[molpro-user] dipole moments and units

Lorenzo Lodi l.lodi at ucl.ac.uk
Sun Sep 19 10:21:55 BST 2010

----- Original Message ----- 
From: Jayashree
To: molpro-user at molpro.net
Sent: Friday, September 17, 2010 11:15 PM
Subject: [molpro-user] dipole moments and units

> Hi all,
>For a given electronic state, what is the difference between the following 
>two dipole moment outputs?
>!RSPT2 STATE 1.1 Dipole moment         0.04063593 
> 0.00000000    -0.75022921
> Dipole moment /Debye                   0.10327946 
>  0.00000000    -1.90676756
>What is the unit of dipole moment in the first line?

In the first line: atomic units (a.u.) of dipole, 1 a.u.= e*a0
In the second line, debyes. See eg http://en.wikipedia.org/wiki/Debye 

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