Submitted by Laurel Morton / Eastern Kentucky University on Wed, 11/10/2010 - 15:11
Forums
I'm trying to incorporate some computational chemistry into my upper-division Inorganic and grad level courses and wondering which would be better.  Currently we don't do any computational in the department (shame shame!) and I'm trying to fix that by incorporating into the 400-level lab and lectures as well as our graduate level advanced inorganic course.  Since I know little about either software I'd like to get a feel for what others like and don't like about each program, costs to students and departments, ease of use and learning, etc.
Adam Johnson / Harvey Mudd College

As near as I can tell, they both do the same thing.  They have different interfaces, but to the casual user, they are probably identical. 

I use Gaussian because a) we have a site licence and b) my computational colleague and collaborator uses it, so I can ask him if (when) I have questions.

I'm sure a computational chemist could come up with all sorts of reasons why one is better than the other.  But there are two computational chemists in Claremont, and (if I recall correctly) one uses Spartan and the other Gaussian.

Adam

Wed, 11/10/2010 - 23:16 Permalink
Nancy Williams / Scripps College, Pitzer College, Claremont McKenna College
My understanding is that Gaussian is a slightly better program from the perspective of the computational chemist, but Spartan is easier for the causal user to use (a reason why WebMO has been popular-it's a user friendly "front end" to Gaussian). How much do you plan to use it for high end calcs vs. teaching?
Fri, 11/12/2010 - 23:49 Permalink
Lori Watson / Earlham College
I'm glad you're looking at including computational chem!   I think that Gaussian has a lot more features (methods, functionals, included basis sets) than Spartan, and is much better at running jobs which should be parallelized (big ones!) or jobs with Ln/Ac elements.  I guess the question is would you use the extra features?  Spartan is easier to use (lots of "click the box" features) than the command line version of Gaussian, but my sense is that (inorganic) students who go on to do compuations in grad school will probably use Gaussian.  I use Gaussian with WebMO as the "front end" graphical interface (so I don't need to teach my students UNIX) to get some of the ease of use features of Spartan with the more powerful (and useful for my research) Gaussian program.  Gaussian also sells an interface (GaussView) which should make it as easy to use as Spartan (my memory is that it doesn't come cheap--and WebMO did most of the same things, as well as interface with multiple computational programs, for less $$$).  My students (undergrad p-chem and inorganic) have had very little trouble learning to use it. 
Mon, 11/15/2010 - 14:18 Permalink
Maggie Geselbracht / Reed College
And here's a great resource that Lori created for faculty to help with introducing computational chemistry to undergraduates!  This is one of our "5 slides about" learning objects entitled Basics of Computational Chemistry.  Buried in here are useful tips on Gaussian and WebMO!  If you use this or any of the other computational chemistry learning objects from VIPEr, please post a comment and let the community know how they worked for you.
Mon, 11/15/2010 - 18:26 Permalink
Marco Zimmer-De Iuliis / University of Toronto

You could also try looking into GAMESS - it is free of charge and is a very powerful program.

http://www.msg.chem.iastate.edu/gamess/

 It is very easy to build input files using free molecular modeling programs such as:

MacMolPlt (free of charge)

https://brettbode.github.io/wxmacmolplt/MacMolPlt_Manual.html

and Avogadro (free of charge)

http://avogadro.openmolecules.net/wiki/Main_Page

Tue, 11/16/2010 - 15:40 Permalink
Laurel Morton / Eastern Kentucky University

Thank you for all the input.  I think the choice has been made for me unfortunately (or fortunately).  The Pchem prof here wants Gaussian and has convinced everyone (including myself) that its more useful for research and teaching and we should use it.  So if we can get the funding for the site license I think we are going that route in the near future.

 My intention in using computational in inorganic is to introduce students to MO calculations.  I might be able to use it for research also at some point, so that will be a plus.

Thu, 12/09/2010 - 13:06 Permalink