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A Quick Introduction to the WebMO Computational Interface

Chem 6V19 Spring 2014. A Quick Introduction to the WebMO Computational Interface. What is WebMO?. WebMO is a Web-based interface (run from a web browser) to computational quantum chemistry packages. Draw 3D structures Run calculations View results

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A Quick Introduction to the WebMO Computational Interface

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  1. Chem 6V19 Spring 2014 A Quick Introduction to the WebMO Computational Interface

  2. What is WebMO? • WebMO is a Web-based interface (run from a web browser) to computational quantum chemistry packages. • Draw 3D structures • Run calculations • View results • Allows easy access and setup of simulations. • Features support for a wide array of simulation packages • Including: Gamess, Gaussian, MolPro, Mopac 7/93/200X, NWChem, PQS 3.3, PSI 4, QChem, Tinker, PWSCF (Quantum Expresso), and VASP • Has a built in molecule builder (3D java editor) • WebMO website: http://www.webmo.net/

  3. Login WebMO Login node: http://gelbvpn1.utdallas.edu/~webmo/cgi-bin/webmo/login.cgi

  4. Job Manager

  5. Create New Job

  6. Molecule Builder

  7. Build Molecule Buttons Rotate Translate Zoom Build Periodic Table Adjust Adjust Bond Length Comprehensive Clean-up using Ideal Geometry Comprehensive Clean-up using Mechanics Symmetrize Display Symmetry Elements Undo Redo Preferences

  8. Build Example Mode: Build Current atom to place (Type atomic symbol from keyboard or use Periodic Table button to change) Click to add atom; click atom and drag to another to add a bond;

  9. Import Molecule Importable Formats: • MOL • SDF • PDB • CIF • XYZ • Gaussian • Gamess • Mopac • Molpro • NWChem • Tinker • Qchem

  10. Build- Continue to Job Options Continue

  11. Choose Simulation Package Gaussian Web Page: http://www.gaussian.com

  12. Job Options Examples of Calculations: • Molecular Energy (Single Point Energy) • Geometry Optimization • Vibrational Frequencies • Molecular Orbitals

  13. Job Options Contd. Preview Tab Advanced Tab

  14. Submitted to the Job Queue

  15. Completed and View Job

  16. View Job

  17. View Job: Calculated Quantities

  18. View Job: Display a Quantity/Result Example: Show dipole moment

  19. View Raw Output

  20. Raw Output

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