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University of Alaska Fairbanks
Department of Chemistry and Biochemistry

 

A Pi molecular orbital of PABA, and hyperlink to login page
To login, click this graphic.

Updated 6-9-2021

This site provides quick access to the Gaussian, ORCA, and  MOPAC quantum mechanics programs via WebMO, a graphical web-based interface used by chemists to construct molecular models, carry out quantum calculations, and view calculation results.
 
There are 3 ways to log in to WebMO at this site:
(1) If you are using this site for a chemistry class, enter your UAF username (jsomebody, rather than jsomebody@alaska.edu) and password. And, using the drop-down menu, choose a group that has been defined for your class, and enter the group password. Subsequent logins do not require choosing a group.
(2) If you are not using this site for a chemistry class, you may still log in. In this case, enter your UAF username and password, and select the General group using the drop-down menu. Leave the password box empty.
(3) Enter a dedicated username and password assigned by your instructor or the system administrator (jwkeller/at/alaska.edu).
 

Alternate WebMO servers. If for some reason the UAF chem dept WebMO servers are down or unreachable, the following sites can be used:
 -- The WebMO working demo at Hope College, MI,  
 -- The WebMO site of the UAF Geophysical Institute.
 

How to log on and carry out geometry optimization and frequency calculations on the H2O molecule.
Only a browser (Chrome, Firefox, or other) is required. Click the WebMO icon at the top-right of this page to go to the logon page. Login with your username and password (see above).

Click the New Job tab, Create New Job. Draw a small molecule like H2O as follows: click the red Build icon that looks like a water molecule, which is topmost on the left-hand toolbar. Touch the letter O on your keyboard, then left-click in the workspace. Now do Clean-Up, Comprehensive-Idealized (or click the "broom icon" in the left toolbar). Click the > arrow at the bottom right. On the Choose Computation Engine page choose Gaussian, Select Server, First Available, and click the > arrow. In the Calculation box, choose Optimize + Vib Freq;  choose theory, B3LYP (the default), 6-31G(d,p) basis set, Charge = 0, and Singlet multiplicity.  Submit the job by clicking the > arrow at the bottom right. The Job Manager should first say Queued, then Running, then after a few seconds, Complete.

To see the results, click the magnifying glass icon. To animate a vibration, scroll down to the Vibrational Modes table near the bottom of the View Job page, click the "animate" icon of whichever vibration you wish to see. To stop the animation, click the "Reset Viewer" button at the bottom of the molecule workspace. 

A more detailed WebMO How-To webpage. This shows screen shots of setting up a optimization and frequency calculation (in Gaussian) for protonated methylamine (CH3NH3+) using a standard ab initio method (B3LYP/6-31G(d,p)).
 

More details.
 
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