A Quick Introduction to the WebMO Computational Interface

Chem 6V19Spring 2014

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

RotateTranslate

ZoomBuild

Periodic TableAdjust

Adjust Bond LengthComprehensive Clean-up using Ideal Geometry

Comprehensive Clean-up using MechanicsSymmetrize

Display Symmetry ElementsUndo

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

Continue

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.

Advanced Tab

Preview 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