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

2. Allows easy access and setup of simulations.
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:

3. Login
WebMO Login node:

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

11. Choose Simulation Package
Gaussian Web Page:

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