| 9:51:16 AM PDT - Fri, May 17th 2013 |
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Does TDDFT calculations with NWChem.6.1 provides with oscillator strength and not actual intensity? Is there any way to get the actual intensities along with oscillator strength? A clue would be of much help. I have gone through the slides of NWChem presentation in which there was a test calculation for TDDFT of water molecule.
http://institute.loni.org/NWChem2012/documents/2_NWChem_Intro.pdf
(page 26-27)
I was able to reproduce the roots in terms of excitation energy but the intensity in the particular plot has a factor for the oscillator strength. The values are also too low to be the extinction coefficient. What exactly could be the y-axis and its relation with the oscillator strength? Any help would be appreciated. Thanks in advance.
Best regards,
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