e*****r
发帖数: 1229 | 1 have worked on this for one week. Only limited progress even with help from
friends.
For a molecules, we have a series of vibrtational mode. How to calculate the
transition dipole derivative between excited states and ground staes
where n is an excited vibrational states and 0 is the ground state. \mu is
the dipole
operator.
With Gaussian 03, I can produce .fchk file. There is a section Dipole
derivative.
However, it is very difficult for me interprete these numbers. It looks that
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