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C. Quickstart Tutorial

This C++ tutorial covers the details of C. Quickstart Tutorial.IN this PDF covers For you to run WebMO, your system administrator will have established a WebMO user account for you and ha have provided you with a user name and password.

1. WebMO I 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
! Coordinat 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.
Editor
The WebMO Editor has 3 tools:
! View: rotate, translate, or  zoom molecule
! Build: add new atoms, bonds, or fragments
! Adjust: change  bond lengths, bond an angles, or dihedral angles
IMPORTANT  TIP: The status lin line at the bottom of the  Editor indicates the current tool and the editing operations that are possible.
Choose Computational Engine
The WebMO interface supports the following computational chemistry programs:
Configure Job Options
The details of the Configure Job Options page depend on the specific  computational  engine chosen. In general, however, you will be able to:
Job Manager
Jobs submitted  to WebMO are queued  and then run at the first  available opportunity. If no other jobs are currently queued or running ,the submitted job will be run immediately.
Vie View Job
At the top of the View Job page is a display of the molecule’s geometry, which can be rotated, translated, and zoomed using the toolbar buttons as  describe bed above in the Editor section. Selecting 2, 3, or 4 atoms will display the corresponding bond length, bond an angle, or dihedral angle.
D. WebMO Pro
WebMO Pro is a  commercial add-on to the freeware WebMO computational  chemistry package.It features a variety of powerful enhancements that a are suitable for advance e advanced education, ducation, research-le -level, or el, comm commercial ercial users users.

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Resource: http://chemistry.ncssm.edu/QuickStart.pdf
Posted By : Janaina miranda
On date : 07.25.08

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