A Quick Introduction to the WebMO Computational Interface

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Presentation transcript:

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

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: http://www.webmo.net/

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

Job Manager

Create New Job

Molecule Builder

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

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;

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

Build- Continue to Job Options

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

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

Job Options Contd. Preview Tab Advanced Tab

Submitted to the Job Queue

Completed and View Job

View Job

View Job: Calculated Quantities

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

View Raw Output

Raw Output