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brettbode / wxmacmolplt

wxMacMolPlt is a graphical user interface principally for the GAMESS program
https://brettbode.github.io/wxmacmolplt/
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Raman intensity parsing issue #131

Closed brettbode closed 3 years ago

brettbode commented 3 years ago

I got the exam39.log file for which simulate Raman spectrum and Hyper-Raman spectrum for CH4(methane), from GAMESS. The MacMolPlt used as a reader to read the data from Exam39.log. I am trying to extract the Raman intensity from exam39.log file. However, MacMolPlt seems just give me the IR intensity with the Raman Intensity page is all blank.

brettbode commented 3 years ago

Checked in code that works for exam39 and hopefully general TDHFX runs.