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July 17, 2019

Visualization of UV/VIS spectra Log Out | Topics | Search
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WebMO Support Forum » Feature Requests » Visualization of UV/VIS spectra « Previous Next »

Author Message
Christian Grunwald
Unregistered guest
Posted on Tuesday, December 02, 2008 - 4:00 am:   

WebMO can be used to visualize calculated UV/VIS spectra. However, until now the "oscillator strength" (for instance calculated with PC-Gamess) is not used. Instead, all individual peak heights are set to 1. Different peak heights result from the overlap of Gaussian curves around the calculated locations. I think that it would be useful to include the oscillator strenght' to construct more realistic spectra.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 57
Registered: 11-2006
Posted on Tuesday, December 02, 2008 - 9:13 am:   

The oscillator strength IS used when available (for example, in Gaussian). If the oscillator strength is available in the PC-GAMESS output I will parse it out and use it in the display.
Christian Grunwald
Unregistered guest
Posted on Thursday, December 04, 2008 - 2:34 am:   

Thank you! Attached please find an example generated with the up-to-date version of PC-Gamess (CH2O2_output.log).
text/plainPC-Gamess Output file
CH2O2_output.log (98.2 k)
Stephen Foulger
Unregistered guest
Posted on Wednesday, January 07, 2009 - 12:53 pm:   

Is there a way to output the IR spectrum in data viewer into a CSV or other simple text format? I do not want to write a script to cull the info from the raw data. thanks.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 67
Registered: 11-2006
Posted on Thursday, January 08, 2009 - 10:53 am:   

There is currently NOT a way to do this, but the ability to save the spectral lines as a CSV file would be a great addition. Looks for this in the future.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 68
Registered: 11-2006
Posted on Thursday, January 08, 2009 - 10:55 am:   

Actually, if you do a spread sheet summary of the job, the spectral lines will be included (but not in a convenient form).
Anonymous
 
Posted on Friday, July 06, 2012 - 2:43 pm:   

hello Schmidth sir ,
i am new to gamess. i wanted to confirm which formula is used by gamess to calculate oscillator strength in exam08 out of the following two i know.
os=1.44x10^-19 int[e(v)dv]
or
os= containing transition moment integral.
and
is it possible for us to directly get a plot of absorption curve in webmo from the gamess ?
Zhengzheng Li
Unregistered guest
Posted on Wednesday, October 17, 2012 - 5:45 pm:   

could you please teach me how to calculate uv spectra from gamess calculations?

please email me back, thanks!

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