From owner-chemistry@ccl.net Wed Feb 15 01:22:00 2006 From: "Fuji yama yamafuji6_-_yahoo.com" To: CCL Subject: CCL: NMR database Message-Id: <-30897-060214234047-24260-pFAm+HJLwztDhjGRx1Kxog|,|server.ccl.net> X-Original-From: "Fuji yama" Date: Tue, 14 Feb 2006 23:40:45 -0500 Sent to CCL by: "Fuji yama" [yamafuji6-x-yahoo.com] Hello All, I wanted to compare the NMR of some of the ligands. Can any one tell me where can I find the NMR database (Both Theoretical and Experimental). Is there any user friendly software on windows platform to calculate the Proton, 13C and 2D NMR? Thank you very much. Sincerely, Fuji. From owner-chemistry@ccl.net Wed Feb 15 03:29:00 2006 From: "Jesus Rodriguez-Otero qftjesus|,|usc.es" To: CCL Subject: CCL: Second Circular ESPA 2006 Message-Id: <-30898-060214135538-5207-BoVsgg13txNRVxSU8Bc2fQ]![server.ccl.net> X-Original-From: Jesus Rodriguez-Otero Content-Type: multipart/alternative; boundary="----=_Part_2871_28865789.1139939542415" Date: Tue, 14 Feb 2006 18:52:22 +0100 MIME-Version: 1.0 Sent to CCL by: Jesus Rodriguez-Otero [qftjesus++usc.es] ------=_Part_2871_28865789.1139939542415 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline ******************* SECOND CIRCULAR ******************* ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2006) Santiago de Compostela, Spain July 18-21, 2006 Dear Colleague: Registration for the conference is now open through the ESPA 2006 website a= t http://www.usc.es/gdrq/ESPA2006/index.htm As indicated in the first circular, the aim of this conference is to gather researchers from all over the world working in the field of Theoretical and Computational Chemistry as well as in related fields in Inorganic, Organic, Physical Chemistry, and Biochemistry. The conference is especially interesting for the Spanish community because it facilitates the interaction and exchange of knowledge among their research groups, as well as the interaction with well-known scientist from abroad. List of invited speakers: F. Javier Aoiz (Universidad Complutense de Madrid, Spain) Rosa Caballol (Universitat Rovira i Virgili, Spain) David Farrelly (Utah State University, USA) Gernot Frenking (Philipps Universit=E4t Marburg, Germany ) Martin Head-Gordon (University of California at Berkeley, USA) William L. Hase (Texas Tech University, USA) Rainer Herges (Christian-Albrechts-Universit=E4t Kiel, Germany) Antonio Largo (Universidad de Valladolid, Spain) Ricardo Mosquera (Universidade de Vigo, Spain) Enrique Sanchez Marcos (Universidad de Sevilla, Spain) Ferran Sanz (Universitat Pompeu Fabra, Spain) George Schatz (Northwestern University, USA) Zorka Smedarchina (Steacie Institute for Molecular Sciences, Otawa, Canada) Walter Thiel (Max-Planck-Institut f=FCr Kohlenforschung , Germany) Manuel Ya=F1ez (Universidad Aut=F3noma de Madrid, Spain) Best regards, Organising committee, Saulo V=E1zquez, Jes=FAs Rodr=EDguez-Otero, Berta Fern=E1ndez, Enrique Cabaleiro-Lago, Antonio Fern=E1ndez-Ramos, Emilio Mart=EDnez-N=FA=F1ez, Angeles Pe=F1a-Gall= ego, Miguel A. R=EDos ------------------------------------------------------------ Secretary Electronic Structure: Principles and Applications - ESPA2006 Departamento de Qu=EDmica F=EDsica Facultade de Qu=EDmica Avda. das Ciencias, s/n Universidade de Santiago de Compostela 15782 Santiago de Compostela Spain Fax: +34 981 595012 phone: +34 981 563100 ext. 14211 / 14377 http://www.usc.es/gdrq/ESPA2006/index.htm ------=_Part_2871_28865789.1139939542415 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
*******************
SECOND CIRCUL= AR
*******************

ELECTRONIC STRUCTURE: PRINCIPLES AND APPLI= CATIONS (ESPA 2006)

Santiago de Compostela, Spain
July 18-21, 200= 6

Dear Colleague:

Registration for the conference is now open = through the ESPA 2006 website at
http://www.usc.es/gdrq/ESPA2006/index.htm

As indi= cated in the first circular, the aim of this conference is to gather
researchers from all over the world working in the field of Theoretical= and
Computational Chemistry as well as in related fields in Inorganic, = Organic,
Physical Chemistry, and Biochemistry. The conference is especia= lly interesting
for the Spanish community because it facilitates the interaction and ex= change
of knowledge among their research groups, as well as the interact= ion with
well-known scientist from abroad.

List of invited speake= rs:
F. Javier Aoiz (Universidad Complutense de Madrid, Spain)
Rosa Cabal= lol (Universitat Rovira i Virgili, Spain)
David Farrelly (Utah State Uni= versity, USA)
Gernot Frenking (Philipps Universit=E4t Marburg, Germany )
Martin Head-Gordon (University of California at Berkeley, USA)
Willi= am L. Hase (Texas Tech University, USA)
Rainer Herges (Christian-Albrech= ts-Universit=E4t Kiel, Germany)
Antonio Largo (Universidad de Valladolid= , Spain)
Ricardo Mosquera (Universidade de Vigo, Spain)
Enrique Sanchez Marco= s (Universidad de Sevilla, Spain)
Ferran Sanz (Universitat Pompeu Fabra,= Spain)
George Schatz (Northwestern University, USA)
Zorka Smedarchin= a (Steacie Institute for Molecular Sciences, Otawa, Canada)
Walter Thiel (Max-Planck-Institut f=FCr Kohlenforschung , Germany)
M= anuel Ya=F1ez (Universidad Aut=F3noma de Madrid, Spain)


Best reg= ards,

Organising committee,
Saulo V=E1zquez, Jes=FAs Rodr=EDguez-= Otero, Berta Fern=E1ndez, Enrique Cabaleiro-Lago,
Antonio Fern=E1ndez-Ramos, Emilio Mart=EDnez-N=FA=F1ez, Angeles Pe=F1a-= Gallego, Miguel A.
R=EDos



-------------------------------= -----------------------------
Secretary
Electronic Structure: Princip= les and Applications - ESPA2006
Departamento de Qu=EDmica F=EDsica
Facultade de Qu=EDmica
Avda. d= as Ciencias, s/n
Universidade de Santiago de Compostela
15782 Santiag= o de Compostela
Spain
Fax: +34 981 595012
phone: +34 981 563100 ex= t. 14211 / 14377
http://www.usc.es= /gdrq/ESPA2006/index.htm




------=_Part_2871_28865789.1139939542415-- From owner-chemistry@ccl.net Wed Feb 15 04:20:01 2006 From: "Noel O Boyle no228%%cam.ac.uk" To: CCL Subject: CCL: NMR database Message-Id: <-30899-060215041901-31977-KJOdXVkl4zqCQ5ozch2dxg,,server.ccl.net> X-Original-From: "Noel O'Boyle" Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Wed, 15 Feb 2006 09:18:38 +0000 Mime-Version: 1.0 Sent to CCL by: "Noel O'Boyle" [no228~!~cam.ac.uk] You may be interested in www.nmrshiftdb.org. On Wed, 2006-02-15 at 01:26 -0500, Fuji yama yamafuji6_-_yahoo.com wrote: > Sent to CCL by: "Fuji yama" [yamafuji6-x-yahoo.com] > Hello All, > I wanted to compare the NMR of some of the ligands. Can any one tell me where can I find the NMR database (Both Theoretical and Experimental). Is there any user friendly software on windows platform to calculate the Proton, 13C and 2D NMR? Thank you very much. > Sincerely, > Fuji.> > > From owner-chemistry@ccl.net Wed Feb 15 05:54:00 2006 From: "Pedro Salvador pedro.salvador||udg.es" To: CCL Subject: CCL:G: Lowdin and Mulliken population Message-Id: <-30900-060214131005-20582-rNRnCFiiyV7ZwWtS63fJ2Q-*-server.ccl.net> X-Original-From: Pedro Salvador Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 14 Feb 2006 17:50:42 +0100 MIME-Version: 1.0 Sent to CCL by: Pedro Salvador [pedro.salvador ~~ udg.es] Dear Ding It has been recently pointed out that Lowdin Populations are not always rotationally invariant (Mayer I, CPL 393 209 (2004) ) The problems may appear when using cartesian 6d or10f primitive functions. Your findings may not be related to this fact, but it'd be worth to check whether the calculation uses 5d or 6d and what is the effect of using one of the other. Hope it helps Pedro XunLei Ding dxl a ustc.edu.cn wrote: >Sent to CCL by: "XunLei Ding" [dxl+*+ustc.edu.cn] >Dear Sir, > >Data using 6-311+G(3df) and cc-pvtz are list below. >It is true, as you told me, that Mulliken depend much on the basis sets. >But the biggest question is: Lowdin always give the opposite values. >I don't think it is due to basis depending. > >Thank you very much! > >Yours, >Ding > >cc-pvtz > NBO Mulliken Lowdin >C charge 0.91 0.31 -0.54 >O charge -0.45 -0.15 0.27 > >6311 > NBO Mulliken Lowdin >C charge 0.96 1.01 -0.47 >O charge -0.47 -0.50 0.23 > > > >In your mail: > > >>From: "S.I.Gorelsky gorelsky[]stanford.edu" >>Reply-To: "CCL Subscribers" >>To: "Xunlei, Ding " >>Subject: CCL:G: Lowdin and Mulliken population >>Date:Sun, 12 Feb 2006 22:38:13 -0500 >> >>Sent to CCL by: "S.I.Gorelsky" [gorelsky|-|stanford.edu] >> >>This is hardly surprising: you are using the 6-311+G(3df) basis set and >>MPA charges(populations) derived from calculations with diffuse(+) >>functions are bound to fail. For more details, you can check the AOMix >>manual, pages 7 and 57 (http://www.sg-chem.net/aomix). >> >> My recommendation: try to run your calculation with the TZVP basis set. >>Then both MPA and LPA should give you the reasonable numbers. >> >>Regards, >> >>S.G. >> >>On Sun, 12 Feb 2006, Ding Xunlei ding . sissa.it wrote: >> >> >> >>>Sent to CCL by: Ding Xunlei [ding#sissa.it] >>>Dear All, >>> >>>Using Gaussian03 with the input file below, we can get the Mulliken and >>>Lowdin charge populations on CO2 molecule. But the results are totally >>>opposite, as: >>> >>> Mulliken atomic charges: >>> 1 C 1.006159 (lose electrons) >>> 2 O -0.503080 >>> 3 O -0.503080 >>> Lowdin Atomic Charges: >>> 1 C -0.465607 (get electrons?) >>> 2 O 0.232804 >>> 3 O 0.232804 >>> >>>Why? >>>Thank you! >>> >>>Yours, >>>Ding >>> >>>#pbepbe/6-311+G(3df) opt iop(6/80=1) >>> >>>mp2 >>> >>>0 1 >>>C >>>O 1 1.16 >>>O 1 1.16 2 180.0> >>> >>> >>> >>> >>---------------------------------------------------------------- >> 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 Wed Feb 15 08:07:00 2006 From: "J.Aires de Sousa jas]|[fct.unl.pt" To: CCL Subject: CCL: NMR database Message-Id: <-30901-060215070359-19829-Je68ZFlBuSTYPl7uu8GMdQ{=}server.ccl.net> X-Original-From: "J.Aires de Sousa" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 15 Feb 2006 11:12:07 +0000 MIME-Version: 1.0 Sent to CCL by: "J.Aires de Sousa" [jas]_[fct.unl.pt] SPINUS can make fast predictions of 1H NMR spectra from the structure. A web interface is available at www2.chemie.uni-erlangen.de/services/spinus www.dq.fct.unl.pt/spinus -- Dr. Joao Aires de Sousa Departamento de Quimica, Faculdade de Ciencias e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal Email: jas__?at?__fct.unl.pt Fuji yama yamafuji6_-_yahoo.com wrote: > Sent to CCL by: "Fuji yama" [yamafuji6-x-yahoo.com] > Hello All, > I wanted to compare the NMR of some of the ligands. Can any one tell me where can I find the NMR database (Both Theoretical and Experimental). Is there any user friendly software on windows platform to calculate the Proton, 13C and 2D NMR? Thank you very much. > Sincerely, > Fuji.> > > > > From owner-chemistry@ccl.net Wed Feb 15 08:57:00 2006 From: "XunLei Ding dxl{=}ustc.edu.cn" To: CCL Subject: CCL: Lowdin and Mulliken population Message-Id: <-30902-060215082637-8432-Sw5dK4FzV/WR+ShAlIIT1A##server.ccl.net> X-Original-From: "XunLei Ding" Content-Type: text/plain Date: Wed, 15 Feb 2006 20:20:00 +0800 Sent to CCL by: "XunLei Ding" [dxl_+_ustc.edu.cn] Dear all, Some people have replied my questions on populations. Thank you very much, and I will collected them to give a summary after more discussion. I have another question. For plane-wave basis set, which population is more suitable? I have found works in which plane-wave are used and the populations by Lowdin or Mulliken methods are given. Yours sincerely, Ding From owner-chemistry@ccl.net Wed Feb 15 09:59:01 2006 From: "rbross#%#mmm.com" To: CCL Subject: CCL: 2006 Industrial Fluid Properties Simulation Challenge ... Message-Id: <-30903-060214181735-28629-DTtrD+KcA25SOtUczIMz/w\a/server.ccl.net> X-Original-From: rbross]![mmm.com Content-type: text/plain; charset=US-ASCII Date: Tue, 14 Feb 2006 15:29:10 -0600 MIME-Version: 1.0 Sent to CCL by: rbross^_^mmm.com Dear Colleagues, The Industrial Fluid Properties Simulation Collective (http://ifpsc.org or http://fluidproperties.org) would like to call your attention to a couple of subjects. First of all, we are finalizing the problem sets for 2006 Industrial Fluid Properties Simulation Challenge, and we are seeking your input. The problems in this, the third, Challenge are focused on transferability. We challenge those that create and develop methods for property prediction in industry, academia, and the government laboratories to demonstrate the capabilities of their methods to make predictions for materials, properties, and state points that differ from those used in the original parameterization or "learning set" of their models. On our web site we have posted generic descriptions of four challenge problems designed to test transferability. Please read the problem descriptions and complete a brief online survey to give us your feedback. We will use your feedback to select and improve upon a subset of the proposals to set the 2006 challenge problem(s) to be announced during the last week of March (at the ACS National Meeting in Atlanta and online at our web site). The problem proposals are here: http://fluidproperties.org/challenge/2006proposals.html The online survey to provide feedback is here: http://www.surveymonkey.com/s.asp?u=35161747608 Secondly, as we have probably mentioned to you before, the IFPSC has been developing a vision statement and strategic document to describe where we want to go and how we plan to get there. It was made public last fall. Since then we have received feedback from many individuals, and we have tried to incorporate their feedback, where appropriate, into a second draft of the strategic document that we made public this week. Please take a look at the document again (or for the first time) and let us know what you think. It is available here: http://fluidproperties.org/Vision-and-Strategic-Plan-5-Feb-06.pdf Sincerely, The IFPSC organizing committee The IFPSC is an industry-led initiative aimed at promoting and encouraging the development of techniques for the prediction of industrially-relevant fluid properties. The activities of the group are supported by the Computational Molecular Science and Engineering Forum (CoMSEF) of the American Institute of Chemical Engineers (AIChE), the Computational Chemistry (COMP) and Physical Chemistry (PHYS) divisions of the American Chemical Society (ACS), The Dow Chemical Company, BP Amoco, NIST, Case Scientific, ExxonMobil, Mitsubishi Chemical, 3M Company, and DuPont. From owner-chemistry@ccl.net Wed Feb 15 10:34:00 2006 From: "Dr N. O Boyle no228#,#cam.ac.uk" To: CCL Subject: CCL: Optimisation of structure of gold surface Message-Id: <-30904-060215095759-9281-/XpCIFhiSbd64I78zd8lHw*o*server.ccl.net> X-Original-From: "Dr N. O'Boyle" Content-Type: text/plain; format=flowed; charset=ISO-8859-1 Date: 15 Feb 2006 14:20:21 +0000 Mime-Version: 1.0 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. From owner-chemistry@ccl.net Wed Feb 15 12:29:00 2006 From: "Wayne Steinmetz WES04747^^^pomona.edu" To: CCL Subject: CCL:G: NMR database Message-Id: <-30905-060215120926-30344-3Nj2zZwvCfCCfgRczsR8PQ__server.ccl.net> X-Original-From: "Wayne Steinmetz" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 15 Feb 2006 09:07:44 -0800 MIME-Version: 1.0 Sent to CCL by: "Wayne Steinmetz" [WES04747-*-pomona.edu] SDBS (http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi) maintains an excellent database of spectra. For calculations, the gold standard is Gaussian. However, I have found that the current version of Spartan does an excellent job of calculating carbon-13 and proton chemical shifts for medium-sized organic molecules. Wayne E. Steinmetz Carnegie Professor of Chemistry Woodbadge Course Director Chemistry Department Pomona College 645 North College Avenue Claremont, California 91711-6338 USA phone: 1-909-621-8447 FAX: 1-909-707-7726 Email: wsteinmetz.:.pomona.edu WWW: pages.pomona.edu/~wsteinmetz -----Original Message----- > From: owner-chemistry.:.ccl.net [mailto:owner-chemistry.:.ccl.net] Sent: Tuesday, February 14, 2006 10:29 PM To: Wayne Steinmetz Subject: CCL: NMR database Sent to CCL by: "Fuji yama" [yamafuji6-x-yahoo.com] Hello All, I wanted to compare the NMR of some of the ligands. Can any one tell me where can I find the NMR database (Both Theoretical and Experimental). Is there any user friendly software on windows platform to calculate the Proton, 13C and 2D NMR? Thank you very much. Sincerely, Fuji.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt------------------------------------------------------------- This message has been scanned by Postini anti-virus software.