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Vibrational mode analysis Log Out | Topics | Search
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WebMO Support Forum » Feature Requests » Vibrational mode analysis « Previous Next »

Author Message
miaoms
Unregistered guest
Posted on Thursday, February 01, 2007 - 5:04 pm:   

Dear users,

I have a request. We are doing vibrational mode calculation for large molecular crystals. We can obtain the frequencies and the eigenvectors. However, the program can not do symmetry analysis and tell us the IrrRep for certain mode. Does WebMo has this feature? For example, take eigen vectors of vibrational mdoes as an input and tell the IrrRep and maybe also run the animation. I can convert our output to any format. If WebMo cannot, is there any other utility can?

Thanks.
Miaoms
JR Schmidt
Moderator
Username: Schmidt

Post Number: 1
Registered: 11-2006
Posted on Friday, February 02, 2007 - 9:13 am:   

WebMO only parses the information that is given by the computational program, and does not do any independent calculations on its own. Thus, if the program does not provide a symmetry analysis, WebMO will not be able to provide that information either.

If you wish to display an animation of the vibrational mode, then WebMO may be able to help. If the computational program is one of those that we support (Gaussian, GAMESS, MOPAC, QChem, NWChem...) then you can import the output file, and visualize the results within WebMO.

If the output file is NOT from one of those programs, then WebMO cannot import the file directly. You would have to try can convert the output to one of those formats, etc.
Anonymous
 
Posted on Friday, May 18, 2012 - 10:02 pm:   

Hello, I am struggling to find transition state with gaussian, for example SiH2 + H2 ---> SiH4, and I don't what steps to do. I appeciate to have assistant, thanks a lot
Anonymous
 
Posted on Friday, June 10, 2016 - 10:50 am:   

The output for the vibrational modes has a "?" in the symmetry field, such as ?A, ?B and so forth. We are running WebMO 16.0.005e. Has anyone else encountered this problem? Thank you.
henrygoodday
Unregistered guest
Posted on Tuesday, November 15, 2016 - 7:35 am:   

Dear users,
we have problems visualizing IR Spectra with WebMO from G09 calculations. According to tech info this should be possible, but how?

Thanks,

Marc
JR Schmidt
Moderator
Username: Schmidt

Post Number: 542
Registered: 11-2006
Posted on Tuesday, November 15, 2016 - 9:53 am:   

Please post a sample output file for a failed calculation. This seems to work fine in all our testing and no other users have reported this problem.

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