From owner-chemistry@ccl.net Fri Jun 23 02:58:00 2006 From: "Noko Phala nokophala * aim.com" To: CCL Subject: CCL: Antiferromagnetic coupling Message-Id: <-31991-060621130734-6435-TCDVjqNv/vJGQ0w4TJqoFw^server.ccl.net> X-Original-From: " Noko Phala" Content-Language: i-default Content-Type: multipart/alternative; boundary="EPOC32-bsXyd'MG+8+G-,bbc4r2XZ0YHkxfl7tSf+pNCZ1d_SvBFRZ7" Date: Wed, 21 Jun 2006 19:06:08 +0200 MIME-Version: 1.0 Sent to CCL by: " Noko Phala" [nokophala^^aim.com] --EPOC32-bsXyd'MG+8+G-,bbc4r2XZ0YHkxfl7tSf+pNCZ1d_SvBFRZ7 Content-Type: text/plain; charset=UTF-8 Content-Disposition: inline Content-Transfer-Encoding: quoted-printable While still on this interesting subject,is there a standard way of calculati= ng the chemical properties in the presence of a magnetic field,in the same=20= manner that properties can be calculated in the presence of an external elec= tric field? _____ Original message _____ Subject: CCL: Antiferromagnetic coupling Author: "Marcel Swart marcel.swart[A]icrea.es" Date: 20th June 2006 3:24:59=20 Sent to CCL by: Marcel Swart [marcel.swart_+_icrea.es] --Apple-Mail-1-683545481 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=3DWINDOWS-1252; delsp=3Dyes; format=3Dflowed Look at papers by Noodleman and co-workers (for example J.Phys.Chem.A =3D20= =3D 1998, 102, 6311-6324), that explain how to obtain pure spin state energies from broken-=3D20 spinstate energies, and also how to obtain the J coupling constant. Note also that B3LYP overstabilizes high spin states. [see for instance J.Inor.Bioch. 2006, 100, 786-800] On Jun 19, 2006, at 9:30 PM, Niels Hansen n.hansen],[tuhh.de wrote: > Sent to CCL by: Niels Hansen [n.hansen..tuhh.de] > Hello, > > recently I performed DFT/B3LYP calculations for the N2O =3D20 > decomposition on > an oxygen bridged binuclear iron complex in ZSM-5 having the =3D20 > structure > Z[FeOFe] where Z represents a small cluster consisting of two 5T rings > carved out from the zeolite lattice. Calculations on different spin > potential energy surfaces revealed that the strucuture with =3D20 > multiplicity > of Ms =3D3D 9 has the lowest energy. > Now, I would like to estimate how the consideration of =3D20 > antiferromagnetic > coupling would affect my relative energies in the catalytic cycle. I > think, first I have to estimate the coupling constant J from > performing a broken symmetry calculation with my system. Does anyone > has experience in setting up such a calculation with TURBOMOLE? > However, if I have succeeded in obtaining the coupling constant, =3D20 > how can > I use it to estimate how it changes the relative energies of my > catalytic cycle? > > Any comments would be appreciated. > > Many thanks, > Niels Hansen =3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96= =3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D =3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96= =3D96=3D96=3D96=3D96 dr. Marcel Swart ICREA researcher at Institut de Qu=3DEDmica Computacional Universitat de Girona Campus Montilivi 17071 Girona Catalunya (Spain) T +34-972-418359 F +34-972-418356 E marcel.swart]![icrea.es W http://www.icrea.es/pag.asp?id=3D3DMarcel.Swart W http://iqc.udg.es/~marcel =3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96= =3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D =3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96= =3D96=3D96=3D96=3D96 --Apple-Mail-1-683545481 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=3DWINDOWS-1252 Look at papers by Noodleman and =3D co-workers (for example J.Phys.Chem.A 1998, 102, 6311-6324),
that =3D explain how to obtain pure spin state energies from broken-spinstate =3D energies,
and also how to obtain the J coupling =3D constant.

Note=20= =3D also that B3LYP overstabilizes high spin states.
[see for =3D instance J.Inor.Bioch. 2006, 100, 786-800]

On =3D Jun 19, 2006, at 9:30 PM, Niels Hansen n.hansen],[tuhh.de =3D wrote:

Sent to CCL by: Niels Hansen =3D [n.hansen..tuhh.de]
Hello,

recently=20= =3D I performed DFT/B3LYP calculations for the N2O decomposition on=3DA0
an =3D oxygen bridged binuclear=3DA0 =3D iron complex in ZSM-5 having the structure=3DA0
Z[FeOFe]=20= =3D where Z represents a small cluster consisting of two 5T rings=3DA0
carved =3D out from the zeolite lattice. Calculations on different spin=3DA0
potential energy surfaces revealed that the strucuture with =3D multiplicity=3DA0
of Ms =3D3D 9 has the lowest energy.
Now, I would like to estimate how the consideration =3D of antiferromagnetic=3DA0
coupling=20= =3D would affect my relative energies in the catalytic cycle. I=3DA0
think, =3D first I have to estimate the coupling constant J=3DA0 from =3DA0
performing a broken symmetry calculation with my system. Does=3DA0 anyone =3DA0
has =3D experience in setting up such a calculation with TURBOMOLE?
However, if I have succeeded in obtaining the =3D coupling constant, how can=3DA0
I use it=20= =3D to estimate how it changes the relative energies of my=3DA0
catalytic cycle?

Any comments would be =3D appreciated.

Many thanks,
Niels =3D Hansen

=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96= =3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D =3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96= =3D96=3D96=3D96=3D96=3D96=3D96=3D96<=3D /DIV>
dr. Marcel Swart

ICREA researcher=3DA0at
Institut de Qu=3DEDmic= a =3D Computacional
Universitat de Girona

Campus Montilivi
17071 Girona
Catalunya =3D (Spain)

T=3DA0=3DA0+34-972-418359
F=3DA0=3DA0+34-972-418356
E=3DA0=3DA0marcel.swart]![icrea.es=
W=3DA0=3DA0http://iqc.udg.es/~marcel
=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96= =3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D =3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96=3D96= =3D96=3D96=3D96=3D96=3D96=3D96=3D96<=3D /DIV>


=3D

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"Guilherme M Arantes" [dinamica[]webcable.com.br] Hi, A Fletcher-like method uses firts derivatives of your target function wrt the parameter optimized. Simplex and genetic algorhythms (GA) dont. These methods only require functional evaluations. Fletcher-like methods (what one could call 1st-order) do find a local minimum in less iterations or optimization steps than methods not using derivatives, since it is using more information about the parameter space being optimized. Fletcher-like methods are also more expensive. On the other hand Simplex can be usefull/good to find a local minimum, specially if you dont have the derivatives available. GA are good to search for a global minimum (there is no guarantee it will find it, though), but it is usually not very good to go deeper in minima well. A combination of GA+Simplex usually works fine (see for example, PCCP, 2006, 8, 347 - 353). Hope it helps Guilherme > Sent to CCL by: makowskm#chemia.uj.edu.pl > As far as I understand simplex method it still has a good chance to throw > you to any local minimum. You may think of genetic algorithms instead. > > Regards, > Marcin > > > > -- > Dr Marcin Makowski > Jagiellonian University > Department of Theoretical Chemistry > email:makowskm a chemia.uj.edu.pl > or > Kyushu University > email:marcin a cube.kyushu-u.ac.jp> > > > From owner-chemistry@ccl.net Fri Jun 23 05:22:01 2006 From: "Barry Hardy barry.hardy[]tiscalinet.ch" To: CCL Subject: CCL: Last few days to register for workshop activity in Oxford Message-Id: <-31993-060623044721-31890-JSD7rJmIzQWjXFC1GEmRUg(_)server.ccl.net> X-Original-From: Barry Hardy Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Fri, 23 Jun 2006 10:47:35 +0200 Mime-Version: 1.0 Sent to CCL by: Barry Hardy [barry.hardy%x%tiscalinet.ch] We have a couple of final places available at the following workshop in Oxford: Latest Advances in Drug Discovery Design & Planning Methods a Hands-on 5 Day eCheminfo Advanced Training Workshop Week 3-7 July 2006, Chemistry Research Laboratory, Oxford University, Oxford, UK Program: http://barryhardy.blogs.com/cheminfostream/files/eChemProgramOxford06-v7web.pdf More Information: http://echeminfo.colayer.net/COMTY_training Academic discounts are available. We are also holding an Open Seminar & Reception Event at the Chemistry Research Laboratory on 6 July discussing Electronic Lab Notebooks supporting collaborative R&D. It is free to attend and also has a webinar option. More information available at http://www.innovationwell.net/COMTY_ELN best regards Barry Hardy Community of Practice Manager Douglas Connect, Switzerland +41 61 851 0170 Confirmed Participating Organisations in Oxford include: Rescentris, phaseforward informatics, Oxford University, ID Business Solutions, Napp Pharmaceuticals, Applied Biosystems, Diamond Light Source, Infosys, Roche, Elsevier, Said Business School, Begbroke Directorate, Ardenno, Volutio, John Radcliffe Hospital, Oxford Protein Production Facility, Oxonica, CambridgeSoft, MDL, Applied InSilico, Unilever, Prime Minister's Dept. (Malaysia), Food Research Unit (Ghana), KADDB, Mindtree Consulting, Merck, Univ. Pretoria, Siena Biotech, Jerini, St Jude's Children's Res.Hosp., Univ. Nottingham, Univ. Karachi, Organon, Max Planck Institute, ChemBioCenter, Enamine, ACD, Univ. Liverpool, UCD, Liverpool John Moores University, Douglas Connect, Inhibox, Fujitsu, Scitegic, OpenEye, Schrodinger, Umetrics. From owner-chemistry@ccl.net Fri Jun 23 05:57:01 2006 From: "Yi wen Tong yyyy2469.],[.163.com" To: CCL Subject: CCL:G: How to assign G98 outputed d orbital to typical d orbital forms Message-Id: <-31994-060623033157-11506-pkzWBnxFKWBjKsteaQJt3w],[server.ccl.net> X-Original-From: "Yi wen Tong" Date: Fri, 23 Jun 2006 03:31:56 -0400 Sent to CCL by: "Yi wen Tong" [yyyy2469+/-163.com] I calculated ground state of a Cu(II) organometallic complexes with Gaussian98. The orbital analyses from the output file showed that d orbitals from Cu(II) center involved in the bonding between metal and ligand. However, the d orbitals of Cu(II) were given as 7D 0, 7D+1, 7D-1, 7D+2, 7D-2, not the typical dxy, dyz, dxz, dx2-y2, and dz2. Would you like to tell me how to assign the outputed d orbitals of Cu(II), i.e. 7D 0, 7D+1, 7D-1, 7D+2, 7D-2 to the corresponding typical forms, i.e. dxy, dyz, dxz, dx2-y2, and dz2? Any suggestion or comments for this are welcome and appreciated. Thank you in advance. Best regards Dr. Yi-wen Dong yyyy2469-,-163.com From owner-chemistry@ccl.net Fri Jun 23 06:32:01 2006 From: "Orlin Blajiev blajiev[a]vub.ac.be" To: CCL Subject: CCL: DipoleDeriv Message-Id: <-31995-060623060032-11275-bpIXV2T4DnZqxEt+U50tGw..server.ccl.net> X-Original-From: Orlin Blajiev Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 23 Jun 2006 12:00:31 +0200 MIME-Version: 1.0 Sent to CCL by: Orlin Blajiev [blajiev- -vub.ac.be] I would like to thank Douglas J. Fox, Jens Spanget, and David Shobe for the help with this question. Best regards, Orlin -- Orlin Blajiev Department of Metallurgy, Electrochemistry and Materials Science Faculty of Applied Science Vrije Universiteit Brussel Pleinlaan 2, B-1050 Brussels Belgium http://www.vub.ac.be/META/ tel.: 32-(0)2-6293538 fax : 32-(0)2-6293200 From owner-chemistry@ccl.net Fri Jun 23 07:27:00 2006 From: "Mariusz Radon mariusz.radon[-]gmail.com" To: CCL Subject: CCL:G: How to assign G98 outputed d orbital to typical d orbital forms Message-Id: <-31996-060623072419-4627-3Nj2zZwvCfCCfgRczsR8PQ-.-server.ccl.net> X-Original-From: "Mariusz Radon" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 23 Jun 2006 13:24:13 +0200 MIME-Version: 1.0 Sent to CCL by: "Mariusz Radon" [mariusz.radon\a/gmail.com] On 6/23/06, Yi wen Tong yyyy2469.*|*.163.com wrote: > you like to tell me how to assign the outputed d orbitals of Cu(II), i.e. 7D 0, 7D+1, 7D-1, 7D+2, 7D-2 to the > > corresponding typical forms, i.e. dxy, dyz, dxz, dx2-y2, and dz2? Any suggestion or comments for this are welcome Hi, Real spherical harmonics are typically labelled as below (probably also in Gaussian): d+2=dx2-y2 d+1=dxz d0=dz2 d-1=dyz d-2=dxy Take care, Mariusz Radon From owner-chemistry@ccl.net Fri Jun 23 08:29:00 2006 From: "Vincent Wang chem.wang() gmail.com" To: CCL Subject: CCL:G: Electronic embedding calculation Message-Id: <-31997-060623061743-17260-KaY3O9JjCUb0BClTSpjHFw^server.ccl.net> X-Original-From: "Vincent Wang" Date: Fri, 23 Jun 2006 06:17:39 -0400 Sent to CCL by: "Vincent Wang" [chem.wang],[gmail.com] Dear CCLers, I'd like to study some cuprate systems by means of embedded cluster model. But I don't how to set up the input for Gaussian03 and I'd like to ask help from you. Here is a brief description of the model I am looking at. The core of the cluster is dinuclear Cu2O7 unit and this unit is surrounded by ion potentials repesenting the oxygen nearest neighbor cations. The ion potentials are simple pseudopotentials with a net charge but no electrons. These two regions are treated quantum mechanically. And a third layer is composed with arrays of point charges accounting for the Madelung potential. The layer is treated in a classical way. Can this model be implemented in the ONIOM method in Gaussian03 and how should I set up the input? I appreicate any help or comments. Thanks. Vincent email: chem.wang]_[gmail.com From owner-chemistry@ccl.net Fri Jun 23 09:03:01 2006 From: "Georg Lefkidis lefkidis[#]physik.uni-kl.de" To: CCL Subject: CCL:G: AW: G: How to assign G98 outputed d orbital to typical d orbital forms Message-Id: <-31998-060623083357-6672-Yxe8yhqMaVjTJStLIrmSSw]_[server.ccl.net> X-Original-From: "Georg Lefkidis" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 23 Jun 2006 14:33:16 +0200 MIME-Version: 1.0 Sent to CCL by: "Georg Lefkidis" [lefkidis+/-physik.uni-kl.de] Hi, the easiest and safest way is to redo the calculation with the 6D keyword, which forces cartesian d-orbitals, then you would typicaly get MO that can be directly interpreted. If you have saved the checkpoint file than a GUESS=READ keyword will facilitate the convergence. Cheers George --------------------------------------------------------------- Dr. Georg Lefkidis E-mail:lefkidis(at)physik(dot)uni-kl(dot)de University of Kaiserslautern --------------------------------------------------------------- > -----Ursprüngliche Nachricht----- > Von: owner-chemistry_._ccl.net [mailto:owner-chemistry_._ccl.net] > Gesendet: Freitag, 23. Juni 2006 12:30 > An: Lefkidis, Georg > Betreff: CCL:G: How to assign G98 outputed d orbital to typical d > orbital forms > > > Sent to CCL by: "Yi wen Tong" [yyyy2469+/-163.com] > I calculated ground state of a Cu(II) organometallic complexes > with Gaussian98. The orbital analyses from the output > > file showed that d orbitals from Cu(II) center involved in the > bonding between metal and ligand. However, the d > > orbitals of Cu(II) were given as 7D 0, 7D+1, 7D-1, 7D+2, 7D-2, > not the typical dxy, dyz, dxz, dx2-y2, and dz2. Would > > you like to tell me how to assign the outputed d orbitals of > Cu(II), i.e. 7D 0, 7D+1, 7D-1, 7D+2, 7D-2 to the > > corresponding typical forms, i.e. dxy, dyz, dxz, dx2-y2, and dz2? > Any suggestion or comments for this are welcome > > and appreciated. Thank you in advance. > > > Best regards > > Dr. Yi-wen Dong yyyy2469[]163.com> > > > -- > No virus found in this incoming message. > Checked by AVG Free Edition. > Version: 7.1.394 / Virus Database: 268.9.2/373 - Release Date: 22/06/06 > -- No virus found in this outgoing message. Checked by AVG Free Edition. Version: 7.1.394 / Virus Database: 268.9.2/373 - Release Date: 22/06/06 From owner-chemistry@ccl.net Fri Jun 23 10:49:00 2006 From: "Agalya agalya81{}gmail.com" To: CCL Subject: CCL:G: AW: G: How to assign G98 outputed d orbital to typical d orbital forms Message-Id: <-31999-060623103137-28591-nHPyYdWWtxulPztN1lS1Hw~!~server.ccl.net> X-Original-From: Agalya Content-Type: multipart/alternative; boundary="----=_Part_6649_15900634.1151069794514" Date: Fri, 23 Jun 2006 22:36:34 +0900 MIME-Version: 1.0 Sent to CCL by: Agalya [agalya81:-:gmail.com] ------=_Part_6649_15900634.1151069794514 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi, Following is a mapping between the labels used in the Gaussian output and the labels you wish to assign. For 5 d functions: d0 =3D z^2 (really 3z^2-r^2) d+1 =3D xz d-1 =3D yz d+2 =3D x^2 - y^2 d-2 =3D xy With Regards, Agalya ------------------------------------------------------------------- Agalya Email:agalya81]=[gmail.com Tohoku Univeristy, Japan ***************************************************************************= ***** On 6/23/06, Georg Lefkidis lefkidis[#]physik.uni-kl.de < owner-chemistry]=[ccl.net> wrote: > > Sent to CCL by: "Georg Lefkidis" [lefkidis+/-physik.uni-kl.de] > Hi, > > the easiest and safest way is to redo the calculation with the 6D keyword= , > which forces cartesian d-orbitals, then you would typicaly get MO that ca= n > be directly interpreted. If you have saved the checkpoint file than a > GUESS=3DREAD keyword will facilitate the convergence. > > Cheers > George > > > --------------------------------------------------------------- > Dr. Georg Lefkidis > E-mail:lefkidis(at)physik(dot)uni-kl(dot)de > University of Kaiserslautern > --------------------------------------------------------------- > > > > -----Urspr=FCngliche Nachricht----- > > Von: owner-chemistry a ccl.net [mailto:owner-chemistry a ccl.net] > > Gesendet: Freitag, 23. Juni 2006 12:30 > > An: Lefkidis, Georg > > Betreff: CCL:G: How to assign G98 outputed d orbital to typical d > > orbital forms > > > > > > Sent to CCL by: "Yi wen Tong" [yyyy2469+/-163.com] > > I calculated ground state of a Cu(II) organometallic complexes > > with Gaussian98. The orbital analyses from the output > > > > file showed that d orbitals from Cu(II) center involved in the > > bonding between metal and ligand. However, the d > > > > orbitals of Cu(II) were given as 7D 0, 7D+1, 7D-1, 7D+2, 7D-2, > > not the typical dxy, dyz, dxz, dx2-y2, and dz2. Would > > > > you like to tell me how to assign the outputed d orbitals of > > Cu(II), i.e. 7D 0, 7D+1, 7D-1, 7D+2, 7D-2 to the > > > > corresponding typical forms, i.e. dxy, dyz, dxz, dx2-y2, and dz2? > > Any suggestion or comments for this are welcome > > > > and appreciated. Thank you in advance. > > > > > > Best regards > > > > Dr. Yi-wen Dong yyyy2469[]163.com> > > > > > > -- > > No virus found in this incoming message. > > Checked by AVG Free Edition. > > Version: 7.1.394 / Virus Database: 268.9.2/373 - Release Date: 22/06/06 > > > -- > No virus found in this outgoing message. > Checked by AVG Free Edition. > Version: 7.1.394 / Virus Database: 268.9.2/373 - Release Date: 22/06/06 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > > ------=_Part_6649_15900634.1151069794514 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Hi,
 
Following is a  mapping between the labels used in the Gaussian o= utput and the labels 
you wish to assign.

For 5 d functions= :
d0 =3D z^2 (really 3z^2-r^2)
d+1 =3D xz
d-1 =3D yz
d+2 =3D x^= 2 - y^2
d-2 =3D xy

With Regards,
Agalya
-------------------------------------------------------------------
Agalya
Email:agalya81]=[gmail.com
Tohoku Univeristy, Japan
 
**********************************************************************= **********


 
On 6/23/06, = Georg Lefkidis lefkidis[#]physik.uni-kl.de= <owner-chemistry]=[ccl.net= > wrote:
Sent to CCL by: "Georg Lefk= idis" [lefkidis+/-physik.uni-kl.de= ]
Hi,

the easiest and safest way is to redo the calculation with = the 6D keyword,
which forces cartesian d-orbitals, then you would typica= ly get MO that can
be directly interpreted. If you have saved the checkp= oint file than a
GUESS=3DREAD keyword will facilitate the convergence.

Cheers
= George


---------------------------------------------------------= ------
Dr. Georg Lefkidis
E-mail:lefkidis(at)physik(dot)uni-kl(dot)de
University of Kaiserslautern
---------------------------------------= ------------------------


> -----Urspr=FCngliche Nachricht----= -
> Von: owner-chemistry a ccl.net [ma= ilto: owner-chemistry a ccl.net]
> Gesendet: Freitag, 23. Juni 2006 12:30
>= ; An: Lefkidis, Georg
> Betreff: CCL:G: How to assign G98 outputed d = orbital to typical d
> orbital forms
>
>
> Sent to CCL by: "Yi wen= Tong" [yyyy2469+/-163.com]
> I c= alculated ground state of a Cu(II) organometallic complexes
> with Ga= ussian98. The orbital analyses from the output
>
> file showed that d orbitals from Cu(II) center involved in= the
> bonding between metal and ligand. However, the d
>
&g= t; orbitals of Cu(II) were given as 7D 0, 7D+1, 7D-1, 7D+2, 7D-2,
> n= ot the typical dxy, dyz, dxz, dx2-y2, and dz2. Would
>
> you like to tell me how to assign the outputed d orbitals = of
> Cu(II), i.e. 7D 0, 7D+1, 7D-1, 7D+2, 7D-2 to the
>
>= corresponding typical forms, i.e. dxy, dyz, dxz, dx2-y2, and dz2?
> = Any suggestion or comments for this are welcome
>
> and appreciated. Thank you in advance.
>
>
= > Best regards
>
> Dr. Yi-wen Dong    yy= yy2469[]163.com>
>
>
> --
> No virus found in th= is incoming message.
> Checked by AVG Free Edition.
> Version: 7.1.394 / Virus Data= base: 268.9.2/373 - Release Date: 22/06/06
>
--
No virus found = in this outgoing message.
Checked by AVG Free Edition.
Version: 7.1.3= 94 / Virus Database: 268.9.2/373 - Release Date: 22/06/06



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------=_Part_6649_15900634.1151069794514-- From owner-chemistry@ccl.net Fri Jun 23 14:12:00 2006 From: "Igor Schweigert ischweig-.-uci.edu" To: CCL Subject: CCL: Schwartz-like inequality on Coulomb and exchange integrals Message-Id: <-32000-060623135429-32341-qcQqvXOXLkucMGqhMnWLkw() server.ccl.net> X-Original-From: "Igor Schweigert" Content-Type: multipart/alternative; boundary="----=_Part_26477_20075059.1151085235334" Date: Fri, 23 Jun 2006 10:53:55 -0700 MIME-Version: 1.0 Sent to CCL by: "Igor Schweigert" [ischweig[a]uci.edu] ------=_Part_26477_20075059.1151085235334 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi, I wonder if someone knows a reference to a discussion of the inequality between the Coulomb- and exchange-type ERI of two basis functions : (ij|ji) <= (ii|jj) (Mulliken notation) I know I've seen it discussed somewhere but cannot recall where. I've tried Web of Science and Google Scholar searches but to no avail (most matches lead to the Schwartz condition on the four-index ERI). Thanks in advance, Igor ------=_Part_26477_20075059.1151085235334 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi,

I wonder if someone knows a reference to a discussion of the inequality between the Coulomb- and exchange-type ERI of two basis functions :

(ij|ji) <= (ii|jj)  (Mulliken notation)

I know I've seen it discussed somewhere but cannot recall where. I've tried Web of Science and Google Scholar searches but to no avail (most matches lead to the Schwartz condition on the four-index ERI).

Thanks in advance,
Igor



------=_Part_26477_20075059.1151085235334-- From owner-chemistry@ccl.net Fri Jun 23 17:31:00 2006 From: "Paul Hawkins phawkins a eyesopen.com" To: CCL Subject: CCL: Free conformer generators Message-Id: <-32001-060623172607-20743-7RayXS251GqIssaWkmwxDw(~)server.ccl.net> X-Original-From: "Paul Hawkins" Date: Fri, 23 Jun 2006 17:26:03 -0400 Sent to CCL by: "Paul Hawkins" [phawkins|*|eyesopen.com] All, After some fruitless time with Google I turn to the Wisdom of Crowds. Can anyone suggest a free conformer generator that I can download? Any suggestions gratefully accepted. Thanks, Paul. From owner-chemistry@ccl.net Fri Jun 23 18:41:01 2006 From: "Igor Schweigert ischweig- -uci.edu" To: CCL Subject: CCL: Schwartz-like inequality on Coulomb and exchange integrals Message-Id: <-32002-060623183145-15180-y0BoHQIMTg6YJrjtnADDhQ(~)server.ccl.net> X-Original-From: "Igor Schweigert" Content-Type: multipart/alternative; boundary="----=_Part_28585_24107316.1151101898308" Date: Fri, 23 Jun 2006 15:31:38 -0700 MIME-Version: 1.0 Sent to CCL by: "Igor Schweigert" [ischweig%a%uci.edu] ------=_Part_28585_24107316.1151101898308 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Don, Assuming orbitals are real (nonessential constaint), electron repulsion integrals are defined by: (ij|kl) = int dr dr' i(r) j(r) k(r') l(r') / |r-r'| Here, i,j,k,l are "compact" functions of r, most commonly i(r) = i(x,y,z) = x^n y^m z^l * exp ( - a r^2) Intuitively it seems reasonable that the "Coulomb": C = int dr dr' i(r) i(r) j(r') j(r') / |r-r'| is larger than "exchange" X = int dr dr' i(r) j(r) i(r') j(r') / |r-r'| I wonder if a more rigorous statement can be made. Igor On 6/23/06, Don Steiger wrote: > > Hi, > > I don't have the answer for you, but my math is a lot better than my > chemistry. If you can point me to the definition of "Coulomb- and > exchange-type ERI", I will see what I can do. > > Don > > --- "Igor Schweigert ischweig-.-uci.edu" wrote: > > > > > Hi, > > > > I wonder if someone knows a reference to a > > discussion of the inequality > > between the Coulomb- and exchange-type ERI of two > > basis functions : > > > > (ij|ji) <= (ii|jj) (Mulliken notation) > > > > I know I've seen it discussed somewhere but cannot > > recall where. I've tried > > Web of Science and Google Scholar searches but to no > > avail (most matches > > lead to the Schwartz condition on the four-index > > ERI). > > > > Thanks in advance, > > Igor > > > > ------=_Part_28585_24107316.1151101898308 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Don,

Assuming orbitals are real (nonessential constaint), electron repulsion integrals are defined by:

(ij|kl) = int dr dr'  i(r) j(r) k(r') l(r')  /  |r-r'|

Here, i,j,k,l are "compact" functions of r, most commonly

i(r) = i(x,y,z) = x^n y^m z^l * exp ( - a r^2)

Intuitively it seems reasonable that the "Coulomb":

C = int dr dr' i(r) i(r) j(r') j(r') / |r-r'|

is larger than "exchange"

X = int dr dr' i(r) j(r) i(r') j(r') / |r-r'|

I wonder if a more rigorous statement can be made.

Igor
 

On 6/23/06, Don Steiger <don.steiger[#]gmail.com> wrote:
Hi,

I don't have the answer for you, but my math is a lot better than my
chemistry.  If you can point me to the definition of "Coulomb- and
exchange-type ERI", I will see what I can do.

Don

--- "Igor Schweigert ischweig-.-uci.edu" <owner-chemistry[#]ccl.net> wrote:

>
> Hi,
>
> I wonder if someone knows a reference to a
> discussion of the inequality
> between the Coulomb- and exchange-type ERI of two
> basis functions :
>
> (ij|ji) <= (ii|jj)  (Mulliken notation)
>
> I know I've seen it discussed somewhere but cannot
> recall where. I've tried
> Web of Science and Google Scholar searches but to no
> avail (most matches
> lead to the Schwartz condition on the four-index
> ERI).
>
> Thanks in advance,
> Igor
> >

------=_Part_28585_24107316.1151101898308--