dipole moment calculation for smearing condition
eric... at gmail.com
Mon Nov 28 06:00:02 CET 2016
Dear Matt W
Thanks for your comment.
As you said, the definition of dipole moment in charged system seems to be
As I know, the IR intensities are estimated by calculating the dipole
moments derivatives of normal modes. (
Then, is it impossible to calculate IR vibration intensities in charged
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