From owner-chemistry@ccl.net Sat Sep 10 00:31:00 2011 From: "neeraj misra neerajmisra*hotmail.com" To: CCL Subject: CCL: PPT quantum Chem Message-Id: <-45418-110910002846-31318-2hQZ+RF71l3bthYGcDRFJA^^^server.ccl.net> X-Original-From: "neeraj misra" Date: Sat, 10 Sep 2011 00:28:44 -0400 Sent to CCL by: "neeraj misra" [neerajmisra(-)hotmail.com] Dear Members of CCL, I would be extremely thankful if you could advise/suggest me to some good material on the Basics of Quantum chemistry to be taught to Graduate students.It would be better if it is in the form of slides or flash.This help would be greatly appreciated. Thanks NM From owner-chemistry@ccl.net Sat Sep 10 01:10:00 2011 From: "Arne Dieckmann adieckma^_^googlemail.com" To: CCL Subject: CCL: PPT quantum Chem Message-Id: <-45419-110910010857-22164-DmSm2DmFg8L7/pIyDkxTOg_._server.ccl.net> X-Original-From: Arne Dieckmann Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Fri, 9 Sep 2011 22:08:41 -0700 Mime-Version: 1.0 (Apple Message framework v1244.3) Sent to CCL by: Arne Dieckmann [adieckma-.-googlemail.com] Hi, I would point you to the standard literature, which you probably know (I like Szabo & Ostlund and Jensen for applications). I think you have to prepare slides yourself, at least I would not like to reuse other people's material. Cheers, Arne On Sep 9, 2011, at 9:28 PM, neeraj misra neerajmisra*hotmail.com wrote: > > Sent to CCL by: "neeraj misra" [neerajmisra(-)hotmail.com] > Dear Members of CCL, > I would be extremely thankful if you could advise/suggest me to some good material on the Basics of Quantum chemistry to be taught to Graduate students.It would be better if it is in the form of slides or flash.This help would be greatly appreciated. > > Thanks > > NM> > From owner-chemistry@ccl.net Sat Sep 10 11:50:00 2011 From: "jaleel uc jaleel.uc]-[gmail.com" To: CCL Subject: CCL: PPT quantum Chem Message-Id: <-45420-110910025657-26082-ICXfp5q6G3DIexKtMdO4OA::server.ccl.net> X-Original-From: jaleel uc Content-Type: multipart/alternative; boundary=bcaec5299a9d5d3aed04ac90ccc5 Date: Sat, 10 Sep 2011 12:26:50 +0530 MIME-Version: 1.0 Sent to CCL by: jaleel uc [jaleel.uc!=!gmail.com] --bcaec5299a9d5d3aed04ac90ccc5 Content-Type: text/plain; charset=ISO-8859-1 Dear Neeraj Please check the follwing you tube links from IIT MADRAS http://www.youtube.com/watch?v=UNWOGM5R6as Several videos are available in this series U C. JALEEL On Sat, Sep 10, 2011 at 9:58 AM, neeraj misra neerajmisra*hotmail.com < owner-chemistry||ccl.net> wrote: > > Sent to CCL by: "neeraj misra" [neerajmisra(-)hotmail.com] > Dear Members of CCL, > I would be extremely thankful if you could > advise/suggest me to some good material on the Basics of Quantum chemistry > to be taught to Graduate students.It would be better if it is in the form of > slides or flash.This help would be greatly appreciated. > > Thanks > > NM> > > -- JALEEL --bcaec5299a9d5d3aed04ac90ccc5 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Neeraj

=A0 Please check the follwing you tube links from IIT MA= DRAS
=A0 http:= //www.youtube.com/watch?v=3DUNWOGM5R6as

=A0Several videos are av= ailable in this series

U C. JALEEL

On Sat, Sep 10, 2011 at 9= :58 AM, neeraj misra neerajmisra*hotmail.com= <owner= -chemistry||ccl.net> wrote:

Sent to CCL by: "neeraj =A0misra" [neerajmisra(-)hotmail.com]
Dear Members of CCL,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0I would be extremely thankful i= f you could advise/suggest me to some good material on the Basics of Quantu= m chemistry to be taught to Graduate students.It would be better if it is i= n the form of slides or flash.This help would be greatly appreciated.

Thanks

NM



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY||ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST||ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
=A0JALEEL

--bcaec5299a9d5d3aed04ac90ccc5-- From owner-chemistry@ccl.net Sat Sep 10 12:25:00 2011 From: "Carlos Andres Jimenez qcarlos04[A]gmail.com" To: CCL Subject: CCL: Pseudopotentials theory Message-Id: <-45421-110910115312-4042-r3moOpNO6rHAHcapgBWl0Q,+,server.ccl.net> X-Original-From: "Carlos Andres Jimenez" Date: Sat, 10 Sep 2011 11:53:09 -0400 Sent to CCL by: "Carlos Andres Jimenez" [qcarlos04-,-gmail.com] Dear all Im working with pseudopotentials in transition metals and I would like to know the theory related beyond computational calculations, specially for LANL2DZ and STUTTGART pseudopotentials. Can someone tell or send me any references (articles, e-textbooks, etc) in which theoretical explanations are given? Thank you very much for your help. Kind regards Carlos Jimenez Chemistry student QUIREMA research laboratory Universidad de Antioquia Colombia From owner-chemistry@ccl.net Sat Sep 10 19:47:01 2011 From: "Reinaldo Pis Diez reinaldo.pisdiez/./gmail.com" To: CCL Subject: CCL: Pseudopotentials theory Message-Id: <-45422-110910194517-14429-jlxpyt9Y/CgpJL3xeq66Pw:+:server.ccl.net> X-Original-From: Reinaldo Pis Diez Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 10 Sep 2011 20:44:59 -0300 MIME-Version: 1.0 Sent to CCL by: Reinaldo Pis Diez [reinaldo.pisdiez(0)gmail.com] Dear Carlos, There is an important review by Warren Pickett from 1989, Computer Physics Report, volume 9, pages 115-198. Although the emphasis is laid in solid-state theory, you'll learn a lot as the basic ideas behind pseudopotentials are the same whether you use delocalized or localized functions to represent atomic states. There are some other reviews in the Reviews in Computational Chemistry series describing the use of pseudos from a more chemical point of view, I don't remember the references, but you can easily find them navigating the editorial page. I hope this helps. Regards, Reinaldo On 09/10/2011 12:53 PM, Carlos Andres Jimenez qcarlos04[A]gmail.com wrote: > Sent to CCL by: "Carlos Andres Jimenez" [qcarlos04-,-gmail.com] > Dear all > > Im working with pseudopotentials in transition metals and I would like to know the theory related beyond computational calculations, specially for LANL2DZ and STUTTGART pseudopotentials. Can someone tell or send me any references (articles, e-textbooks, etc) in which theoretical explanations are given? > > Thank you very much for your help. > > Kind regards > > > Carlos Jimenez > Chemistry student > QUIREMA research laboratory > Universidad de Antioquia > Colombia> > > From owner-chemistry@ccl.net Sat Sep 10 21:29:01 2011 From: "Hao-Bo Guo guohaobo]*[gmail.com" To: CCL Subject: CCL: Pseudopotentials theory Message-Id: <-45423-110910212710-6107-Ag0v1c3Y2KCcWcE8G2LIyw:-:server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=20cf307f3514b31f6504aca04d56 Date: Sat, 10 Sep 2011 21:26:45 -0400 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo-,-gmail.com] --20cf307f3514b31f6504aca04d56 Content-Type: text/plain; charset=ISO-8859-1 I think, you should check the keywords "relativistic effect" (of electrons), too. Many reviews would be useful, especially those by Pyykko. On Sat, Sep 10, 2011 at 7:44 PM, Reinaldo Pis Diez reinaldo.pisdiez/./ gmail.com wrote: > > Sent to CCL by: Reinaldo Pis Diez [reinaldo.pisdiez(0)gmail.com] > Dear Carlos, > > There is an important review by Warren Pickett from 1989, Computer Physics > Report, volume 9, pages 115-198. > > Although the emphasis is laid in solid-state theory, you'll learn a lot as > the basic ideas behind pseudopotentials are the same whether you use > delocalized or localized functions to represent atomic states. > > There are some other reviews in the Reviews in Computational Chemistry > series describing the use of pseudos from a more chemical point of view, I > don't remember the references, but you can easily find them navigating the > editorial page. > > I hope this helps. > > Regards, > > Reinaldo > > On 09/10/2011 12:53 PM, Carlos Andres Jimenez qcarlos04[A]gmail.com wrote: > >> Sent to CCL by: "Carlos Andres Jimenez" [qcarlos04-,-gmail.com] >> Dear all >> >> Im working with pseudopotentials in transition metals and I would like to >> know the theory related beyond computational calculations, specially for >> LANL2DZ and STUTTGART pseudopotentials. Can someone tell or send me any >> references (articles, e-textbooks, etc) in which theoretical explanations >> are given? >> >> Thank you very much for your help. >> >> Kind regards >> >> >> Carlos Jimenez >> Chemistry student >> QUIREMA research laboratory >> Universidad de Antioquia >> Colombia> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > --20cf307f3514b31f6504aca04d56 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I think, you should check the keywords "relativistic effect" (of = electrons), too. Many reviews would be useful, especially those by Pyykko.<= br>
On Sat, Sep 10, 2011 at 7:44 PM, Reinaldo= Pis Diez reinaldo.pisdiez/./gmail.com <owner-chemist= ry^ccl.net> wrote:

Sent to CCL by: Reinaldo Pis Diez [reinaldo.pisdiez(0)gmail.com]
Dear Carlos,

There is an important review by Warren Pickett from 1989, Computer Physics = Report, volume 9, pages 115-198.

Although the emphasis is laid in solid-state theory, you'll learn a lot= as the basic ideas behind pseudopotentials are the same whether you use de= localized or localized functions to represent atomic states.

There are some other reviews in the Reviews in Computational Chemistry seri= es describing the use of pseudos from a more chemical point of view, I don&= #39;t remember the references, but you can easily find them navigating the = editorial page.

I hope this helps.

Regards,

Reinaldo

On 09/10/2011 12:53 PM, Carlos Andres Jimenez qcarlos04[A]gmail.com wrote:
Sent to CCL by: "Carlos Andres Jimenez" [qcarlos04-,-gmail.com]
Dear all

Im working with pseudopotentials in transition metals and I would like to k= now the theory related beyond computational calculations, specially for LAN= L2DZ and STUTTGART pseudopotentials. Can someone tell or send me any refere= nces (articles, e-textbooks, etc) in which theoretical explanations are giv= en?

Thank you very much for your help.

Kind regards


Carlos Jimenez
Chemistry student
QUIREMA research laboratory
Universidad de Antioquia
Colombia>





-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY^ccl.net or use:
=A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST^ccl.net or use
=A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/chemistry/sub_u= nsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs Conferences: http://server.ccl.net/chemist= ry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.= shtml
=A0 =A0 http= ://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/=



--20cf307f3514b31f6504aca04d56--