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Questions related from Parag Agarwal
This is part of output file of TD-DFT analysis of a molecule. My question is that if I want to do assignment corresponding to excited state 1, how would i come to know, whether it is pai to pai*...
22 May 2015 4,005 8 View
We have used a keyword 'freq(Raman) iop(3/33=1) iop(6/7=1) iop(7/33=1)' for calculating the vibrational contribution of hyperpolarizability. but the ratio of vibrational to electronic...
14 May 2015 9,540 3 View
I am doping chlorine in phenanthrene. I have to calculate the distance from centre of benzene ring to the chlorine. How do I do it?
14 November 2014 2,768 7 View
