From owner-chemistry@ccl.net Mon Sep 5 00:21:01 2011 From: "Krati Joshi kjjulie.joshi ~~ gmail.com" To: CCL Subject: CCL:G: Problem of memory in semiempirical calculations Message-Id: <-45387-110905001710-18996-epZ1cejKVgjtd/w6xglTHw/./server.ccl.net> X-Original-From: "Krati Joshi" Date: Mon, 5 Sep 2011 00:17:09 -0400 Sent to CCL by: "Krati Joshi" [kjjulie.joshi(0)gmail.com] Dear all, I am facing a problem in semiempirical calculations. My model contains Si(OH)4 (orthosilicic acid) with 130 water molecules around it. when i submit the job it crashes with a error message- "out-of-memory error in routine optmz1 use %memory=1285MW to provide the minimum amount of memory required to complete this step" For my calculations i have provided 1000MB memory. I am using Gaussian03 programm for my calculations.I am not able to understand what is the problem with my jobs.If anybody knows anything about it pls tell me.Thanks in advance. > From KRATI JOSHI Catalysis Division NCL,Pashan road PUNE Maharashtra, INDIA kjjulie.joshi-at-gmail.com From owner-chemistry@ccl.net Mon Sep 5 08:48:01 2011 From: "Secretariat-x-isast.org secretariat-x-isast.org" To: CCL Subject: CCL: First Call of Proposals, 4th QQML2012, Limerick, Ireland (22 - 25 May 2012) Message-Id: <-45388-110903173328-22055-HQIjm3o2MBQCySLsBh1tdA*o*server.ccl.net> X-Original-From: "Secretariat-x-isast.org" Content-Type: multipart/alternative; boundary="----=_NextPart_000_A110_01CC6A9A.3B3EA1D0" Date: Sun, 4 Sep 2011 00:33:13 +0300 MIME-Version: 1.0 Sent to CCL by: "Secretariat ~ isast.org" [secretariat ~ isast.org] This is a multi-part message in MIME format. ------=_NextPart_000_A110_01CC6A9A.3B3EA1D0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit We invite you to submit a paper /abstract /poster /workshop to the 4th Qualitative and Quantitative Methods in Libraries International Conference (QQML2012), 22 - 25 May 2012, Limerick, Ireland. Deadline for Abstract submission October 30, 2011. First Call of Proposals QQML2012 Dear Colleagues, It is our great pleasure to announce the 4th Qualitative and Quantitative Methods in Libraries International Conference (QQML2012) at 22 - 25 May 2012, Limerick, Ireland. Since 2009 QQML has provided an excellent framework for the presentation of new trends and developments in every aspect of Library and Information Science, Technology, Applications and Research. The 4th QQML2012 was scheduled during the previous 3rd QQML2011 Conference. It was also decided that the 5th QQML 2013 International Conference will be organized in Rome, Italy. QQML2009, QQML2010 and QQML2011 were successful events both from the number and quality of the presentations and from the post conference publications in Journals and Books. QQML2012 will continue and expand the related topics. Papers are invited for this international conference. The conference will consider, but not be limited to, the following indicative themes: Advocacy, networking and influencing: methodologies for building the evidence base in library and information services (LIS) Balanced Scorecard tools in libraries Bibliometrics Change of Libraries and the Managerial Techniques Conceptual and Organizational Perspectives of Knowledge Communication, Copyright and licensing Data mining Development and Assessment of Digital Repositories Development of new metrics Digital archives Digital preservation Digitization Distance learning and the role of the library E-Books E-Learning and the contribution of the libraries, archives and museums E-research E-science Electronic publishing Financial Management for Excellence Human resources management Information and Knowledge Services Information literacy: Information sharing, Democracy and lifelong learning Information retrieval Innovative management Institutional repositories Intercultural management Knowledge Based Systems and their Applications Knowledge management concept and technology, Knowledge mining Libraries and shared services Library Cooperation: Problems and Challenges at the beginning of the 21st century Library management and marketing Library statistics Measuring information literacy effectiveness Metadata creation New means of selecting, collecting, organizing, and distributing digital content Ontologies Open Access and Open Source Operational information systems Performance Measurement and Competitiveness Publishing Models, Processes and Systems Qualitative and Quantitative methodologies Re-engineering change in higher education Resource development policy Scholarly Information and the new communication technologies Semantics Semantics Web Software Strategic management Team building and management Technology in the Communication: an interactive tool for development Technology transfer and Innovation in library management Theoretical models of information media User education Special Sessions - Workshops You may send proposals for Special Sessions (4-6 papers) or Workshops (more than 2 sessions) including the title and a brief description at: secretariat(!)isast.org or from the electronic submission at the web page: http://www.isast.org/abstractpaperregister.html You may also send Abstracts/Papers to be included in the following sessions, to new sessions or as contributed papers at the web page: http://www.isast.org/abstractpaperregister.html Contributions may be realized through one of the following ways a. structured abstracts (not exceeding 500 words) and presentation; b. full papers (not exceeding 7,000 words); c. posters (not exceeding 2,500 words); d. visual presentations (Pecha kucha). These presentations consist of exactly 20 slides, each of which is displayed for 20 seconds. Total presentation time is precisely 6 minutes 40 seconds and so it is important to use the transition feature in PowerPoint to time your presentation exactly. In all the above cases at least one of the authors ought to be registered in the conference. Abstracts and full papers should be submitted electronically within the timetable provided in the web page: http://www.isast.org/importantdates.html The abstracts and full papers should be in compliance to the author guidelines: http://www.isast.org/abstractpaperregister.html All abstracts will be published in the Conference Book of Abstracts and in the website of the Conference. The papers of the conference will be published in the website of the conference, after the permission of the author(s). Student submissions The Conference offers Postgraduate students and PhD Candidates a Competition opportunity. Students who submit to the conference could take part to the competition, by submitting only one paper to the competition. Students who enter to the competition have to participate to the conference and register before. The papers will be judged by a scientific committee on the significance of the research theme, the research methodology, the description of the results and the organization of the presentation. Professors and Supervisors are encouraged to organize conference sessions of Postgraduate theses and dissertations. Please direct any questions regarding the QQML 2012 Conference and Student Research Competition to: the secretariat of the conference at: secretariat(!)isast.org On behalf of the Conference Committee Dr. Anthi Katsirikou, Conference Co-Chair University of Piraeus Library Director Head, European Documentation Center Board Member of the Greek Association of Librarians and Information Professionals anthi(!)asmda.com Jerald Cavanagh BSc Econ, MSc, MA, Local Committee Co-Chair Institute Librarian Limerick Institute of Technology Limerick, Rep of Ireland e-Mail: jerald.cavanagh(!)lit.ie Padraig Kirby BA (Hons) HdipLIS, Local Committee Co-Chair Acting Senior Library Assistant The Library Limerick Institute of Technology Moylish Park Limerick, Republic of Ireland Padraig.Kirby(!)lit.ie If you don't like to receive messages regarding the QQML2010 Conference, please click here: Unsubscribe ------=_NextPart_000_A110_01CC6A9A.3B3EA1D0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

We invite you to submit a paper /abstract /poster /workshop to the 4th = Qualitative and Quantitative Methods in Libraries International Conference (QQML2012), 22 - 25 May 2012, = Limerick, = Ireland.

Deadline for Abstract submission = October 30, 2011.

First Call of Proposals = QQML2012

Dear Colleagues,

 <= /span>It is our great pleasure to announce the = 4th Qual= itative and Quantitative Methods in Libraries International Conference = (QQML2012) at 22 - = 25 May 2012, Limerick, = Ireland. =

Sinc= e 2009 QQML has provided an excellent = framework for the presentation of new trends and developments in every aspect of Library = and Information Science, Technology, Applications and Research. =

The 4th QQML2012 was scheduled = during the previous 3rd QQML2011 Conference. It was also decided that = the 5th QQML 2013 International Conference will be organized in Rome, Italy.

QQML2009, QQML2010 and QQML2011 were successful = events both from the number and quality of the presentations and from the post conference publications in Journals and Books. =

QQML2012 will continue and expand the related = topics.

Pape= rs are invited for this international conference. The conference will consider, but not be limited to, the following indicative = themes:

Advocacy, networking and influencing: methodologies for building = the evidence base in library and information services (LIS)

Balanced Scorecard tools in libraries
Bibliometrics

Change of Libraries and the Managerial Techniques
Conceptual and Organizational Perspectives of Knowledge = Communication,
Copyright and licensing

Data mining

Development and Assessment of Digital Repositories   =
Development of new metrics

Digital archives

Digital preservation

Digitization
Distance learning and the role of the library =

E-B= ooks
E-Learning and the contribution of the libraries, archives and museums
E-research

E-science

Electronic publishing

Financial Management for Excellence
Human resources management
Information and Knowledge Services
Information literacy: Information sharing, Democracy and lifelong learning
Information retrieval

Innovative management

Ins= titutional repositories
Intercultural management
Knowledge Based Systems and their Applications 
Knowledge  management concept and = technology,
Knowledge mining

Lib= raries and shared services
Library Cooperation: Problems and Challenges at the beginning of the = 21st century
Library management and marketing

Library statistics

Mea= suring information literacy effectiveness

Metadata creation

New means of selecting, collecting, organizing, and distributing digital content

Ontologies<= /p>

Open Access and Open Source

Operational information systems  =

Performance Measurement and Competitiveness =
Publishing Models, Processes and Systems
Qualitative and Quantitative = methodologies

Re-engineering change in higher education
Resource development policy
Scholarly Information and the new communication technologies =

Semantics

Semantics Web

Software

Strategic management
Team building and management

Technology in the Communication: an interactive tool for development
Technology transfer and Innovation in library management
Theoretical models of information media

User education

Special Sessions – = Workshops

You may send proposals for Special Sessions (4-6 papers) = or Workshops (more than 2 sessions) including the title and a brief description = at:  secretariat(!)isast.org or from the = electronic submission at the web page: http://www.isast= .org/abstractpaperregister.html  

You may also send Abstracts/Papers to be included in the following sessions, to new sessions or as contributed papers at the web = page: http://www.isast= .org/abstractpaperregister.html  

Contributions may be realized through one of the following ways

a. structured = abstracts (not exceeding 500 words) and presentation; =

b. full papers = (not exceeding 7,000 words);

c. posters (not = exceeding 2,500 words);

d. = visual presentations (Pecha kucha). The= se presentations consist of exactly 20 slides, each of which is displayed = for 20 seconds.  Total presentation time is precisely 6 minutes 40 seconds = and so it is important to use the transition feature in PowerPoint to time your presentation exactly.

 

In all the above cases at least one of the authors ought to be registered in the conference. Abstracts and full papers should be = submitted electronically within the timetable provided in the web page: = http://www.isast.org/importantdates.htm= l
The abstracts and full papers should be in compliance to the author = guidelines: http://www.isast= .org/abstractpaperregister.html  

All abstracts will be published in the Conference Book of Abstracts and in = the website of the Conference. The papers of the conference will be = published in the website of the conference, after the permission of the = author(s).

Student = submissions

The Conference offers Postgraduate students and = PhD Candidates a Competition opportunity. Students who submit to the = conference could take part to the competition, by submitting only one paper to the competition. Students who enter to the competition have to participate = to the conference and register before.

The papers will be judged by a scientific = committee on the significance of the research theme, the research methodology, the description of the results and the organization of the presentation. =

Professors and Supervisors are encouraged to = organize conference sessions of Postgraduate theses and = dissertations.

Plea= se direct any questions regarding the QQML 2012 Conference and Student Research Competition to: the secretariat of the conference at: secretariat(!)isast.org  

On behalf of the Conference Committee =

Dr. Anthi Katsirikou, Conference Co-Chair
University of Piraeus Library Director
Head, European Documentation Center
Board Member of the Greek Association of Librarians and Information Professionals

anthi(!)asmda.com

 

Jerald Cavanagh BSc Econ, MSc, = MA, Loca= l Committee Co-Chair
Institute Librarian
Limerick Institute of Technology
Limerick, Rep of Ireland

e-Mail:  jerald.cavanagh(!)lit.ie =

 

Padraig Kirby BA (Hons) HdipLIS, Loca= l Committee Co-Chair

Act= ing Senior Library Assistant

The= Library

Lim= erick Institute of Technology

Moy= lish Park

Lim= erick, Republic of Ireland

Pad= raig.Kirby(!)lit.ie

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

If you don't like to = receive messages regarding the QQML2010 Conference, please click here: Unsubscribe

 

 

 

 

------=_NextPart_000_A110_01CC6A9A.3B3EA1D0-- From owner-chemistry@ccl.net Mon Sep 5 09:23:00 2011 From: "=?ISO-8859-1?Q?Gregorio_Garc=EDa_Moreno?= gjgarcia]-[ujaen.es" To: CCL Subject: CCL:G: Charge transfer integral (or electronic coupling) from Gaussian Message-Id: <-45389-110905045259-16933-K2SIUHMYfUainovWkMegDg~!~server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Gregorio_Garc=EDa_Moreno?= Content-Type: multipart/alternative; boundary="------------010404060204020108010801" Date: Mon, 05 Sep 2011 10:51:38 +0200 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Gregorio_Garc=EDa_Moreno?= [gjgarcia_-_ujaen.es] This is a multi-part message in MIME format. --------------010404060204020108010801 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Dear All I am interested in calculating of charge transfer integral (or electronic coupling, t, ) between two molecules, which is a parameter related with charge transport within hopping mechanism. According with dimer model, t can be calculated as: t = , where y(1) and y(2) are the frontier orbitals of the two isolated molecules 1 and 2 in the dimer and F is the Fock operator, see for instance Wang et at. Chem. Sec. Rev., 2010, 39, 423. According with this paper, F (and therefore t) can be obtained directly > from Gaussian package, but I do not know how to calculate it. Can someone help me? Thanks in advance Gregorio --------------010404060204020108010801 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear All
I am interested in calculating of charge transfer integral (or electronic coupling, t, ) between two molecules, which is a parameter related with charge transport within hopping mechanism. According with dimer model, t can be calculated as: t = <y(1) | F | y(2)> , where y(1) and y(2) are the frontier orbitals of the two isolated molecules 1 and 2 in the dimer and F is the Fock operator, see for instance Wang et at. Chem. Sec. Rev., 2010, 39, 423.
According with this paper, F (and therefore t) can be obtained directly from Gaussian package, but I do not know how to calculate it.
Can someone help me?
Thanks in advance
Gregorio

--------------010404060204020108010801-- From owner-chemistry@ccl.net Mon Sep 5 10:27:00 2011 From: "Giuseppe Mallia g.mallia/./imperial.ac.uk" To: CCL Subject: CCL: MSSC2011 - Ab initio Modelling in Solid State Chemistry Message-Id: <-45390-110905102255-3976-SlKByiMc6leJoLdjapfFEQ\a/server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Mon, 5 Sep 2011 10:22:51 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia.{=}.imperial.ac.uk] Few places are still available for attending MSSC2011. Please follow the link: http://www.cse.scitech.ac.uk/database/MSSC2011.jsp If necessary, contact "Jones, DR (Damian)" "Mallia Giuseppe" ~~~~~~~~~~~~~~~~~~~~~~~~~~ MSSC2011 - Ab initio Modelling in Solid State Chemistry London Edition (New Users): Discovering quantum-mechanical simulations with CRYSTAL http://www.cse.scitech.ac.uk/events/MSSC2011/ London (UK), September 19-23, 2011 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 Mon Sep 5 11:02:00 2011 From: "tarzan h tarzan11_11..yahoo.com" To: CCL Subject: CCL: visualize mutiple xyz coordinates Message-Id: <-45391-110905104101-18250-qNX4UiZ3bU6KY/VwEzfYwA|-|server.ccl.net> X-Original-From: "tarzan h" Date: Mon, 5 Sep 2011 10:40:55 -0400 Sent to CCL by: "tarzan h" [tarzan11_11^_^yahoo.com] hi all It would be nice if someone can suggest a software to visulaise multiple molecule coordinates in the xyz format in the single file. thanx in advance From owner-chemistry@ccl.net Mon Sep 5 11:36:00 2011 From: "Nuno A. G. Bandeira nuno.bandeira||ist.utl.pt" To: CCL Subject: CCL: Charge transfer integral (or electronic coupling) from Gaussian Message-Id: <-45392-110905110830-12845-ixkCTrP3PoL0qHNzRisrCw=-=server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1"; format=flowed Date: Mon, 5 Sep 2011 16:08:12 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira{=}ist.utl.pt] Dear Gregorio, You need to work out the connection between the localised and the delocalised perspective in your many body problem depending on your system. The simplest case, which is already worked out in the papers below, would be say a CAS(2,2)SCF in which if you get all the roots involved you obtain t. What chemists call the SOMO-SOMO gap physicists call 2t. To begin read this very important paper by Hay Thibeault and Hoffmann Hay, P. J.; Thibeault, J. C.; Hoffmann, R. J. Am. Chem. Soc. 1975, 97, 4884. and then for a more physical exposition: Calzado, C. J.; Cabrero, J.; Malrieu, J. P.; Caballol, R. J. Chem. Phys. 2002, 116, 2728 -- Nuno A. G. Bandeira, AMRSC Departamento de Química Física i Inorgánica Despatx 207, N4 - Universitat Rovira i Virgili Campus Sescelades, Carrer Marcel.lí Domingo 43007 Tarragona - SPAIN -- From owner-chemistry@ccl.net Mon Sep 5 13:33:00 2011 From: "Carlos Andres Jimenez qcarlos04.:.gmail.com" To: CCL Subject: CCL:G: Problem of memory in semiempirical calculations Message-Id: <-45393-110905132911-30254-aWaDFV+Z1C2x96sq2dkdFw++server.ccl.net> X-Original-From: Carlos Andres Jimenez Content-Type: multipart/alternative; boundary=00221504906b3596bf04ac350c92 Date: Mon, 5 Sep 2011 12:29:04 -0500 MIME-Version: 1.0 Sent to CCL by: Carlos Andres Jimenez [qcarlos04:_:gmail.com] --00221504906b3596bf04ac350c92 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear KRATI JOSHI A word in Gaussian in equivalent to 8 bytes. In that way when Gaussian says "use %memory=3D1285MW to provide the minimum amount of memory required to complete this step", it should be understood as 14600MB required. As you us= e 1000MB for calculations, you only have 125MW of the 1825MW requiered. So I suggest you to use 14600MB (1825MW) at least or 16000MB (2000MW). I hope it helps you. Regards Carlos Andr=E9s Jim=E9nez Chemistry student Universidad de Antioquia Colombia --=20 Carlos Andr=E9s Jim=E9nez Chemistry student Universidad de Antioquia Colombia --00221504906b3596bf04ac350c92 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear KRATI JOSHI

A word in Gaussian in equivalent to 8 bytes. In tha= t way when Gaussian says "use %memory=3D1285MW to provide the minimum = amount of memory required to complete this step", it should be underst= ood as 14600MB required. As you use 1000MB for calculations, you only have = 125MW of the 1825MW requiered. So I suggest you to use 14600MB (1825MW) at = least or 16000MB (2000MW). I hope it helps you.

Regards

Carlos Andr=E9s Jim=E9nez
Chemistry student
Universidad de Antioquia
Colombia



--
Carlos Andr=E9s Jim=E9nez
C= hemistry student
Universidad de Antioquia
Colombia
--00221504906b3596bf04ac350c92-- From owner-chemistry@ccl.net Mon Sep 5 14:07:00 2011 From: "Carlos Andres Jimenez qcarlos04 a gmail.com" To: CCL Subject: CCL:G: [CCL]:G: Problem of memory in semiempirical calculations Message-Id: <-45394-110905134522-9740-f/yADe7xi0JBjyOD3bd2vw-#-server.ccl.net> X-Original-From: Carlos Andres Jimenez Content-Type: multipart/alternative; boundary=bcaec52c6731e948ad04ac354537 Date: Mon, 5 Sep 2011 12:45:12 -0500 MIME-Version: 1.0 Sent to CCL by: Carlos Andres Jimenez [qcarlos04[*]gmail.com] --bcaec52c6731e948ad04ac354537 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear KRATI JOSHI A word in Gaussian in equivalent to 8 bytes. In that way when Gaussian says "use %memory=3D1285MW to provide the minimum amount of memory required to complete this step", it should be understood as 14600MB required. As you us= e 1000MB for calculations, you only have 125MW of the 1825MW requiered. So I suggest you to use 14600MB (1825MW) at least or 16000MB (2000MW). I hope it helps you. Regards Carlos Andr=E9s Jim=E9nez Chemistry student Universidad de Antioquia Colombia --=20 Carlos Andr=E9s Jim=E9nez --bcaec52c6731e948ad04ac354537 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear KRATI JOSHI

A word in Gaussian in equivalent to 8 bytes. In=20 that way when Gaussian says "use %memory=3D1285MW to provide the minim= um=20 amount of memory required to complete this step", it should be=20 understood as 14600MB required. As you use 1000MB for calculations, you=20 only have 125MW of the 1825MW requiered. So I suggest you to use 14600MB (1825MW) at least or 16000MB (2000MW). I hope it helps you.

Regards

Carlos Andr=E9s Jim=E9nez
Chemistry student
Universidad de Antioquia
Colombia


--
Carlos Andr=E9s Jim=E9nez
--bcaec52c6731e948ad04ac354537-- From owner-chemistry@ccl.net Mon Sep 5 22:46:00 2011 From: "William F. Polik polik+*+hope.edu" To: CCL Subject: CCL:G: WebMO Version 12.0 Released Message-Id: <-45395-110905224247-15772-mQgbazzxsHxkiqSAsLLzkw+*+server.ccl.net> X-Original-From: "William F. Polik" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 05 Sep 2011 22:42:32 -0400 MIME-Version: 1.0 Sent to CCL by: "William F. Polik" [polik_._hope.edu] WEBMO VERSION 12.0 RELEASED ==================== WebMO version 12.0 has been officially released and is available for FREE download at http://www.webmo.net/download WebMO is a web-based interface to popular computational chemistry programs including GAMESS, Gaussian, Molpro, MOPAC, NWChem, PC-Gamess, PQS, PSI, QChem, and Tinker. WebMO permits users to build molecular structures, submit jobs, monitor job progress, and view text and graphical results using only a web-browser. This web-based architecture gives users full access to state-of-the-art computational chemistry programs without the need to install any software on their computers. It also minimizes license costs and maintenance time. New features in WebMO version 12.0 include: * Point group detection of exact and nearly symmetric structures * Symmetrization of nearly symmetric structures * Display of symmetry elements * Automatic tracking of job history for sequential calculations * Built-in Cartesian coordinate editor * Enhanced job template editor and template syntax checking * Streamlined execution of externally produced input files * Improved support for Gaussian, Mopac, Gamess, Q-Chem, and Molpro * Labeling of NMR peaks * Dynamic shifting of NMR spectra relative to standard * Gzip format for archive files * Improved filtering of displayed jobs, e.g., custom date ranges * Improved Mac compatibility (workarounds for Mac-specific Java bugs) * Support for most recent versions of Perl * Numerous user interface enhancements and bug fixes TEACHING SYMMETRY WITH WEBMO ============================ The most dramatic new feature in WebMO 12.0 is symmetry awareness! WebMO displays the point group of editor structures in real-time. WebMO can detect nearly symmetric structures, and then exactly symmetrize them to the desired point group with a single click. And WebMO can display any or all of the symmetry elements (inversion center, proper and improper axes, and reflection planes), even as the molecule is manipulated in 3-D. Instructors can use this feature to display less-than-obvious symmetry elements (e.g., perpendicular C2's in staggered ethane). Students can see what symmetry elements comprise different point groups. Computational chemists can symmetrize nearly symmetry molecules to increase computational efficiency, as well as verify that their input structure has the intended symmetry. WEBMO WORKING DEMO ================== WebMO is a web-based product, so you don't need to install any software on your computer to use it! Simply go to http://www.webmo.net/demo click the WebMO Demo Server link, login as username="guest" and password="guest" (without the quotes), and try out the latest features of WebMO! If WebMO meets your needs, you can then download a copy and install it locally on your Linux, Windows, or Mac computer. Enjoy! The WebMO Team