|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.
Post Number: 57
|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.
|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).
|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.
Post Number: 67
|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.
Post Number: 68
|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).
|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= containing transition moment integral.
is it possible for us to directly get a plot of absorption curve in webmo from the gamess ?
|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!