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April 7, 2020

Allowing optimization by selection of... Log Out | Topics | Search
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WebMO Support Forum » Feature Requests » Allowing optimization by selection of molecules « Previous Next »

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Posted on Wednesday, June 23, 2010 - 1:38 pm:   

I would like to have my students look at three molecules at the same time to compare / contrast properties. In Build mode, I can select one of the molecules and rotate, but I cannot actually optimize the selected molecule. When I optimize and find the dipole, WebMO treats the three molecules as one and so the dipole moment is in respect to the entire thing. Is it possible to select one molecule of the three built in a single window?
JR Schmidt
Username: Schmidt

Post Number: 155
Registered: 11-2006
Posted on Wednesday, June 23, 2010 - 2:18 pm:   

I'm not sure EXACTLY what you mean. The best way to accomplish what you want is by three separate calculations! You could still easily allow students to compare between molecules by having them open three browser windows / tabs, one for each molecule.

Otherwise, if you start with three molecules in a single window, you can always just select / delete the two you don't want, before doing a Gaussian / MOPAC calculations. But Gaussian / MOPAC will always give a dipole with respect to ALL atoms / molecules, and there is nothing that can be done about that.
Stephen P. Molnar
Unregistered guest
Posted on Tuesday, December 06, 2016 - 8:04 am:   

How do I add solvents?
Will Polik
Username: Polik

Post Number: 32
Registered: 7-2000
Posted on Tuesday, December 06, 2016 - 8:45 am:   

Similar to adding new basis.sets
you can edit the {engine}.html file and add new solvents that will then appear in the Advanced Job Options tab.

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