From owner-chemistry@ccl.net Thu Sep 2 06:35:00 2010 From: "domenico quartarolo quartarolo*unical.it" To: CCL Subject: CCL:G: water excited state optimization Message-Id: <-42661-100902060810-11048-UpOvAv3pUx4OZIgXcZ0gZg*o*server.ccl.net> X-Original-From: "domenico quartarolo" Date: Thu, 2 Sep 2010 06:08:00 -0400 Sent to CCL by: "domenico quartarolo" [quartarolo[-]unical.it] Dear All, I optimized the first excited state of water at TD/B3LYP/6-31+G** with Gaussian09. The point group of the optimized structure is c2v. However I got an imaginary frequency (-2800i). I tried to optimize without symmetry constraints (Symm=pg=C1 or Nosymm) but it doesn't work, the structure retains, during the optimization steps, the initial symetry point group C2v or at least reduce to Cs. Do you have any idea how to optimize the geometry in C1 point group. With Turbomole software I have no imaginary frequency imposing C1 symmetry. Best regards Quartarolo Domenico, Universit della Calabria, Rende Italy From owner-chemistry@ccl.net Thu Sep 2 08:40:00 2010 From: "luca bertini luca.bertini+*+unimib.it" To: CCL Subject: CCL:G: water excited state optimization Message-Id: <-42662-100902083804-4594-RtUHdgPHJRAIkBfWgbV7TA**server.ccl.net> X-Original-From: "luca bertini" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1;format="flowed" Date: Thu, 02 Sep 2010 14:37:56 +0200 MIME-Version: 1.0 Sent to CCL by: "luca bertini" [luca.bertini . unimib.it] Dear Domenico, In my experience, Turbomole is the best code for TDDFT geometry optimization. Anyway, I would try to use a geometry guess without any symmetry, in this way G09 is forced to optimize in C1. Luca Bertini -- Luca Bertini Dipartimento di Biotecnologie e Bioscienze Universita' degli Studi di Milano-Bicocca Piazza della Scienza, 2 20126 Milano, Italy Tel: +39 02 64483438 email: luca.bertini/a\unimib.it On Thu, 2 Sep 2010 06:08:00 -0400 "domenico quartarolo quartarolo*unical.it" wrote: > > Sent to CCL by: "domenico quartarolo" >[quartarolo[-]unical.it] > Dear All, > I optimized the first excited state of water at >TD/B3LYP/6-31+G** with Gaussian09. The point group of the >optimized structure is c2v. However I got an imaginary >frequency (-2800i). I tried to optimize without symmetry >constraints (Symm=pg=C1 or Nosymm) but it doesn't work, >the structure retains, during the optimization steps, the >initial symetry point group C2v or at least reduce to Cs. >Do you have any idea how to optimize the geometry in C1 >point group. With Turbomole software I have no imaginary >frequency imposing C1 symmetry. > > Best regards > > Quartarolo Domenico, Universit della Calabria, Rende >Italy > > > > -= This is automatically added to each message by the >mailing script =- > To recover the email address of the author of the >message, please change > the strange characters on the top line to the /a\ sign. >You can also> > E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or >use> Conferences: >http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: >http://www.ccl.net/chemistry/searchccl/index.shtml> > RTFI: >http://www.ccl.net/chemistry/aboutccl/instructions/ > > From owner-chemistry@ccl.net Thu Sep 2 10:52:00 2010 From: "Harry Monk organometallic%x%chemist.com" To: CCL Subject: CCL:G: Counter ion position Message-Id: <-42663-100902093828-6276-XunOmlIblBAHoklGfeC3+g%server.ccl.net> X-Original-From: "Harry Monk" Date: Thu, 2 Sep 2010 09:38:26 -0400 Sent to CCL by: "Harry Monk" [organometallic-x-chemist.com] Dear CCl's I am working on organometallic complexes that consist of a [CpFeL]+ cation and a [BF4]- anion. How would I construct the input file for 2 ions using Gaussian? Do I need to first optimize the cation to determine where the counterion should be located? Any advice or suggested reading would be greatly appreciated. Thanks, Harry From owner-chemistry@ccl.net Thu Sep 2 16:26:01 2010 From: "Guenter Grethe ggrethe{=}comcast.net" To: CCL Subject: CCL: Call for Applications - CINF-Accelrys Scholarships Message-Id: <-42664-100902155849-13852-w/8woSZc9t4otrb+srIBSQ**server.ccl.net> X-Original-From: "Guenter Grethe" Date: Thu, 2 Sep 2010 15:58:48 -0400 Sent to CCL by: "Guenter Grethe" [ggrethe~!~comcast.net] CINF Scholarship for Scientific Excellence Sponsored by Accelrys The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) funded by Accelrys is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Up to two scholarships valued at $1,000 each will be presented at the 241th ACS National Meeting in Anaheim, CA, March 27 31, 2011. Applicants must be enrolled at a certified college or university, and they will present a poster during the Welcoming Reception of the division on Sunday evening at the National Meeting. Additionally, they will have the option to also show their poster at the Sci-Mix session on Monday night. Abstracts for the poster must be submitted electronically through PACS, the abstract submission system of ACS. To apply, please inform the Chair of the selection committee, Guenter Grethe at ggrethe###comcast.net, that you are applying for a scholarship. Submit your abstract at http://abstracts.acs.org using your ACS ID. If you do not have an ACS ID, follow the registration instructions and submit your abstract for CINF Scholarship for Scientific Excellence. PACS will be open for abstract submissions on August 3, 2010, and close on October 18, 2010. Additionally, please send a 2,000-word abstract describing the work to be presented in electronic form to the Chair of the selection committee by January 31, 2011. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. Winners will be chosen based on contents, presentation and relevance of the poster and they will be announced during the reception. The contents shall reflect upon the students work and describe research in the field of cheminformatics and related sciences. Winning posters will be marked Winner of Accelrys-CINF Scholarship for Scientific Excellence at the poster session. Guenter Grethe Dr. Guenter Grethe 352 Channing Way Alameda, CA 94502-7409 (510) 865-5152 (Home) (510) 333-7526 (Mobile) (510) 865-5152 (Fax) ggrethe###comcast.net From owner-chemistry@ccl.net Thu Sep 2 17:01:01 2010 From: "Olexandr Isayev oxi6]=[case.edu" To: CCL Subject: CCL: 2nd announcement /19th Conference on Current Trends in Computational Chemistry (October 29-30, 2010) Message-Id: <-42665-100902152558-25701-2q6OkDNDGgVgGsaitoS4gw.@.server.ccl.net> X-Original-From: Olexandr Isayev Content-Type: multipart/alternative; boundary=00163630ed9fd64230048f4bc77f Date: Thu, 2 Sep 2010 14:25:44 -0500 MIME-Version: 1.0 Sent to CCL by: Olexandr Isayev [oxi6,case.edu] --00163630ed9fd64230048f4bc77f Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 19th Conference on Current Trends in Computational Chemistry (October 29-30, 2010) Important Date: Registration and abstract submission is *extended until September 21, 2010.= * As suggested by Professor John Pople, several years ago we inaugurated a new tradition for the second decade of our conference. Starting with the 11th CCTCC each meeting is featuring a talk named after eminent computational chemists. This year the ninth presentation in this series wil= l be given by Professor Donald Truhlar from the University of Minnesota, Confirmed Speakers: Benoit R. Champagne, Universit=E9 Notre Dam de la Paix, Belgium James R. Chelikowsky, University of Texas Slawomir J. Grabowski, Euskal Herriko Unibertsitatea, Spain Robert J. Harrison, Oak Ridge National Laboratory Martin Head-Gordon, University of California Berkeley Marc C. Nicklaus, National Cancer Institute Jozef Noga, Comenius University, Slovakia Karlheintz Schwarz, Technische Universitat Wien, Austria Sakaki Shigeyoshi, University of Kyoto, Japan Sergei Tretiak, Los Alamos National Laboratory Donald Truhlar, University of Minnesota Angela K. Wilson, University of North Texas Venue: As usual the conference will be held at the Hilton Jackson Hotel, Jackson, Mississippi (USA). All details about registration, abstracts and housing may be found at http://cctcc.icnanotox.org Questions? Email us at cctcc{=}icnanotox.org Please also feel free to forward this invitation to other potentially interested colleagues. We look forward to seeing you in Jackson this Fall! On behalf of the Organizing Committee, Olexandr Isayev ________________________________ Olexandr Isayev, Ph.D. Department of Chemistry Case Western Reserve University 10900 Euclid Avenue Cleveland, OH 44106-7078 USA Phone: 769 218-9812 Fax: 216 368-3006 http://olexandrisayev.com --00163630ed9fd64230048f4bc77f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 19th Conference on Current Trends in Computational Chemistry
(October 2= 9-30, 2010)

Important Date:
Registration and abstract submission= is extended until September 21, 2010.

As suggested by Professor John Pople,=20 several years ago we inaugurated
a new tradition for=A0 the second deca= de=20 of our conference. Starting with the
11th CCTCC each meetin= g is featuring=A0 a talk named after eminent
computational chemists. Th= is year the ninth presentation in this series will
be given b= y Professor Donald Truhlar from the University of Minnesota,

= Confirmed Speakers:
Benoit R. Champagne, Universit=E9 Notre Dam de la Pa= ix, Belgium
James R. Chelikowsky, University of Texas
Slawomir J. Grabowski, Euskal = Herriko Unibertsitatea, Spain
Robert J. Harrison, Oak Ridge National Lab= oratory
Martin Head-Gordon, University of California Berkeley
Marc C.= Nicklaus, National Cancer Institute
Jozef Noga, Comenius University, Slovakia
Karlheintz Schwarz, Technische= Universitat Wien, Austria
Sakaki Shigeyoshi, University of Kyoto, Japan=
Sergei Tretiak, Los Alamos National Laboratory
Donald Truhlar, Unive= rsity of Minnesota
Angela K. Wilson, University of North Texas

Venue:
As usual the c= onference will be held at the Hilton Jackson Hotel, Jackson, Mississippi (U= SA).

All details about registration, abstracts and housing may be fo= und at http://cctcc.icnanotox.org

Questions? Email us at cctcc{=}icnanotox.org

Pleas= e also feel free to forward this invitation to other potentially interested= colleagues.

We look forward to seeing you in Jackson this Fall!

On behalf of the= Organizing Committee,
Olexandr Isayev


________= ________________________
Olexandr Isayev, Ph.D.
=A0
Department of Chemistry
Case Western Reserve University
10900 Euclid Avenue
Cleveland, OH 441= 06-7078 USA

Phone:=A0=A0 769 218-9812
Fax:=A0 =A0 =A0=A0 216 368-= 3006

http:/= /olexandrisayev.com



--00163630ed9fd64230048f4bc77f-- From owner-chemistry@ccl.net Thu Sep 2 17:35:00 2010 From: "Thomas Manz thomasamanz*_*gmail.com" To: CCL Subject: CCL:G: Counter ion position Message-Id: <-42666-100902165146-5947-g1+awv9xGYHVSQVScouMSA%%server.ccl.net> X-Original-From: Thomas Manz Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 2 Sep 2010 16:51:37 -0400 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz%gmail.com] Harry, My PhD work involved studying half-metallocene Ti and Zr complexes with structures similar to the ion pair type you mentioned. The following two papers describe how to model the reactivity of these systems using steric and energetic descriptors to construct quantitative structure-activity relationships. I'm sure you will find them very useful. Manz, T. A.; Phomphrai, K.; Medvedev, G.; Krishnamurthy, B. B.; Sharma, S.; Haq, J.; Novstrup, K. A.; Thomson, K. T.; Delgass, W. N.; Caruthers, J. M.; and Abu-Omar, M. M. "Structure-activity correlation in titanium single-site olefin polymerization catalysts containing mixed cyclopentadienyl/aryloxide ligation," J. Am. Chem. Soc. (2007), Vol. 129, pp. 3776-3777. Manz, T. A.; Sharma, S.; Phomphrai, K.; Novstrup, K. A.; Fenwick, A. E.; Fanwick, P. E.; Medvedev, G. A.; Abu-Omar, M. M.; Delgass, W. N.; Thomson, K. T.; and Caruthers, J. M. "Quantitative Effects of Ion Pairing and Sterics on Chain Propagation Kinetics for 1-Hexene Polymerization Catalyzed by Mixed Cp '/ArO Complexes," Organometallics (2008), Vol. 27, pp. 5504-5520. As an aside, I notice you are studying the [BF4]- anion, which is known to bind extremely tightly to the cation. The [BF4]- anion is not used experimentally for these types of complexes, because its tight binding deactivates the catalytic metal site. Unless you have a compelling reason to do otherwise, I strongly recommend you use the [MeB(C6F5)3]- anion in your model system, which is what experimentalists and theoreticians commonly use. Sincerely, Tom Manz On Thu, Sep 2, 2010 at 9:38 AM, Harry Monk organometallic%x%chemist.com wrote: > > Sent to CCL by: "Harry  Monk" [organometallic-x-chemist.com] > Dear CCl's > > I am working on organometallic complexes that consist of a [CpFeL]+ cation and a [BF4]- anion. How would I construct the input file for 2 ions using Gaussian? Do I need to first optimize the cation to determine where the counterion should be located? Any advice or suggested reading would be greatly appreciated. > > Thanks, Harry>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > >