From owner-chemistry@ccl.net Wed Jan 3 08:01:01 2007 From: "soumya s soumya_samineni_._rediffmail.com" To: CCL Subject: CCL: G03:freq calculations Message-Id: <-33321-070103024901-13529-WoKUWJBQMOd5BtJBRK0JtQ+*+server.ccl.net> X-Original-From: "soumya s" Date: Wed, 3 Jan 2007 02:48:57 -0500 Sent to CCL by: "soumya s" [soumya_samineni-x-rediffmail.com] Dear people, Naive question ... sry. I try to run a freq calculation on porphyrin %nproc=8 %mem=8MW opt freq b3lyp/6-31g* nosymm 0 1 ....... ........ and the frequency calculation took almost 10hrs (is this resonable!!).. how can i make the calculations run better (other than increasing the no. of procs..) thanx in advance From owner-chemistry@ccl.net Wed Jan 3 08:57:00 2007 From: "andras.borosy*|*givaudan.com" To: CCL Subject: CCL: Speed with Pulay convergence? Message-Id: <-33322-070103085216-30231-6wa79u2VLcK9zYAqAAQsig###server.ccl.net> X-Original-From: andras.borosy _ givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 004968EBC1257258_=" Date: Wed, 3 Jan 2007 14:21:49 +0100 MIME-Version: 1.0 Sent to CCL by: andras.borosy[A]givaudan.com This is a multipart message in MIME format. --=_alternative 004968EBC1257258_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear Colleagues, How much faster (or slower) is a PM3 geometrical optimisation of a small=20 organic molecule with Pulay convergence? Many thanks and Happy New Year! Dr. Andr=E1s P=E9ter Borosy Scientific Modelling Expert Fragrance Research Givaudan Schweiz AG - Ueberlandstrasse 138 - CH-8600 - D=FCbendorf -= =20 Switzerland T:+41-1-824 2164 - F:+41-1-8242926 - http://www.givaudan.com --=_alternative 004968EBC1257258_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Colleagues,

How much faster (or slower) is a PM3 geometrical optimisation of a small organic molecule with Pulay convergence= ?

Many thanks and Happy New Year!

Dr. Andr=E1s P=E9ter Borosy
Scientific Modelling Expert
Fragrance Research
Givaudan Schweiz AG  -  Ueberlandstrasse 138  -  CH-8600  -  D=FCbendorf  -  Switzerland
T:+41-1-824 2164  -  F:+41-1-8242926    -  http://= www.givaudan.com --=_alternative 004968EBC1257258_=-- From owner-chemistry@ccl.net Wed Jan 3 11:46:00 2007 From: "Dr Ponnadurai Ramasami ramchemi]=[intnet.mu" To: CCL Subject: CCL:G: G03:freq calculations Message-Id: <-33323-070103111019-32289-kSWujfcLvggAhShPOq37wQ^_^server.ccl.net> X-Original-From: "Dr Ponnadurai Ramasami" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 3 Jan 2007 19:09:40 -0800 MIME-Version: 1.0 Sent to CCL by: "Dr Ponnadurai Ramasami" [ramchemi:_:intnet.mu] Try freq=noraman in case u do not need raman frequencies. Ramasami ----- Original Message ----- > From: "soumya s soumya_samineni_._rediffmail.com" To: "Ramasami, Ponnadurai " Sent: Tuesday, January 02, 2007 11:48 PM Subject: CCL: G03:freq calculations > > Sent to CCL by: "soumya s" [soumya_samineni-x-rediffmail.com] > Dear people, > Naive question ... sry. > I try to run a freq calculation on porphyrin > > %nproc=8 > %mem=8MW > opt freq b3lyp/6-31g* nosymm > > 0 1 > ....... > ........ > > and the frequency calculation took almost 10hrs (is this resonable!!).. how can i make the calculations run better (other than increasing the no. of procs..) > > thanx in advance> > From owner-chemistry@ccl.net Wed Jan 3 14:22:00 2007 From: "Robert Q Topper rtopper : monmouth.edu" To: CCL Subject: CCL: ECCC11 Call For Papers Message-Id: <-33324-070103141954-2410-oHIyc6HhGLZaiQ9YcCPTqQ_._server.ccl.net> X-Original-From: "Robert Q Topper" Date: Wed, 3 Jan 2007 14:19:50 -0500 Sent to CCL by: "Robert Q Topper" [rtopper . monmouth.edu] Dear colleagues, We are very pleased to invite your participation in the 11th Electronic Computational Chemistry Conference. ECCC11 will be held April 2-30 2007, entirely on the Internet, at http://eccc.monmouth.edu. As with the previous ten ECCCs, ECCC11 has NO registration fee and is a completely virtual, online conference. The ECCC is a multidisciplinary, international conference and spans all aspects of computational and theoretical chemistry and materials science, as well as computational molecular biology, computational and theoretical molecular and atomic physics, visualization, cheminformatics, the history of computational chemistry, computational chemistry and education, and all related fields. Participants will be able to view the presentations and discuss them entirely through a web browser. The ECCC was originally developed by Steven Bachrach, who also organized the first five meetings. Abstracts for all contributions to ECCC11 will be peer-reviewed to insure novelty, scientific value, and appopriateness for inclusion in the conference. This peer review is directed by members of the ECCC11 Scientific Organizing Committee (SOC). The ECCC11 SOC members are: Olga Dmitrenko, University of Delaware (Co-Chair) Robert Topper, Monmouth University (Co-Chair) Noah W. Allen, University of North Carolina-Asheville (USA) Thomas R. Cundari, University of North Texas (USA) Walter M. F. Fabian, Karl-Franzens Universitt Graz (Austria) John McKelvey, McKelvey Computational Chemistry (USA) Sudhakar V. Pamidighantam, National Center for Supercomputing Applications (USA) Jens Spanget-Larsen, Roskilde University (Denmark) Following peer review of the abstracts and commencement of ECCC11, we plan to publish a virtual online booklet of the accepted abstracts online. All presentations must be made in HTML format and should be viewable with any web browser (PDF and unconverted PowerPoint presentations are not permitted). Ideally the authors will take full advantage of the interactive nature of the World-Wide Web (using animations, hyperactive molecules, etc. and including links to any necessary plug-ins) to present their findings and conclusions. Authors may choose to either serve their contributions > from their own local web site, or may request us to serve them from our own server. Uploaded contributions will be removed from our server at the end of ECCC11. As in the previous three conferences, a single weeklong "interactive" session will be part of the conference. This session will be held via asynchronous posting of questions to the conference site, which authors can choose to receive either at the site, at their personal email account, or both. All authors must commit to having at least one coauthor available to answer questions (i.e. by checking the discussion board at least once daily) during the "interactive" session to provide timely responses (within approximately 24 hours) to any questions that conferees may have about their online presentation. Outstanding presentations will be judged by the SOC and considered for special recognition based on their scientific merit and originality, and for high quality integration of multimedia techniques in the presentation. Important dates for ECCC11 are: December 1, 2006 - Registration (free) for ECCC11 begins January 28, 2007 - Abstracts must be submitted on the conference website March 23, 2007 - Accepted presentations must be online and URL submitted April 2, 2007 - ECCC11 begins April 16, 2007 - Interactive Session begins April 23, 2007 - Interactive Session ends April 30, 2007 - Last day of ECCC11 As mentioned above, all ECCC11 presentations must be in HTML format, with their layout and presentation at the discretion of the authors. We greatly look forward to your participation in ECCC11, and ask you to please encourage your colleagues and students to participate in what should be an excellent meeting! Thanks for your support, and best wishes to you from the ECCC11 Scientific Organizing Commitee. ************************* Robert Q. Topper Dept of Chemistry, Medical Technology and Physics Monmouth University Thomas A. Edison Hall of Science West Long Branch, NJ 07764-1898 http://www.monmouth.edu/~rtopper http://eccc.monmouth.edu From owner-chemistry@ccl.net Wed Jan 3 19:51:00 2007 From: "Christoph Weber weber+*+scripps.edu" To: CCL Subject: CCL: "Experiments" in Quantum Chemistry for Non-chemists? Message-Id: <-33325-070103153620-28849-LDiCxc5tLExStP5g7nfXCQ*|*server.ccl.net> X-Original-From: Christoph Weber Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 03 Jan 2007 12:37:20 -0800 MIME-Version: 1.0 Sent to CCL by: Christoph Weber [weber{=}scripps.edu] Why not keep it simple and leave out the "experiment" and possibly "quantum chemistry" aspects? Concentrate instead on visualizing and exploring molecular structure and function and build on people's existing knowledge of certain molecules and how to navigate in 3D on a computer. Kids especially have a very good sense of 3D on the screen due to their gaming experience, and you can leverage this easily. I've successfully presented interactive molecular graphics workshops to kids as young as 12. My 2 cts. Christoph > -----Original Message----- >> From: owner-chemistry|ccl.net [mailto:owner-chemistry|ccl.net] > Sent: 21 décembre, 2006 09:55 > To: Axel Mathieu > Subject: CCL: "Experiments" in Quantum Chemistry for Non-chemists? > > Sent to CCL by: Ralf Tonner [Tonner-x-chemie.uni-marburg.de] > Dear CCLers, > > since a few years the "Chemikum" exists at the University of > Marburg (www.chemikum-marburg.de) as a possibility for > pupils, adults and kids to learn to know the experimental > world of chemistry and do some instructive experiments on > their own. > > As a further extension to this project, our group has been > asked to contribute with an "experiment" or interesting > presentation from the computational chemistry side. > > As all of you know, presenting our topics even to chemists > can be a tedious task, so I was searching the web for nice > didactic "experiments" on the computer but unsuccessful up > to know. > > Is anyone aware of a resource where to fetch some ideas or > publicly available presentations/experiments which fulfill > the requirements of being finished in at most half an hour > without any pre-knowledge in quantum chemistry and at best > let non-chemists gain some insight ? > > I would hardly have the time and educational knowledge of > setting up something completely from scratch... > so I am very grateful for any suggestions. > > Thanks for your help > > Ralf. -- | Dr. Christoph Weber Sen. Applications Specialist | Research Computing, TPC21 858-784-9869 (phone) | The Scripps Research Institute 858-784-9301 (FAX) | La Jolla CA 92037-1027 weber:scripps.edu | http://www.scripps.edu/~weber/ The only reason for time is so that everything doesn't happen at once. - Albert Einstein