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WebMO Support Forum » Administering WebMO » Interface Manager » Limiting job options « Previous Next »

Author Message
Jamie Platts
Posted on Thursday, October 09, 2003 - 6:53 am:   

Hi there - I'm using WebMO as a teaching tool, and would like to limit the number of job type options available from the pull down menu...don't want someone to start a G2 run on buckyballs!

Limiting the methods and basis sets is OK, but I can't see where calculation type (eg molecular energy) are coded in the HTML/CGI. Any suggestions would be gratefully received.
William Polik (Polik)
Posted on Thursday, October 09, 2003 - 8:18 am:   

Calculation types are defined by job template, e.g., gaussian.tmpl, rather than in the HTML/CGI files. This allows users to define new (or in your case eliminate) job types.

Job templates are described both in the WebMO User's Guide (Chap. 6, Section J, p. 69) and in the online documentation (Help: Creating job templates).

As stated in the WebMO User Guide:


Each calculation type for a computational engine is defined by a job template file, e.g., gaussian.tmpl, which is located in the {cgiBase}/interfaces directory. Additional jobs may be defined by adding to this template file. The syntax of job template files is described in online documentation that may be accessed from any Help button. Scroll down to the bottom of the help page, click on the 'Program' link, and then click on the 'Creating job templates' link.

Changes to template files in the WebMO {cgiBase}/interfaces directory affect all users. However, WebMO Pro also permits users to define their own private templates by inserting a job template file into their own WebMO directory, {userBase}/{username}. These calculation types will appear only on that userís Configure Job Options page.

Carlos Bueno
Posted on Tuesday, May 25, 2004 - 12:55 pm:   

I need to know the keywords to do a calculation to obtain: electro affinities, electronegativities and ionization potential, and where appears this data in the output file.
William Polik (Polik)
Posted on Tuesday, May 25, 2004 - 1:18 pm:   

WebMO supports the most common job types, although not all possible calculations. Users wishing to do specialized calculations like these must consult the Gaussian manual for how to run these types of jobs. The route section, in which keywords are specified, can be set in the WebMO Configure Job Options page by choosing Calculation: Other or by choosing Preview Input File and editing the input file.
Posted on Friday, July 07, 2006 - 2:14 am:   

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