Subject: CCL: Summary on Front End Programs for Gaussian

From: "Samuel A. Abrash" <[email-masked]>
Date: Thu, 14 Mar 2002 11:14:59 -0500

Folks,
         Here's the summary for my request that people send me evaluations 
of front-end programs for Gaussian.
1) Hi,
take a look at Molekel:
http://www.cscs.ch/molekel/
This is for free in binary form, runs on many platforms, probably also
on Sun. Not a builder, but capable of reading gaussian log and cube
files. Can make nice pictures. The developers are always willing to
help. I am using it because it runs on most platforms, does not cost
anything (unlike spartan and gaussview) and can do really nice
representations (check out the screenshot section of their web page).
Please summarize the results.
Best regards,
Chris Klein

2) Sam,

Regarding the front end program: I use both GaussView and Spartan. I
personally believe that Spartan is considerably easier to use in this
regard. Breaking and creating bonds between available valences is a
one-step action in Spartan, while for GaussView it requires bringing up a
dialog box. I also find that I sometimes inadvertently stick a rogue atom
into GaussView while model building and its not till my calculation is
taking much too long do I realize that the atom is there but outside of my
viewing window (of course, that's a reflection of my own carelessness)!
I've never had this problem with Spartan. I often use Spartan for structure
building, save it in PDB format, and open it in GaussView to create the job.
Hope this helps.

Gary W. Breton
Chair and Associate Professor
Department of Chemistry
Berry College
PO Box 495016
Mount Berry, GA 30149

3) Dear Prof. Abrash,
I am a faculty member at Virginia Tech doing research in quantum chemical
methods development. With regards to you post to CCL, you might like
to consider the WebMO program (www.webmo.net). I used this program as a
front-end to Gaussian with my graduate-level quantum chemistry class this
past Fall. In my opinion, the WebMO interface is very well designed.
It was perfect for my class because it enabled me to introduce the
students to modern quantum chemical calculations without having to teach
them non-transferable technical skills such as the UNIX operating system,
text editors, and z-matrix construction, or have to provide access (either
network or physical) to the computers in my laboratory. Armed only with
a decent web browser, the students were free to apply the theoretical
methods about which they had learned in lecture to homework problems and
independent projects. In the end, the class ran over 3000 calculations
in a four-week period.
I'm also thinking about trying to connect the interface to my own quantum
chemical package as it would make set up for large calculations very
convenient.
Sincerely,
-Daniel
-- 
T. Daniel Crawford Department of Chemistry
[email-masked] Virginia Tech
www.chem.vt.edu/chem-dept/crawford Voice: 540-231-7760 FAX: 540-231-3255

4) Sam,
At 08:44 AM 1/22/02, you wrote:

We have used WebMO (www.webmo.net) as the front/back end for Gaussian in
our Chemistry 347 course, Molecular Modeling, at Hope College during the
last two years. Because of the familiar web-based interface, students get
up-and-running on it with about 30 minutes of instruction. WebMO supports
almost all of the exercises that are given Foresman & Frisch's "Exploring
Chemistry with Electronic Structure Methods", which we use as a textbook
for the course.
WebMO differs architecturally from Spartan and GaussView in that it is a
web-based interface to Gaussian, rather than a single-user program for
Gaussian. The advantages for the students/users are:
* a familiar web-based interface
* the ability to access the program from anywhere, e.g., their dorm room
computers.
The advantages for the faculty/administrators are:
* the ability to share computing resources among multiple users
* only installed once, so far less maintenance
* WebMO is free, so there is no financial risk in trying it out.
Although I can't tell from your email, it sounds like you might have
multiple Suns, each with their own copy of Gaussian. In this case, WebMO
Pro might make sense, as it supports multiple remote servers. That is, you
can install one copy of WebMO Pro on one Sun that operates as a web-server,
and it then queues and submits computational requests to servers that are
free. In this way, one student can be simultaneously running jobs on
multiple CPU's. Single-user interfaces like Spartan and GaussView do not
have this capability, by definition.
You might also contact Matt Elrod at Oberlin College
([email-masked]) and Daniel Crawford at Virginia Tech
([email-masked]), who have also both used WebMO in their classes. Daniel
used it a graduate course on computational chemistry, and his students ran
over 3,000 jobs using WebMO as the front end!
Please summarize the responses you receive to CCL!
Thanks,
Will Polik ([email-masked])

Samuel A. Abrash
Associate Professor
Department of Chemistry
University of Richmond
Richmond, VA 23173
Phone: (804) 289-8248
Fax: (804) 287-1897
E-mail: [email-masked]
http://www.richmond.edu/~sabrash
"Research is to teaching as sin is to confession - if you don't participate 
in one you don't have anything to say at the other."