[CHM Research] Using Molden

[Andrew J. Pounds]

Today I want you try try and learn how to use Molden to build an input 
file for Gaussian.  To get you started, watch the following YouTube video...

https://www.youtube.com/watch?v=6vTQK0pPiKE


Try to create the following five molecules and save them in "Gaussian 
Format".

1. Water
2. Ethanol (see if you can use the fragment library)
3. Triphenylphosphine (again, try and use the fragment library for the 
phenyl groups)
4. Tetraphenylphosphine (ditto)


and finally... this molecule. 
<http://www.chemspider.com/Chemical-Structure.8612614.html>


In building this one, please remember to properly terminate all of your 
carbons.  You will also want to make heavy use of Molden's ability to 
use fragments. It will take some playing around and trial and error for 
you to learn how to use Molden -- but a little effort spent now will 
really pay off later.

After you create each of the files look at them in your favorite editor 
(presumably gedit or evim).  You will have to modify these files to 
actaully get them to run in Gaussian -- but that will be our next task. 
*Let me know what problems you have.*  When you are done, e-mail me all 
five files so I can look a them.



-- 
Andrew J. Pounds, Ph.D.  (pounds_aj at mercer.edu)
Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627
http://faculty.mercer.edu/pounds_aj

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