From owner-chemistry@ccl.net Sun Jun 28 05:57:00 2009 From: "Ramzan Saeed Janjua dr_janjua2010::yahoo.com" To: CCL Subject: CCL: How can we write GRAC block in TDDFT in-put file? Message-Id: <-39628-090628055414-16608-+B9LyJaL94XpOt5f2i/kcQ(a)server.ccl.net> X-Original-From: "Ramzan Saeed Janjua" Date: Sun, 28 Jun 2009 05:54:10 -0400 Sent to CCL by: "Ramzan Saeed Janjua" [dr_janjua2010---yahoo.com] Dear Colleagues: I use LB94 block as under: XC LDA ALDA GGA LB94 End Please! let me know that how can we write GRAC block ? As I could not understand from ADF guide. Thanks in advance! Janjua PhD (Scholar) China From owner-chemistry@ccl.net Sun Jun 28 10:12:00 2009 From: "Nuno A. G. Bandeira nuno.bandeira ~~ ist.utl.pt" To: CCL Subject: CCL: How can we write GRAC block in TDDFT in-put file? Message-Id: <-39629-090628095010-30615-AWe/xhcq+vqi7EIEaN5r5A.:.server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 28 Jun 2009 14:49:52 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira-*-ist.utl.pt] Ramzan Saeed Janjua dr_janjua2010::yahoo.com wrote: > Sent to CCL by: "Ramzan Saeed Janjua" [dr_janjua2010---yahoo.com] > Dear Colleagues: > > I use LB94 block as under: > > XC > LDA ALDA > GGA LB94 > End You need to know beforehand the ionization potential of the molecule which you can approximate either as the opposite sign of the energy of HOMO or computing the optimised energy differences between your molecule and of the same singly ionised species. Then all you need to do is XC Model GRACLB IP End where you replace IP with the ionization potential (in hartree). Cheers, Nuno -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student __ IST,Lisbon -- From owner-chemistry@ccl.net Sun Jun 28 11:11:01 2009 From: "Morad El-Hendawy m80elhendawy^_^yahoo.com" To: CCL Subject: CCL: transition states for fluxional molecules Message-Id: <-39630-090628075216-20631-yRXYU5JebpNCIX28qZrMBw#server.ccl.net> X-Original-From: Morad El-Hendawy Content-Type: multipart/alternative; boundary="0-48528286-1246186320=:2047" Date: Sun, 28 Jun 2009 03:52:00 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Morad El-Hendawy [m80elhendawy ~ yahoo.com] --0-48528286-1246186320=:2047 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear May, Your question is not so clear.=C2=A0 Please=C2=A0give us a hint about=C2=A0= the used method,=C2=A0 basis set,=C2=A0 molecular structure, etc.=C2=A0beca= use there are=C2=A0some methods=C2=A0give overestimated results. Thanks Morad M. El-Hendawy=20 =C2=A0 --- On Tue, 6/23/09, may abdelghani may01dz,+,yahoo.fr wrote: > From: may abdelghani may01dz,+,yahoo.fr Subject: CCL: transition states for fluxional molecules To: "El-Hendawy, Morad Metwally " Date: Tuesday, June 23, 2009, 10:30 PM dear CCL'ers I study the fluxional behavior of a molecule. I find that the energy of the= transition states is fare from that of the ground one by 20 kcal/mole. I a= sk if this quantity of energy is big for such reaction: this king of reacti= on, spend small energy to "transfer" from one isomer to other, like I know.= =20 The easy exchange between the tow isomers manifest clearly on the Walsh dia= gram: no crossing between the orbital, no hug different, in energy of the f= rontier orbital, between that of reaction, TS and product structure.=20 I don=E2=80=99t know, in what extend the 20 kcal/mol is big, or, it is a bi= g cost, to spend a 20 kcal/mol of energy, to transfer from one isomer to an= other, in such a reaction. I need your help. =C2=A0=C2=A0=20 May abdelghani, Algeria =0A=0A=0A --0-48528286-1246186320=:2047 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dear May,
Your question is not so clear.  Please give us a hint about&= nbsp;the used method,  basis set,  molecular structure, etc. = ;because there are some methods give overestimated results.
Thanks

From: may abdelghani may01dz,+,yahoo.fr <owner= -chemistry]~[ccl.net>
Subject: CCL: transition states for fluxional mol= ecules
To: "El-Hendawy, Morad Metwally " <m80elhendawy]~[yahoo.= com>
Date: Tuesday, June 23, 2009, 10:30 PM

dear CCL'ers

I study the fluxio= nal behavior of a molecule. I find that the energy of the transition states= is fare from that of the ground one by 20 kcal/mole. I ask if this quantit= y of energy is big for such reaction: this king of reaction, spend small en= ergy to "transfer" from one isomer to other, like I know.=20

The easy exchange = between the tow isomers manifest clearly on the Walsh diagram: no crossing = between the orbital, no hug different, in energy of the frontier orbital, b= etween that of reaction, TS and product structure.

I don=E2=80=99t kn= ow, in what extend the 20 kcal/mol is big, or, it is a big cost, to spend a= 20 kcal/mol of energy, to transfer from one isomer to another, in such a r= eaction. I need your help.   = =20

May abdelghani, Algeria


=0A=0A=0A=0A --0-48528286-1246186320=:2047-- From owner-chemistry@ccl.net Sun Jun 28 17:15:00 2009 From: "joannis_98(-)yahoo.com" To: CCL Subject: CCL: AW: CCL: Energies in spin-contaminated functions acc Ovchinnikov and Labanowski Message-Id: <-39633-090627224646-27123-WvU0MWGFuj6hEc4olx/+dA]_[server.ccl.net> X-Original-From: joannis_98|a|yahoo.com Date: Sun, 28 Jun 2009 12:23:26 +0000 Sent to CCL by: joannis_98]|[yahoo.com -----Original Message----- > From: "Nuno A. G. Bandeira nuno.bandeira]-[ist.utl.pt" > Date: Tue, 16 Jun 2009 15:57:25 > To: Apostolakis, Joannis M > Subject: CCL: Energies in spin-contaminated functions acc Ovchinnikov and Labanowski > Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira]![ist.utl.pt] > Pedro Silva pedros%a%ufp.pt wrote: > Sent to CCL by: "Pedro Silva" [pedros- -ufp.pt] > Dear CCL-list members, > > I have a doublet wave-function contaminated with the quadruplet and > sectuplet states. According to > Ovchinnikov and Labanowski(1996)Physical Review A ,53,3946 > one can obtain the corrected energy for the pure doublet by solving > a system of equations described in its page 3950. In order to solve > this system, one must compute a series of values (defined in > a formula from the previous pages). Does any one know whether any > program for these computations has ever been made available by the authors? > > Thanks for any help, Assuming you're using DFT you can look up the broken spin (BS) and spin projection literature on this subject. Starting from Noodleman et al to Yamaguchi and recent pedagogic reviews by Eliseo Ruiz are good sources to refer to. DFT is usually not plagued with spin contamination unless you purposefully contaminate the wavefunction (such as in the BS technique). Cheers, Nuno -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html