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Implementing and Exploring WebMO as a Web-Based Udergraduate Quantum Chemistry Environment

Implementing and Exploring WebMO as a Web-Based Udergraduate Quantum Chemistry Environment. Per Haakon Thrane-Nielsen (UG) Arlen Viste Augustana College Sioux Falls SD 57197. Abstract. WebMO:

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Implementing and Exploring WebMO as a Web-Based Udergraduate Quantum Chemistry Environment

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  1. Implementing and Exploring WebMO as a Web-Based Udergraduate Quantum Chemistry Environment Per Haakon Thrane-Nielsen (UG) Arlen Viste Augustana College Sioux Falls SD 57197

  2. Abstract WebMO: • Web-based environment for working with major quantum chemistry packages (Gaussian, GAMESS, and MOPAC) • Free licensing generously encouraged by Hope College Augustana College Implementation: • Installed on an IBM RS/6000 server under Aix 4.3 • Implemented to work with Gaussian 94 and GAMESS • MOPAC not implemented so far • Applied to small organic molecules

  3. Web-Based Tools Related to Quantum Chemistry • Simple Hückel Molecular Orbital Theory Calculator • MolSurf • WebMO

  4. Installation • Free licencing encouraged by Hope College • WebMO downloaded from Hope College web-site • Installed on IBM RS/6000 under Aix 4.3.3 Unix OS • Gaussian 94 installed for several years • GAMESS downloaded, compiled, and installed

  5. Comments and Results • Straightforward installation of WebMO • WebMO – building molecules w/ visual editor based on Java applet • For both GAMESS and Gaussian a template file needed conversion from Ascii DOS to Unix • Calculations completed ok for the most part • There seemed to be more failed attempts when using existing geometry, compounds other than C H O N, and more in GAMESS than Gausian

  6. Administration

  7. GAMESS

  8. Partial Charges

  9. IR Spectrum

  10. Normal mode of vibration for the strong band at 761.12 cm-1

  11. Gaussian

  12. Partial Charges

  13. IR Spectrum

  14. Normal mode of vibration for the strong band at 1284.2984 cm-1

  15. 1H NMR Spectrum

  16. 13C NMR Spectrum

  17. Graphical Display of Probability Density Contour Surfaces WebMO does not include provision for graphical display of probability density contour surfaces for molecular orbitals or total electron density. This can however be displayed through such software as Molekel or gOpenMol. In WebMO one can add keywords such as POP=FULL to a Gaussian 94 run to enable Molekel to produce these graphics.

  18. Graphical Display of Probability Density Contour Surfaces Allene electron density w/ electrostatic potential

  19. Conclusion WebMO has been successfully installed on the IBM RS/6000 computer at Augustana College. It has been tested and successfully applied to quantum chemistry calculations on small organig molecules. It is a useful tool, particularly for students in undergraduate Chemistry. The Hope College developers of this software have done a valuable service for the academic community.

  20. Acknowledgments • Hope College • Augustana College Chemistry Department

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