Transcript bYTEBoss IntroWebMO_final

A Quick Introduction to the WebMO
Computational Interface
Chem 6V19
Spring 2014
What is WebMO?
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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
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Has a built in molecule builder (3D java editor)
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WebMO website: http://www.webmo.net/
Login
WebMO Login node: http://gelbvpn1.utdallas.edu/~webmo/cgibin/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
Continue
Choose Simulation Package
Gaussian Web Page: http://www.gaussian.com
Job Options
Examples of Calculations:
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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