, but i am still practicing on the subject. I > recommend the reading of "Exploring Chemistry with Electronic Structure > Methods", chapters 3, 4 and 8. It presents several examples and > Gaussian-based inputs, although it is very useful for users of other > computational packages as well. > > I hope it helps you > > My best regards > Higo Cavalcanti > > ----- Mensagem original ----- > De: "navjot navu1989mann~~gmail.com" > Para: "Higo Lima Cavalcanti " > Enviadas: Ter=C3=A7a-feira, 8 de Dezembro de 2015 3:48:30 > Assunto: CCL: regarding transtion state > > > i have to find the complete mechanism of reaction which i am studying . i > have read somewhere about a" scan of a potential surface along the > potential reaction coordinate for the particular reaction step". so can y= ou > please help me that how this scan is done. how to give input for this job > > > with regards > navjot kaur > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --001a11419202d039f10526871d3a Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Hi,
I would suggest that you read some articles on reaction mechanism using com= putational methods. Usually, you first chalk out possible mechanisms/pathwa= ys and then calculate/compute the stationary points along these pathways to= obtain "free energy profile s". The lowest free energy profile i= s the probable pathway of your reaction.

As for the scans it depends on the software you are using. B= etter to read manual and check out the example/test inputs. Almost always o= ne example of scan is provided.

Best,
Chandan

On Dec 10, 2015 12:02 PM, "Higo de Lima Bez= erra Cavalcanti higo.cavalcanti++ifpb.edu.br= " <owner-chemistry:-:c= cl.net> wrote:
ifpb.edu.br]
Hello

What computational chemistry package do you use? I have been using Gaussian= nowadays. Althought i am not very experienced in finding transition states= , i've got some good results applying QST2 and QST3 algorithms as imple= mented in Gaussian. I have done just a few scans of potencial energy surfac= e, but i am still practicing on the subject. I recommend the reading of &qu= ot;Exploring Chemistry with Electronic Structure Methods", chapters 3,= 4 and 8. It presents several examples and Gaussian-based inputs, although = it is very useful for users of other computational packages as well.

I hope it helps you

My best regards
Higo Cavalcanti

----- Mensagem original -----
De: "navjot navu1989mann~~gmail.com" <owner-chemistry+*+ccl.net>
Para: "Higo Lima Cavalcanti " <higo.cavalcanti+*+ifpb.edu.br><= br> Enviadas: Ter=C3=A7a-feira, 8 de Dezembro de 2015 3:48:30
Assunto: CCL: regarding transtion state


i have to find the complete mechanism of reaction which i am studying . i h= ave read somewhere about a" scan of a potential surface along the pote= ntial reaction coordinate for the particular reaction step". so can yo= u please help me that how this scan is done. how to give input for this job=


with regards
navjot kaur



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--001a11419202d039f10526871d3a-- From owner-chemistry@ccl.net Thu Dec 10 14:34:01 2015 From: "Wei Li liwei0099(a)gmail.com" To: CCL Subject: CCL: GW calculation program Message-Id: <-51917-151210134639-8894-K0tjHtO96vva6ELg95eDbw(!)server.ccl.net> X-Original-From: Wei Li Content-Type: multipart/alternative; boundary=001a113f96fc4257da05268fa015 Date: Thu, 10 Dec 2015 10:46:15 -0800 MIME-Version: 1.0 Sent to CCL by: Wei Li [liwei0099*|*gmail.com] --001a113f96fc4257da05268fa015 Content-Type: text/plain; charset=UTF-8 Hey Everyone I want to do the GW calculation of the band structure of 2D material, which software is best for this purpose? I known some software can do the GW+BSE calculation, but not sure which one is better. thanks -- *Wei Li* State Key Lab of Theoretical & Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun, 130023 P.R. China Email: liwei0099.(!).gmail.com --001a113f96fc4257da05268fa015 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hey Everyone

I want to do the GW calculation of the band structure of 2D = material, which software is best for this purpose?=C2=A0 I known some softw= are can do the GW+BSE calculation, but not sure which one is better.
<= div class=3D"gmail_default" style=3D"font-family:georgia,serif">
<= div class=3D"gmail_default" style=3D"font-family:georgia,serif">thanks

--
Wei Li
State Key Lab of Theo= retical & Computational Chemistry
Institute of Theoretical Chemistry=
Jilin University
Changchun, 130023
P.R. China
--001a113f96fc4257da05268fa015--