From owner-chemistry@ccl.net Sat Feb 4 13:44:01 2012 From: "Wei Deng ddeng:_:chemaxon.com" To: CCL Subject: CCL: Call for abstracts: Hunting for hidden treasures Message-Id: <-46237-120204131945-20534-MbbGbW8e9BaNntTj+iWctA||server.ccl.net> X-Original-From: "Wei Deng" Date: Sat, 4 Feb 2012 13:19:44 -0500 Sent to CCL by: "Wei Deng" [ddeng : chemaxon.com] Call for abstracts: Hunting for hidden treasures: chemical information in patents and other documents We are now accepting submission of abstracts for consideration for an ACS Division of Chemical Information (CINF) Symposium on information extraction and analysis from patents and other documents, at the ACS Fall 2012 meeting in Philadelphia, August 19-23, 2012. There is a huge chemical space represented in existing documents, such as patents, journal articles, other publications, internal documents, etc. Due to historical reasons and technical limitations, much of this space is not indexed or digitalized. How to extract this information and to make use of it has long been a challenging task and will be the focus of this symposium. A discussion of current developments can hopefully benefit not only scientists in the pharmaceutical industry and academia, but also individuals in cheminformatics, publishing, patent laws and governmental agency. Related research topics include, but not limited to: Chemical information extraction, such as chemical names, structure images, Markush structures (especially R-groups and homology groups) from documents. Complex Markush structure analysis, generation and representation. White space identification. Automated biological data mining from documents. Automated SAR (Structure-activity relationship) analysis. Different interpretations of chemical information by chemists, information scientists, patent attorneys and patent examiners. Global patent harmonization. Non-English document analysis. Presentations will be 25-30 minutes, including time for questions. The deadline for submitting an abstract for consideration is March 19th, 2012. Abstracts may be submitted via: http://abstracts.acs.org (Session code CINF005). Please contact the organizer, Wei Deng (David) (dengw2 -at- gmail.com or ddeng -at -chemaxon.com ), if you have any questions or to discuss a paper. From owner-chemistry@ccl.net Sat Feb 4 17:24:00 2012 From: "Giuseppe Mallia g.mallia]^[imperial.ac.uk" To: CCL Subject: CCL: MSSC2012 - Ab initio Modelling in Solid State Chemistry Message-Id: <-46238-120204172236-29366-+KPFZiRA9fP0qSCOfS6bQw|,|server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Sat, 4 Feb 2012 17:22:35 -0500 Sent to CCL by: "Giuseppe Mallia" [g.mallia-$-imperial.ac.uk] MSSC2012 - Ab initio Modelling in Solid State Chemistry Discovering quantum-mechanical simulations with CRYSTAL http://www.cse.scitech.ac.uk/events/MSSC2012 London (UK), September 17-21, 2012 Directors: N.M. Harrison - G. Mallia The week long school is designed for CRYSTAL users, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide both an introduction to the capabilities of quantum mechanical simulation and to the practical use of CRYSTAL09. From owner-chemistry@ccl.net Sat Feb 4 20:39:00 2012 From: "Silvina Bieza silvinabieza[*]gmail.com" To: CCL Subject: CCL:G: G03 does not read pseudo Message-Id: <-46239-120204173324-24951-ERoALyZkYgZ6BqC9EyV6Vg!=!server.ccl.net> X-Original-From: "Silvina Bieza" Date: Sat, 4 Feb 2012 17:33:22 -0500 Sent to CCL by: "Silvina Bieza" [silvinabieza^^gmail.com] Hello list, I am experiencing some problems with a G03 calculation. This is my input: %chk=primero.chk #p b3lyp/genecp opt(maxcyc=100) scf(xqc,maxconventionalcyc=1000) freq Primero 0 1 Pt Pt 1 2.60928411 Pt 1 2.60965373 2 63.48738392 Pt 1 2.59752708 2 60.15835847 3 -69.19506150 H 3 B1 1 A1 4 D1 C 3 B2 1 A2 4 D2 O 6 B3 3 A3 1 D3 H 7 B4 6 A4 3 D4 H 3 B5 1 A5 4 D5 H 6 B6 3 A6 1 D6 B1 2.61248506 B2 1.76404071 B3 1.43000000 B4 0.96000000 B5 1.94502428 B6 1.07000000 A1 96.31367000 A2 98.08570784 A3 134.48029962 A4 158.58000000 A5 108.58589901 A6 69.84936514 D1 -20.04613476 D2 -2.52843005 D3 174.01972651 D4 -103.92385498 D5 29.78441690 D6 -163.49304823 C O H 0 6-311++G(d,p) **** Pt 0 mwb 60 **** Pt 0 mwb 60 **** I believe that it is not reading the pseudopotential. When it reads the basis (from the output): General basis read from cards: (5D, 7F) Centers: 6 7 5 8 9 10 6-311++G(d,p) **** Centers: 1 2 3 4 mwb60 **** But then... 1 78 2.680048 -1.455240 1.060615 No pseudopotential on this center. And. This the warning I get in the output: Warning! Pt atom 1 has 78 valence electrons but only 36 basis functions. This is less than a minimal basis set! I think there is something wrong in the input. Can you help me? Thank you very much, Silvina