Subject: dipole moment calculation

From: SUDARKO A <[email-masked]>
Date: Fri, 13 Feb 1998 05:47:06 +1100 (EST)

Dear all,

I sent this message the other day to [email-masked].

Basically I was trying to determine dipole moment functions of several
non linear triatomic molecules. I need to have the dipole moment in the
center-of-mass coordinate system instead of the center-of-charge system. I
noticed that MOLPRO can be used to calculate the dipole moment in the
center-of-mass system. However,the magnitude of the total dipole moment
using the center-of-mass system calculated with the PROPERTIES program is
now different from the expectation value of the dipole moment (which is
given as a default value).  Can you refer me to a publication which would
explain why these two values are different. 

Or is there any program that can be used to convert the dipole moment
calculated with G94(using center-of-charge coordinate system) to the
dipole moment with center-of-mass coordinate system.

Thank you for your assistance in this matter.

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Sudarko                                         4/19 Gamack ST
Chemistry Department                            Mayfield NSW 2304
The University of Newcastle                     Tel : (H) (+)61-2-49688382
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