From owner-chemistry@ccl.net Thu Nov 17 02:24:00 2005 From: "Ricardo Mancera r.mancera*|*wabri.org.au" To: CCL Subject: CCL: Molecular Modelling 2006 (MM2006) - Third Announcement and Call for Abstracts Message-Id: <-29984-051117020939-1193-SU+6lBNVjf3kV3LVhn4Wkw()server.ccl.net> X-Original-From: "Ricardo Mancera" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 17 Nov 2005 14:21:38 +0800 MIME-Version: 1.0 Sent to CCL by: "Ricardo Mancera" [r.mancera=wabri.org.au] MOLECULAR MODELLING 2006 (MM2006) - THIRD ANNOUNCEMENT AND CALL FOR ABSTRACTS PERTH, AUSTRALIA, 19-22 APRIL 2006 DEADLINE FOR ABSTRACT SUBMISSION: Friday 16 December 2005 DEADLINE FOR STUDENT BURSARY APPLICATION: Friday 16 December 2005 We are pleased to announce that Molecular Modelling 2006 (MM2006) will be held in Perth, Australia from Wednesday 19 until Saturday 22 of April 2006 at Curtin University of Technology. These series of meetings are held every 18-24 months and aim to bring together the modelling community in Australia, New Zealand, the Asia-Pacific region and other parts of the world. The members of the organising committee are Ricardo Mancera (chair), Julian Gale, Andrew Rohl, Mark Spackman and Sue Berners-Price. The Conference Secretary is Kate Wright. CALL FOR ABSTRACTS MM2006 will cover molecular modelling in the life and physical sciences. Abstracts are invited for both oral and poster contributions in the broad areas of biomolecular modelling (protein and macromolecular modelling, ligand- and structure-based drug design and general molecular modelling), computational chemistry (ab initio, DFT and QM/MM methods) and materials modelling (condensed matter and polymers). Abstracts should be no longer than one page long and submitted by e-mail as Word or RTF documents to the Conference Secretariat. Abstracts should include a title, names of authors and their affiliations, summary of the work presented and references. Figures may be included within the one-page limit, but reproduction will be done in black and white only. PROCEEDINGS The proceedings of the meeting will be published in a special issue of the journal Molecular Simulation. Participants of the meeting will be invited to submit papers, which will undergo peer review. LIST OF CONFIRMED SPEAKERS In keeping with previous conference formats, we will have a number of plenary speakers (mostly from overseas) as well as invited and contributed presentations. We will also hold a poster session. This is the list of confirmed speakers so far: Prof Alan Mark (University of Queensland) Dr Mark Smythe (University of Queensland) Prof Jill Gready (Australian National University) Dr Renate Griffith (University of Newcastle) Dr David Chalmers (Monash University) Dr Brian Smith (Walter and Eliza Hall Institute of Medical Research) Dr Bret Church (University of New South Wales) Dr Merridee Wouters (Victor Chang Cardiac Research Institute) Prof Peter Gill (Australian National University) Prof Sean Smith (University of Queensland) A/Prof Billy Todd (Swinburne University) Prof Ian Snook (RMIT) Dr Oliver Warschkow (University of Sydney) Dr Chandra Verma (Bioinformatics Institute, Singapore) Prof Kyoung Tai No (Yonsei University, Korea) Dr Jed Pitera (IBM Almaden Research Centre, USA) Prof Brian Shoichet (University of California, San Francisco, USA) Dr Jonathan Essex (University of Southampton, UK) Prof Alessandro Laio (ETH Zurich, Switzerland) Prof Simon Phillpot (University of Florida, USA) STUDENT BURSARIES We will be offering a number of student bursaries that will cover the registration fee and provide partial reimbursemente of travel expenses. Between 2 and 3 of these bursaries will be sponsored by Accelrys for work that is being carried out using any of their suites of molecular modelling softwares. REGISTRATION The organising committee would like to invite you to register for this meeting. The conference website has all appropriate forms for registration and application for student bursaries, as well as information about abstract submission. Please point your browsers to: http://www.nanochemistry.curtin.edu.au/conferences/mm_2006.cfm KEY DATES Abstract submission deadline: Friday 16 December 2005 Student bursary application deadline: Friday 16 December 2005 Earlybird registration deadline: Friday 18 February 2006 We would be delighted if you can join us next year here in Perth. Please circulate this announcement to others who might be interested in attending. We look forward to welcoming you to Perth next year! Ricardo Mancera (on behalf of the Organising Committee) ------------------------------------------------------------------------ ---------- Ricardo L. Mancera, M.A., Ph.D. Senior Research Fellow / Senior Lecturer Western Australian Biomedical Research Institute & School of Pharmacy and School of Biomedical Sciences Curtin University of Technology GPO Box U1987 Perth WA 6845 Australia Tel: +61 8 9266 1017 Fax: +61 8 9266 7485 E-mail: R.Mancera#%#wabri.org.au R.Mancera#%#curtin.edu.au From owner-chemistry@ccl.net Thu Nov 17 05:52:01 2005 From: "Jens Spanget-Larsen spanget-.-virgil.ruc.dk" To: CCL Subject: CCL: article Koopmans Message-Id: <-29985-051117054918-12082-T5s21wlOxNORx0hKFImlCA/./server.ccl.net> X-Original-From: "Jens Spanget-Larsen" Content-description: Mail message body Content-transfer-encoding: 7BIT Content-type: text/plain; charset=US-ASCII Date: Thu, 17 Nov 2005 11:48:18 +0100 MIME-Version: 1.0 Sent to CCL by: "Jens Spanget-Larsen" [spanget(_)virgil.ruc.dk] Dear Goedele Roos, just a mini remark: T. Koopmans paper is in the 1934 volume of Physica, although the first fascicule of Volume 1 appeared in December 1933. The correct reference is thus T. Koopmans, Physica 1, 104 (1934). Jens >--< On 16 Nov 2005 at 14:35, Goedele Roos groos(!)vub.ac.b wrote: > Sent to CCL by: Goedele Roos [groos^^vub.ac.be] Dear all, can anyone > provide me with the following article: Koopmans, T. A. (1933) Ordering > of Wave Functions and Eigenvalues to the Individual Electrons of an > Atom Physica 1, 104-113. > > iI would like to read the original Koopmans' paper, but I can't find it here, > Thank you in advance, > Goedele > > Drs. Goedele Roos > Dienst Algemene Chemie (ALGC) > Vrije Universiteit Brussel (VUB) > Pleinlaan 2 > B-1050 Brussels > Tel: 0032-2-629 35 16 > Fax: 0032-2-629 33 17 >---------------------------------------------------------< JENS SPANGET-LARSEN Office: +45 4674 2710 Department of Chemistry Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget{=}ruc.dk DK-4000 Roskilde, Denmark http://virgil.ruc.dk/~spanget >---------------------------------------------------------< From owner-chemistry@ccl.net Thu Nov 17 08:29:01 2005 From: "=?iso-8859-1?q?i=FFfffff1igo=20garcia=20yoldi?= garciayoldi:+:yahoo.co.uk" To: CCL Subject: CCL:G: Problem with solvatation methods (CPCM and PCM) in Gaussian 03 Message-Id: <-29986-051117082635-1993-VO93Z7Jiio7C5EJeiE7kTQ^^server.ccl.net> X-Original-From: =?iso-8859-1?q?i=FFfffff1igo=20garcia=20yoldi?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 17 Nov 2005 12:26:29 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?q?i=FFfffff1igo=20garcia=20yoldi?= [garciayoldi]-[yahoo.co.uk] Hi list. I am trying to calculate an electronic espectrum with solvatation (CPCM and PCM) in Dichloromethane using gaussian 03 but I have found this error message in both solvatation models: Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 20. Tesserae with average area of 0.200 Ang**2. Solvent : Dichloromethane, Eps = 8.930000 Eps(inf)= 2.020000 RSolv = 2.270000 Ang. ------------------------------------------------------------------------------ Using symmetry in molecular cavity generation. AdVTs1: ISph= 87 is engulfed by JSph= 92 but Ae( 87) is not yet zero! Error termination via Lnk1e in /prod/G03/g03c2/l301.exe at Mon Nov 14 17:12:12 2005. Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= I think there is some problem generating the cavity but I don`t know how to resolve it. Any idea? Thanks in advance. ___________________________________________________________ To help you stay safe and secure online, we've developed the all new Yahoo! Security Centre. http://uk.security.yahoo.com From owner-chemistry@ccl.net Thu Nov 17 10:05:01 2005 From: "Dirk Classen-Houben Dirk.Classen-Houben%a%biovertis.com" To: CCL Subject: CCL: CCL and Google Base or Wikipedia Message-Id: <-29987-051117095723-27593-TukIIG0iMICvjLbZlYO7iA**server.ccl.net> X-Original-From: "Dirk Classen-Houben" Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="US-ASCII" Date: Thu, 17 Nov 2005 15:05:13 +0100 MIME-Version: 1.0 Sent to CCL by: "Dirk Classen-Houben" [Dirk.Classen-Houben-.-biovertis.com] I believe Wikipedia is the better place for such information. For example http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29 Dirk. Dirk Classen-Houben Biovertis - Information Driven Drug Design AG Campus Vienna Biocenter 6 1030 Vienna T: +43 1 798 93 03 110 F: +43 1 798 93 03 400 http://www.biovertis.com > -----Original Message----- > From: Matt Thompson thompsma~!~jilau1.colorado.edu > [mailto:owner-chemistry(!)ccl.net] > Sent: Mittwoch, 16. November 2005 19:25 > To: Dirk Classen-Houben > Subject: CCL: CCL and Google Base > > > Sent to CCL by: Matt Thompson > [thompsma(!)jilau1.colorado.edu] This is sort of a > meta-question, but I thought I'd ask the list what, if > anything, you think we could do with Google Base?: > > http://base.google.com > > I can imagine many things could be added to it (basis sets, > PES, &c.) depending on how well the service can handle that > data, but many of those already have a database in one place > or another. I suppose the best thing would be if some of > that data could be bulk-uploaded for easy searching (like > many here, I'd guess, I keep a folder of bookmarks that has > EMSL, the NIST databases, et al, but one central, easily > searchable location would be nice). > > Matt > -- > The mayfly lives only one day, and sometimes it rains. - Geo. Carlin > Matt Thompson -- http://ucsub.colorado.edu/~thompsma/ > 440 UCB, Boulder, CO 80309-0440 > JILA A510, 303-492-4662 > > > > -= 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 (!) sign. You can also look up the X-Original-From: line > in the mail header.> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > From owner-chemistry@ccl.net Thu Nov 17 10:40:01 2005 From: "luis simon luissimonrubio- -hotmail.com" To: CCL Subject: CCL:G: Problem with solvatation methods (CPCM and PCM) in Gaussian 03 Message-Id: <-29988-051117095327-27014-u/JqU7wOnvd/VKuOXwe3Bw/a\server.ccl.net> X-Original-From: "luis simon" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 17 Nov 2005 15:05:51 +0100 MIME-Version: 1.0 Sent to CCL by: "luis simon" [luissimonrubio^^^hotmail.com] I had the same problem. Try the following: scfr (solvent=-the solvent that you want to use-, read, pcm -or cpcm-) and after the molecule coordinates, leave one blank line and write the following: RADII=UAKS or RADII=UFF. The problem is related with the way that it is used to generate the cavity. Probably one H atom is located far from any of the heavy atoms, and UA0 does not generate a cavity for H atoms (I think so, but surely someone will give you a more detailed information in ccl) but enclosed H atoms in the cavity of heavy atoms. Both UAKS (recommended for cpcm) and UFF requires more calculation time than UA0, but they will hopefully allow you to obtain the results. If you came from G98, you had never find this problem. I think that defaults of PCM and CPCM have changed between G98 and G03. I hope it helps. Luis Simón. ----- Original Message ----- > From: "iÿfffff1igo garcia yoldi garciayoldi:+:yahoo.co.uk" To: "Simón, Luis Manuel " Sent: Thursday, November 17, 2005 2:30 PM Subject: CCL:G: Problem with solvatation methods (CPCM and PCM) in Gaussian 03 > Sent to CCL by: =?iso-8859-1?q?i=FFfffff1igo=20garcia=20yoldi?= [garciayoldi]-[yahoo.co.uk] > Hi list. > > I am trying to calculate an electronic espectrum with > solvatation (CPCM and PCM) in Dichloromethane using > gaussian 03 but I have found this error message in > both solvatation models: > > Polarizable Continuum Model (PCM) > ================================= > Model : PCM. > Atomic radii : UA0 (Simple United Atom > Topological Model). > Polarization charges : Total charges. > Charge compensation : None. > Solution method : Matrix inversion. > Cavity : GePol (RMin=0.200 OFac=0.890). > Default sphere list used, > NSphG= 20. > Tesserae with average area of > 0.200 Ang**2. > Solvent : Dichloromethane, Eps = > 8.930000 > Eps(inf)= 2.020000 > RSolv = 2.270000 > Ang. > > -------------------------------------------------------------------------- ---- > Using symmetry in molecular cavity generation. > AdVTs1: ISph= 87 is engulfed by JSph= 92 but Ae( > 87) is not yet zero! > Error termination via Lnk1e in > /prod/G03/g03c2/l301.exe at Mon Nov 14 17:12:12 2005. > Job cpu time: 0 days 0 hours 0 minutes 1.3 > seconds. > File lengths (MBytes): RWF= 13 Int= 0 D2E= > 0 Chk= 1 Scr= > > > I think there is some problem generating the cavity > but I don`t know how to resolve it. Any idea? > > Thanks in advance. > > > > > > ___________________________________________________________ > To help you stay safe and secure online, we've developed the all new Yahoo! Security Centre. http://uk.security.yahoo.com> > > > From owner-chemistry@ccl.net Thu Nov 17 12:58:00 2005 From: "Jim Kress ccl_nospam###kressworks.com" To: CCL Subject: CCL: CCL and Google Base or Wikipedia Message-Id: <-29989-051117124642-11672-lJXmtCEqG2vPD65Ds8c3Vg+*+server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 17 Nov 2005 12:46:18 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam]![kressworks.com] Except that recent examination has shown Wikipedia to be riddled with errors, for example: http://arstechnica.com/staff/palatine.ars/2005/10/20/1580 So, I would be unwilling to rely on it for any serious purpose. Jim > -----Original Message----- > From: Dirk Classen-Houben Dirk.Classen-Houben%a%biovertis.com > [mailto:owner-chemistry-*-ccl.net] > Sent: Thursday, November 17, 2005 10:11 AM > To: Kress, Jim > Subject: CCL: CCL and Google Base or Wikipedia > > Sent to CCL by: "Dirk Classen-Houben" > [Dirk.Classen-Houben-.-biovertis.com] > > I believe Wikipedia is the better place for such information. > For example http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29 > > Dirk. > > > > Dirk Classen-Houben > > Biovertis - Information Driven Drug Design AG Campus Vienna > Biocenter 6 1030 Vienna > T: +43 1 798 93 03 110 > F: +43 1 798 93 03 400 > > http://www.biovertis.com > > > > -----Original Message----- > > From: Matt Thompson thompsma~!~jilau1.colorado.edu > > [mailto:owner-chemistry!^!ccl.net] > > Sent: Mittwoch, 16. November 2005 19:25 > > To: Dirk Classen-Houben > > Subject: CCL: CCL and Google Base > > > > > > Sent to CCL by: Matt Thompson > > [thompsma(!)jilau1.colorado.edu] This is sort of a > meta-question, but > > I thought I'd ask the list what, if anything, you think we could do > > with Google Base?: > > > > http://base.google.com > > > > I can imagine many things could be added to it (basis sets, > PES, &c.) > > depending on how well the service can handle that data, but many of > > those already have a database in one place or another. I > suppose the > > best thing would be if some of that data could be bulk-uploaded for > > easy searching (like many here, I'd guess, I keep a folder of > > bookmarks that has EMSL, the NIST databases, et al, but one > central, > > easily searchable location would be nice). > > > > Matt > > -- > > The mayfly lives only one day, and sometimes it rains. - Geo. Carlin > > Matt Thompson -- http://ucsub.colorado.edu/~thompsma/ > > 440 UCB, Boulder, CO 80309-0440 > > JILA A510, 303-492-4662 > > > > > > > > -= 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 !^! > sign. You can > > also> > > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > -+-+-+-+-+ > > > > > > > > > > > > -= 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 -*- sign. You can also look up the X-Original-From: line > in the mail header.> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > > From owner-chemistry@ccl.net Thu Nov 17 13:33:00 2005 From: "ramesh r ramesh_ass-.-yahoo.co.in" To: CCL Subject: CCL:G: G98 solvent model error Message-Id: <-29990-051117111226-31435-rH58G18zdzVO3h5Jyc7j/w-.-server.ccl.net> X-Original-From: ramesh r Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-663550313-1132243962=:99468" Date: Thu, 17 Nov 2005 16:12:42 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: ramesh r [ramesh_ass(!)yahoo.co.in] --0-663550313-1132243962=:99468 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear all, i am getting following error when i run polarizable continumm model calculation using Gaussian98. "TESSERA: too many vertices in a tessera" Could anybody help me out, thanks in advance, sincerely, ramesh --------------------------------- Enjoy this Diwali with Y! India Click here --0-663550313-1132243962=:99468 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Dear all,
i am getting following error when i run polarizable continumm model calculation using Gaussian98.
 
"TESSERA: too many vertices in a tessera"
 
Could anybody help me out,
thanks in advance,
sincerely,
ramesh 

Enjoy this Diwali with Y! India Click here --0-663550313-1132243962=:99468-- From owner-chemistry@ccl.net Thu Nov 17 15:17:00 2005 From: "Gustavo A Mercier gamercier(_)yahoo.com" To: CCL Subject: CCL: Tinker: harmonic torsion potential Message-Id: <-29991-051117151547-31892-Ovk+MVqsl0l6ZmSugkDIhw*_*server.ccl.net> X-Original-From: "Gustavo A Mercier" Sent to CCL by: "Gustavo A Mercier" [gamercier{=}yahoo.com] Hi! I am debugging a program. It would help if I could do some molecular mechanics with a force field that included a harmonic term for the torsions instead of the more common fourier series. TINKER (from Ponder's lab) has many options to modify the potential, including one for harmonic improper torsions. Is there a way of specifying a "proper" torsion harmonic term? I've gone over the manual and this does not seem to be an option. Thanks for your help! Gustavo A. Mercier, Jr, MD,PhD gamercier-,-yahoo.com gustavom-,-baylorhealth.edu From owner-chemistry@ccl.net Thu Nov 17 16:23:00 2005 From: "Jim Kress ccl_nospam,,kressworks.com" To: CCL Subject: CCL: Tinker: harmonic torsion potential Message-Id: <-29992-051117154824-26531-uDXb3mqkLjbOFPpbUW4ekw]_[server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 17 Nov 2005 15:48:04 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam _ kressworks.com] Look here: http://www.emsl.pnl.gov/docs/tms/annual_report1999/1619b-5i.html Jim > -----Original Message----- > From: Gustavo A Mercier gamercier(_)yahoo.com > [mailto:owner-chemistry-$-ccl.net] > Sent: Thursday, November 17, 2005 3:20 PM > To: Kress, Jim > Subject: CCL: Tinker: harmonic torsion potential > > Sent to CCL by: "Gustavo A Mercier" [gamercier{=}yahoo.com] Hi! > > I am debugging a program. It would help if I could do some > molecular mechanics with a force field that included a > harmonic term for the torsions instead of the more common > fourier series. TINKER (from Ponder's lab) has many options > to modify the potential, including one for harmonic improper > torsions. Is there a way of specifying a "proper" torsion > harmonic term? I've gone over the manual and this does not > seem to be an option. > > Thanks for your help! > Gustavo A. Mercier, Jr, MD,PhD > gamercier{=}yahoo.com > gustavom{=}baylorhealth.edu > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the -$- sign. You can also look up the X-Original-From: line > in the mail header.> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > > From owner-chemistry@ccl.net Thu Nov 17 17:56:00 2005 From: "Brian Salter-Duke b_duke(-)octa4.net.au" To: CCL Subject: CCL: CCL and Google Base or Wikipedia Message-Id: <-29993-051117162808-31265-yglsWpol044Hqvb4SsgMYA..server.ccl.net> X-Original-From: Brian Salter-Duke Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Fri, 18 Nov 2005 08:27:35 +1100 Mime-Version: 1.0 Sent to CCL by: Brian Salter-Duke [b_duke]=[octa4.net.au] On Thu, Nov 17, 2005 at 01:03:54PM -0500, Jim Kress ccl_nospam###kressworks.com wrote: > Sent to CCL by: "Jim Kress" [ccl_nospam]![kressworks.com] > Except that recent examination has shown Wikipedia to be riddled with > errors, for example: > > http://arstechnica.com/staff/palatine.ars/2005/10/20/1580 > > So, I would be unwilling to rely on it for any serious purpose. The answer with Wikipedia is always "If you find something is incorrect fix it". It is like open source code. While I agree that some areas of Wikipedia are not very good, I think the entries on computational chemistry are reasonable in that they can be fixed and are being fixed. I have made several new entries and corrections to old entries in the last few weeks. Join in. It is fun, and the result will be a worthwhile resource. Particular attention needs to be given to the more elementary topics such as molecular orbitals, VSEPR theory etc. Another worthwhile area is the bibliograpies of people. Look up the entry for the International Academy of Quantum Molecular Science. The list of members is complete, but most do not point to an entry. I added one the other day. There is more to do. If we, the readers of CCL, neglect the Wikipedia entries on CC, it will be unreliable. It does not have to be. Brian. > Jim > > > -----Original Message----- > > From: Dirk Classen-Houben Dirk.Classen-Houben%a%biovertis.com > > [mailto:owner-chemistry{}ccl.net] > > Sent: Thursday, November 17, 2005 10:11 AM > > To: Kress, Jim > > Subject: CCL: CCL and Google Base or Wikipedia > > > > Sent to CCL by: "Dirk Classen-Houben" > > [Dirk.Classen-Houben-.-biovertis.com] > > > > I believe Wikipedia is the better place for such information. > > For example http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29 > > > > Dirk. > > > > > > > > Dirk Classen-Houben > > > > Biovertis - Information Driven Drug Design AG Campus Vienna > > Biocenter 6 1030 Vienna > > T: +43 1 798 93 03 110 > > F: +43 1 798 93 03 400 > > > > http://www.biovertis.com > > > > > > > -----Original Message----- > > > From: Matt Thompson thompsma~!~jilau1.colorado.edu > > > [mailto:owner-chemistry!^!ccl.net] > > > Sent: Mittwoch, 16. November 2005 19:25 > > > To: Dirk Classen-Houben > > > Subject: CCL: CCL and Google Base > > > > > > > > > Sent to CCL by: Matt Thompson > > > [thompsma(!)jilau1.colorado.edu] This is sort of a > > meta-question, but > > > I thought I'd ask the list what, if anything, you think we could do > > > with Google Base?: > > > > > > http://base.google.com > > > > > > I can imagine many things could be added to it (basis sets, > > PES, &c.) > > > depending on how well the service can handle that data, but many of > > > those already have a database in one place or another. I > > suppose the > > > best thing would be if some of that data could be bulk-uploaded for > > > easy searching (like many here, I'd guess, I keep a folder of > > > bookmarks that has EMSL, the NIST databases, et al, but one > > central, > > > easily searchable location would be nice). > > > > > > Matt > > > -- > > > The mayfly lives only one day, and sometimes it rains. - Geo. Carlin > > > Matt Thompson -- http://ucsub.colorado.edu/~thompsma/ > > > 440 UCB, Boulder, CO 80309-0440 > > > JILA A510, 303-492-4662 > > > > > > > > > > > > -= 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 !^! > > sign. You can > > > also> > > > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > -+-+-+-+-+ > > > > > > > > > > > > > > > > > > > > -= 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 {} sign. You can also look up the X-Original-From: line > > in the mail header.> > > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > -+-+-+-+-+> > > -- Brian Salter-Duke (Brian Duke) b_duke]~[octa4.net.au Post: 626 Melbourne Rd, Spotswood, VIC, 3015, Australia Phone 03-93992847. http://members.iinet.net.au/~linden1/brian/ Honorary Researcher, Chem., Melbourne Univ. & Med. Chem., Monash Univ. From owner-chemistry@ccl.net Thu Nov 17 18:31:01 2005 From: "qftjesus]![usc.es" To: CCL Subject: CCL: Electronic Structure: Principles and Applications (ESPA2006). First Circular Message-Id: <-29994-051117132534-29881-V2krR9zCct+W7wrobbVq0A%server.ccl.net> X-Original-From: qftjesus- -usc.es Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 17 Nov 2005 19:25:26 +0100 MIME-Version: 1.0 Sent to CCL by: qftjesus]![usc.es FIRST CIRCULAR Dear Colleague: The Conference Electronic Structure: Principles and Applications (ESPA2006) will be held in Santiago de Compostela (Spain), from Tuesday July 18th to Friday July 21st, 2006. 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. The first meeting of this series was held in Miraflores de la Sierra (Madrid) in 1998, under the name "Workshop on Computational Chemistry", and subsequently in San Sebastian ("Electronic Structure: Prediction and Applications", 2000). The success of these workshops has encouraged the Spanish community of Theoretical and Computational Chemistry to consolidate these activities as periodic events, organized every two years. The present name "Electronic Structure: Principles and Applications (ESPA)" was first given to the congress held in Sevilla (2002). The last edition (2004) was organized by the University of Valladolid. The conference covers all topics in the field of Theoretical and Computational Chemistry. The official language is English. The following speakers have confirmed their attendance at ESPA2006: F. Javier Aoiz (Universidad Complutense de Madrid, Spain) Rosa Caballol (Universitat Rovira i Virgili, Spain) David Farrelly (Utah State University, USA) Gernot Frenking (Philipps Universität Marburg, Germany ) Martin Head-Gordon (University of California at Berkeley, USA) William L. Hase (Texas Tech University, USA) Rainer Herges (Christian-Albrechts-Universität Kiel, Germany) Antonio Largo (Universidad de Valladolid, Spain) Ricardo Mosquera (Universidad 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 für Kohlenforschung , Germany) Manuel Yañez (Universidad Autónoma de Madrid, Spain) Further information will be available at the Conference web-site: http://www.usc.es/gdrq/ESPA2006/index.htm Best regards, Organising committee, Saulo Vázquez, Jesús Rodríguez-Otero, Berta Fernández, Enrique Cabaleiro-Lago, Antonio Fernández-Ramos, Emilio Martínez-Núñez, Angeles Peña-Gallego, Miguel A. Ríos From owner-chemistry@ccl.net Thu Nov 17 20:41:00 2005 From: "Alexander Kollias ackollias###gmail.com" To: CCL Subject: CCL:G: sto-ng basis sets Message-Id: <-29995-051117203347-3776-ywyS3C5lFBFDbtqcN2PB8w###server.ccl.net> X-Original-From: "Alexander Kollias" Sent to CCL by: "Alexander Kollias" [ackollias{}gmail.com] Greetings, When the STO-NG basis sets were created by either non-linear least-squares regression or similar minimization routines why were basis functions (BF) that were not orthogonal to one another not orthogonalized? I am not referring to Pople's work where the nS and nP BFs were fit to have the same exponential coefficients and therefore, reducing computational intensity. More precisely I am referring to instances where the nS, nP, etc. BFs were each separately fit with a linear combination of GTOs [for example see R.F. Stewart J. Chem. Phys. 52, 431 (1970)]. For instance and for the sake of simplicty, consider only the 1S and 2S BFs, which have an overlap of sqrt(3)/2 (~88%). Would it not be better to construct a 2S BF that is orthogonal to the 1S BF, via Gram-Schmidt orthonormalization. Thereby fitting the orthonormal 2s with a linear combination of Gaussian basis functions instead of replicating the 1S BF the dominant 1s "character" found in the 2S BF? regards, Alex Kollias ackolias[]gmail.com LCT Paris 6 Jussieu Paris France.