From owner-chemistry@ccl.net Fri Mar 25 05:06:00 2011 From: "Toomas Tamm tt-ccl2]^[yki.ttu.ee" To: CCL Subject: CCL: Correctly drawing aromatic compounds Message-Id: <-44220-110325050203-8604-8P/PoGpA6Jg0qXSWnPawmA/a\server.ccl.net> X-Original-From: Toomas Tamm Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Fri, 25 Mar 2011 11:01:54 +0200 Mime-Version: 1.0 Sent to CCL by: Toomas Tamm [tt-ccl2*yki.ttu.ee] On Wed, 2011-03-23 at 23:54 +0100, Radoslaw Kaminski rkaminski.rk]=[gmail.com wrote: > However, I don't really get why do you need such a description? > Distinguishing single and double bonds in aromatic compounds it not so > much useful. Some time ago an organic chemistry professor explained to me that the usual practice of "arrow-pushing" used to explain mechanisms or organic reactions works much better with explicit single and double bonds rather than the physically more correct "ring representation". An arrow pointing at a single bond leads to a double bond at the next step. An arrow pointing away from a double bond leads to a single bond at the next step. An aromatic ring with a circle in it would change into a sequence of single and double bonds when electrons are added or removed, so it is easier to use this represenatation from the start. -- Toomas Tamm e-mail: tt-ccl2 (at) kky . ttu . ee Chair of Inorganic Chemistry voice: INT+372-620-2810 Tallinn University of Technology fax: INT+372-620-2828 Ehitajate tee 5, EE-19086 Tallinn, Estonia http://www.kk.ttu.ee/toomas/ From owner-chemistry@ccl.net Fri Mar 25 06:07:00 2011 From: "Noel M O Boyle baoilleach ~~ gmail.com" To: CCL Subject: CCL: Pre-registration now open for hands-on Open Babel workshop Message-Id: <-44221-110325055148-21245-W/7UtOzAn43SQzrG96a+0Q,+,server.ccl.net> X-Original-From: "Noel M O Boyle" Date: Fri, 25 Mar 2011 05:51:47 -0400 Sent to CCL by: "Noel M O Boyle" [baoilleach^gmail.com] Hello all, Pre-registration is now open for the 2nd Open Babble, a hands-on Open Babel workshop presented by Open Babel developers. This will take place on July 5-6 2011 at the Unilever Centre in the Dept of Chemistry, University of Cambridge, UK. The workshop will start on the afternoon of the 5th July, and finish on the evening of the 6th. The precise topics to be covered will depend on the attendees interests but we anticipate covering topics such as how to get the most from the Open Babel command line applications and the GUI, to writing Python scripts and developing software based on the Open Babel library. Since only 20 places are available, we are running a pre-registration process to select a diverse range of attendees, from novices to expert users, and from both academia and industry. The registration fee will be 70 euro for academics, and 220 euro for industry attendees. This includes one lunch and dinner, but does not include accommodation. We also note that sponsorship opportunities are available. To register your interest in attending, please email openbabble%gmail.com before April 22nd with the following information: Name: _______________ Position: ______________ (e.g. PhD student) Address: ___________________ Email: _________________ Registration fee: 70 euro/220 euro Reason that you should be selected to attend (max three sentences): ___________________________________________________________________________ ___________________________________________________________________________ ___________________________________________________________________________ Topics you would like covered: ____________________________________________ ___________________________________________________________________________ ___________________________________________________________________________ Regards, Noel O'Boyle (On behalf of the Open Babble organisers) From owner-chemistry@ccl.net Fri Mar 25 14:18:00 2011 From: "Tanja van Mourik tanja.vanmourik _ st-andrews.ac.uk" To: CCL Subject: CCL: Theoretical Chemistry Group Conference 2011 Message-Id: <-44222-110325124902-11987-026wGHB4ObVExPEw18/13Q++server.ccl.net> X-Original-From: Tanja van Mourik Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 25 Mar 2011 16:48:37 +0000 MIME-Version: 1.0 Sent to CCL by: Tanja van Mourik [tanja.vanmourik##st-andrews.ac.uk] Dear CCL subscribers, Please see below details on the Theoretical Chemistry Group Conference 2011, to be taken place in Nottingham (UK), 27-29 June 2011. The Theoretical Chemistry Group (TCG), one of the interest groups of the UK's Royal Society of Chemistry, is organising a two-and-a-half day conference which will take place at the University of Nottingham (UK) 27-29 June 2011. The meeting will cover a broad spectrum of theoretical and computational chemistry, including talks by leading international scientists. There will also be a session with talks by final-year postgraduate students from the UK. The following speakers have accepted to give an invited lecture at the Conference: Professor Lorenz Cederbaum (Heidelberg University, Germany), Professor Peter Bolhuis (University of Amsterdam, Netherlands), Professor Markus Meuwly (University of Basel, Switzerland), Professor Christel Marian (University of Duesseldorf, Germany), Professor Jeremy Hutson (University of Durham, UK), Dr William Barford (Oxford University, UK), Professor Fred Manby (University of Bristol, UK), Professor Peter Haynes (Imperial College London, UK) Professor Chris Pickard (University College London, UK) and Professor Jonathan Essex (University of Southampton, UK). Posters and offers of contributed talks are welcome. Final-year UK graduate students are particularly encouraged to present a talk at the Conference. These talks will form an important part of the meeting and the Coulson prize will be awarded for the best graduate student talk. UK graduate students presenting posters will be eligible for a poster prize. The cost of conference registration including a two-night accommodation package is 250 GBP and the cost of conference registration excluding accommodation is 125 GBP. There will be bursaries available for graduate students. Students applying for a bursary should pay the full registration fee and this will be refunded if a bursary is awarded. The deadline for registration for those applying for a student bursary or offering a talk (final-year graduate student or contributed) is 31 March 2011. The deadline for conference registration is 16 May 2011. Please see http://besley.chem.nottingham.ac.uk/RSC/index.html for registration and further details. Best wishes, Tanja -- ================================================================ Tanja van Mourik Senior Lecturer in Chemistry School of Chemistry, University of St. Andrews North Haugh, St. Andrews, Fife KY16 9ST, Scotland (UK) email: tanja.vanmourik~!~st-andrews.ac.uk web: http://chemistry.st-and.ac.uk/staffmember.php?id=tvm The University of St Andrews is a charity registered in Scotland: No SC013532 ================================================================ From owner-chemistry@ccl.net Fri Mar 25 14:52:01 2011 From: "Chun-Yi Sung juneyi1 : yahoo.com.tw" To: CCL Subject: CCL: BSSE with QChem 3.1 Message-Id: <-44223-110325144841-2816-UpOvAv3pUx4OZIgXcZ0gZg,server.ccl.net> X-Original-From: "Chun-Yi Sung" Date: Fri, 25 Mar 2011 14:48:38 -0400 Sent to CCL by: "Chun-Yi Sung" [juneyi1(~)yahoo.com.tw] Dear CCLers: I am trying to calculate BSSE with QChem 3.1, but I am not sure about the correct usage. I'd appreciate if someone can take a look at my input file. The following is an example for Cu+ with CO as ghost atoms. Cu+ is described using SRSC ecp, and CO is described using 6-31G*: $molecule 1 1 Cu 12.017486 12.617699 18.594771 Gh 13.454502 12.888153 16.030625 Gh 12.891277 12.765899 17.014809 $end $rem EXCHANGE B3LYP BASIS mixed ECP gen print_general_basis=true $end $basis Cu 1 srsc **** O 2 6-31G* **** C 3 6-31G* **** $end $ecp Cu srsc **** $end Best, Sung