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Optical activity

PostPosted: Sat Oct 18, 2014 2:05 pm
by pipelion2000
Dear NBO staff:

Would it be possible to adapt the coupled oscillator theory of Kuhn (or other theories like polarizability, single oscillator etc) to calculate optical activity (alpha D for example) in the context of NBO?


Re: Optical activity

PostPosted: Sun Oct 26, 2014 4:42 pm
by ericg

There is interest in "through-bonds" effects in optical activity dispersion but we haven't pursued this interest for some time. This feature is under consideration for a future revision of NBO6.