The ABINIT Users Mailing List ( CLOSED )

[<6671011@163.com>]

Dear friends,

     In a former reply about IR spectra, Dr. X. Gonze mentioned that the 
atomic
unit of oscillator strengths was incorrect.  See
https://listes-2.sipr.ucl.ac.be/abinit.org/arc/forum/2004-06/msg00059.html .

     So, I am wondering if the one produced by ABINIT 5, “Oscillator
strengths (in a.u. ; 1 a.u.=253.2638413 m3/s2)”, is correct or not?

     Meantime, the usual unit of IR intensity is km/mol, such as in Gaussian
and CASTEP. Does someone know the conversion factor between the aforementioned
a.u. and km/mol?

Thanks.

Sincerely,
Guangfu Luo