From owner-chemistry@ccl.net Thu Feb 16 03:13:01 2006 From: "Eduardo Lemos de Sa edulsa]^[mkem.uu.se" To: CCL Subject: CCL: Optimisation of structure of gold surface Message-Id: <-30906-060216023754-28673-gDlegs7WHYIiIpFQHKfOag(-)server.ccl.net> X-Original-From: Eduardo Lemos de Sa Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 16 Feb 2006 08:37:26 +0100 MIME-Version: 1.0 Sent to CCL by: Eduardo Lemos de Sa [edulsa ~ mkem.uu.se] Dear Noel Unfortunately, I do not have material concerning to optimisation of the geometry of a gold surface, but I can get easily (if you want) experimental crystallographic data for this. Please, let me know if you want. My best wishes Eduardo Dr N. O Boyle no228#,#cam.ac.uk wrote: >Sent to CCL by: "Dr N. O'Boyle" [no228 * cam.ac.uk] >Dear CCLers, > >Does anyone know of any published studies containing an optimisation of the >geometry of a gold surface, represented by a cluster model (*not* an >infinite plane)? > >Regards, > Noel O'Boyle.> > > > > -- Eduardo Lemos de Sa Materials Chemistry Department - Uppsala University (Licensed by Departamento de Quimica - Universidade Federal do Parana) edulsa#mkem.uu.se or edulsa#quimica.ufpr.br phone: ++46 (18) 471 3747 From owner-chemistry@ccl.net Thu Feb 16 05:04:00 2006 From: "S.I.Gorelsky gorelsky%a%stanford.edu" To: CCL Subject: CCL: Lowdin and Mulliken population Message-Id: <-30907-060216050224-26425-Bx7LHZKrYplRh97PuYnusA!A!server.ccl.net> X-Original-From: "S.I.Gorelsky" Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Thu, 16 Feb 2006 02:02:15 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: "S.I.Gorelsky" [gorelsky**stanford.edu] Just to "drive the nail home" Here is the summary of the carbon atom charge in the CO2 molecule Basis Set (X) ---------------------------------------------------------- 6-31G* 6-31+G* 6-311G* 6-311+G* 6-311+(3df) TZVP ---------------------------------------------------------- MPA 0.63 0.66 0.50 0.46 1.03 0.55 LPA 0.20 0.35 -0.06 0.09 -0.46 0.24 NPA 1.04 1.04 1.00 0.99 1.02 0.95 Of course, the oxygen charges are -q(carbon) * 0.5 All basis sets were set to use 5D polarization functions. Calculations are performed at B3LYP/X //B3LYP/6-311G* level. As can be seen from the Table above, LPA(Lowdin)-derived charge show great variation and indeed sometimes produce the "counter-intuitive" charge distribution (the negative charge on the carbon atom instead of the oxyhen atoms). Regarding statements such as "MPA-derived atomic charges are too ionic", it can be stated from the data above that MPA-derived atomic charges are no more ionic than NPA-derived atomic charges. Regards, Sergey Gorelsky ---------------------------------------------------------------- Dr S.I. Gorelsky, Department of Chemistry, Stanford University Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA Phone: (650) 723-0041. Fax: (650) 723-0852. ---------------------------------------------------------------- From owner-chemistry@ccl.net Thu Feb 16 15:41:00 2006 From: "Debasis Sengupta dxs]~[cfdrc.com" To: CCL Subject: CCL:G: printing Fock matrix in Gaussian Message-Id: <-30908-060214183226-31654-Foy99yWXeI5Dgco2QUWZUg]|[server.ccl.net> X-Original-From: Debasis Sengupta Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Tue, 14 Feb 2006 16:07:41 -0600 MIME-Version: 1.0 Sent to CCL by: Debasis Sengupta [dxs . cfdrc.com] Could anybody tell me how to print Fock matrix in Gaussian? Thanks Debasis From owner-chemistry@ccl.net Thu Feb 16 16:16:01 2006 From: "Jim Kress ccl_nospam-*-kressworks.com" To: CCL Subject: CCL: Optimisation of structure of gold surface Message-Id: <-30909-060216141403-31058-er21KhxPt4ByONE83aa9bw|,|server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 16 Feb 2006 14:13:55 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam.*_*.kressworks.com] Try this and references contained therein: http://pubs.acs.org/cgi-bin/article.cgi/jacsat/2005/127/i23/pdf/ja0509230.pd f Jim > -----Original Message----- > From: Eduardo Lemos de Sa edulsa]^[mkem.uu.se > [mailto:owner-chemistry*_*ccl.net] > Sent: Thursday, February 16, 2006 3:29 AM > To: Kress, Jim > Subject: CCL: Optimisation of structure of gold surface > > Sent to CCL by: Eduardo Lemos de Sa [edulsa ~ mkem.uu.se] Dear Noel > > Unfortunately, I do not have material concerning to > optimisation of the geometry of a gold surface, but I can get > easily (if you want) experimental crystallographic data for > this. Please, let me know if you want. > > My best wishes > > Eduardo > Dr N. O Boyle no228#,#cam.ac.uk wrote: > > >Sent to CCL by: "Dr N. O'Boyle" [no228 * cam.ac.uk] Dear CCLers, > > > >Does anyone know of any published studies containing an > optimisation of > >the geometry of a gold surface, represented by a cluster > model (*not* > >an infinite plane)? > > > >Regards, > > Noel O'Boyle.> > > > > > > > > > > > -- > Eduardo Lemos de Sa > Materials Chemistry Department - Uppsala University (Licensed > by Departamento de Quimica - Universidade Federal do Parana) > edulsa]-[mkem.uu.se or edulsa]-[quimica.ufpr.br > phone: ++46 (18) 471 3747 > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, > please change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > > From owner-chemistry@ccl.net Thu Feb 16 17:15:00 2006 From: "Kirkpatrick, James james.kirkpatrick++imperial.ac.uk" To: CCL Subject: CCL:G: [Bad Mail] RE: G: printing Fock matrix in Gaussian Message-Id: <-30910-060216141403-12345-DVMxo+VvKt/9Yf3LRP6dkQ##server.ccl.net> X-Original-From: "Kirkpatrick, James" Date: Thu, 16 Feb 2006 21:19:01 -0000 Sent to CCL by: "Kirkpatrick, James" [james.kirkpatrick(-)imperial.ac.uk] IOp(5/33=3D4) prints every matrix operation -----Original Message----- From: Debasis Sengupta dxs]~[cfdrc.com [mailto:owner-chemistry#ccl.net] Sent: Thu 16/02/2006 20:49 To: Kirkpatrick, James Subject: CCL:G: printing Fock matrix in Gaussian Sent to CCL by: Debasis Sengupta [dxs . cfdrc.com] Could anybody tell me how to print Fock matrix in Gaussian? Thanks Debasis [jkl#ccl.net removed the winmail.dat attachment from the original message] From owner-chemistry@ccl.net Thu Feb 16 21:23:00 2006 From: "Nuno A. G. Bandeira nuno.bandeira*ist.utl.pt" To: CCL Subject: CCL: Lowdin and Mulliken population Message-Id: <-30911-060216212215-11333-SvKBXgkL+JJVX8o0YDeVGg..server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Date: Thu, 16 Feb 2006 21:22:10 -0500 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira_+_ist.utl.pt] S.I.Gorelsky gorelsky%a%stanford.edu wrote: > > Basis Set (X) > ---------------------------------------------------------- > 6-31G* 6-31+G* 6-311G* 6-311+G* 6-311+(3df) TZVP > ---------------------------------------------------------- > MPA 0.63 0.66 0.50 0.46 1.03 0.55 > LPA 0.20 0.35 -0.06 0.09 -0.46 0.24 > NPA 1.04 1.04 1.00 0.99 1.02 0.95 > > Regarding statements such as "MPA-derived atomic charges are too ionic", > it can be stated from the data above that MPA-derived atomic charges are > no more ionic than NPA-derived atomic charges. Indeed, but if you had read the article I recommended you could see that that particular statement is in fact made by the authors as a conclusion to their study. Hirshfeld and Voronoi charges are in this respect much more realistic and less inflated. NPA charges, as you can see, have the advantage of being considerably insensitive to basis set variation. They are still nevertheless too ionic if you take into account differences in electronegativity. I also performed my own calculation on CO2 which yielded the following: BLYP/STO-TZ2P/frozen [He] shell : charge on C Hirshfeld +0.321 Multipole charge analysis +0.534 Voronoi deformation charge +0.369 Hirshfeld charge partitioning is conceptually simple and is my personal choice. Regards, -- 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 a IST,Lisbon --