C. Quickstart Tutorial

Short Description
C. Quickstart Tutorial. Login. For you to run WebMO, your system administrator will have established a WebMO user account …

Website: chemistry.ncssm.edu | Filesize: 375kb

Content
1. WebMO Introduction
! Saddle calculation
! Vibrational frequencies, spectra, and motions
! UV-VIS frequencies and spectra
! NMR frequencies and spectra
! Thermochemistry
! Molecular orbitals and electron density isosurfaces
! Electrostatic potentials
! Nucleophilic and electrophilic frontier orbital densities
! IRC calculation
! Coordinate scan
C. Quickstart Tutorial
Login
For you to run WebMO, your system administrator will have established a WebMO user account
for you and have provided you with a username and password.
Start your web browser, and type in the location of your WebMO implementation. The URL will
be something like
http://server.domain.edu/~webmo/cgi-bin/login.cgi
Enter your Username and Password on the WebMO Login page and click Login. You will
enter the Job Manager page.
WebMO Login Page
21. WebMO Introduction
Job Manager
After logging in, you will be on the WebMO Job Manager page. This page displays your account
information (username and compute time limits), the number of currently queued jobs, and a list
of jobs you have submitted and/or run.
Click Create New Job near the bottom of the page to start a new job.
WebMO Job Manager Page
Build Molecule
The Build Molecule page allows you to draw the 3-D chemical structure for which you wish to
perform calculations. Initially the display in the page will be blank, indicating that no molecule
has been drawn. A navigation bar at the bottom of the page describes your progress in building
the molecule, choosing a computational engine, setting job options, and submitting your job.
Click Open Editor to invoke the 3-D molecular editor and build a molecule.
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