1. WebMO: A Web-Based Interface for MOPAC Jordan R. Schmidt and William F. Polik Department of Chemistry, Hope College, Holland, MI 49423

2. Outline What is WebMO? Traditional Computational Chemistry WebMO – Computational Chemistry on the Web Live Demonstration (www.webmo.net)

3. What is WebMO? A free, web-based interface to computational chemistry Provides a graphical front-end for job creation and visualization of results Interfaces with traditional computational packages such as MOPAC, Gaussian, and GAMESS

4. Traditional Comp. Chemistry Barriers to General Use Used only by computational chemistry “specialists” due to difficulty and expense Input given through complex text files Voluminous text output TheoryJob Options Geometry

5. Traditional Comp. Chemistry Barriers to Educational Use Adequate computational resources Requires high-end computers Requires installation and maintenance of specialized software on each computer Requires multiple licenses for a classroom Steep learning curve Large time investment required to learn the intricacies of each program and input file format Detracts from time that could be used to learn the theory and practice of computational chemistry

6. WebMO Computational Chemistry on the Web Nearly complete accessibility – Web browser and computer are only requirement Single, intuitive interface to every program Graphical display and summary of results, rather than pages of text Makes computational chemistry readily accessible to non-specialists - Undergraduates - Research students - Synthetic chemists

7. WebMO Key Features Users draw structures in a 3D java editor, run calculations, and view results, all from their web browser No software to install on the client No software to install on the client Support for MOPAC 6/7/2000, Gaussian 94/98, and GAMESS Simple enough for undergraduate curriculum; flexible enough for research Simple enough for undergraduate curriculum; flexible enough for research

8. WebMO Live Demonstration A live demonstration of WebMO is available by clicking on the following link http://ernst/cgi-bin/webmo/login.cgi

9. WebMO Login

10. WebMO Build Molecule

11. WebMO Editor

12. WebMO Editor Menu Items FileEditViewTools BuildAdjustClean-UpHelp

13. WebMO Editor WebMO Editor Dialog Boxes

14. WebMO Computational Engine

15. WebMO Choose Computational Engine

16. WebMO Job Options

17. WebMO Configure Job Options

18. WebMO Job Manager

20. WebMO View Job

21. WebMO Visualize Results Dipole Moment Partial Charge

22. WebMO Visualize Results Vibrational ModeIR Spectrum

23. WebMO Visualize Results Table of Results NMR Spectrum

24. WebMO Pro Visualization of Molecular Orbitals

25. WebMO Pro Visualization of Electronic Properties

26. WebMO Pro Z-Matrix Editor & Coordinate Scanning

27. WebMO Pro Multiple Remote Computational Servers

28. WebMO Pro Spreadsheet Summaries

29. WebMO Requirements Server Requirements Unix based server (Linux, IRIX, Solaris, AIX,...) Web server capable of executing CGI scripts Significant free space for user files and scratch files MOPAC 6/7/2000, Gaussian 94/98, or GAMESS Client Requirements Netscape 4.07+ (PC, unix), IE 4.0+ (PC, unix), or HotJava 3.0+ (PC, Macintosh)

30. WebMO Usage Downloads:> 1,400 (as of 3/02) Types of users: - Undergraduate courses - University research - National labs - Industry

31. WebMO Cost

33. WebMO Features WebMOWebMO Pro 3-D Java Editor Supported Engines - Gaussian 94/98 - GAMESS - MOPAC 6/7/2000 Graphical & Text Results - Vibrational Modes - IR/NMR Spectrum - Partial Charge - Dipole Moment - Access to Raw Output - Molecular Orbitals

34. WebMO Features (cont.) Job Manager - Monitor Running Jobs - Restart Failed Jobs - Download Jobs - Import Existing Jobs - Spreadsheet Summaries On-Line Administration - Add/Edit/Delete Users - View Jobs from All Users - Configure WebMO/System Settings - Remote Computational Servers PriceFree$995 WebMOWebMO Pro

35. WebMO Technology Web Browser Java AppletsHTML JavaScript WWW Server HTTP Perl Computational Engine Text Output CGI Client (PC, Mac, Unix) Server (server.chem.hope.edu)

36. WebMO Technology Web Browser Java AppletsHTML JavaScript WWW Server HTTP Perl Computational Engine Text Output CGI Client (PC, Mac, Unix) Server (server.chem.hope.edu)

37. More Information WebMO Homepage Working demo Free download Computational chemistry course notes/exercise Support material of general interest http://www.webmo.net

38. Acknowledgements Hope College Department of Chemistry Beckman Foundation FQS Poland