From owner-chemistry.,at,.ccl.net Thu Jan 19 11:47:01 2006
From: "Roman D. Gorbunov gorbunov]=[theochem.uni-frankfurt.de" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL:G: Transition Dipole Moment with Gaussian.
Message-Id: <-30577-060119104553-19328-TNnFDgQi2k9KpBXwgExo1A|a|server.ccl.net>
X-Original-From: "Roman D. Gorbunov" <gorbunov[A]theochem.uni-frankfurt.de>


Sent to CCL by: "Roman D. Gorbunov" [gorbunov%theochem.uni-frankfurt.de]
Dear All,

I would like to calculate transition dipole moment of a molecule with the usage of  Gaussian program. If Gaussian calculate normal modes, in the end of the output files one can find something like this:

MSD=1.034e-09\RMSF=5.113e-05\Dipole=1.203046,-0.9454618,0.4733203\Dipo
 leDeriv=0.3104709,0.0526555,-0.0901773,0.0975203,0.3147646,-0.1101542,
 -0.1478299,-0.0861128,0.4431087,-1.1332275,0.0824717,0.2775604,0.07129

I supposed that numbers coming after DipoleDeriv are derivatives of the dipole moment over normal coordinates (i. e. transition dipole moments). I also supposed that they are given in the initial-orientation frame (just like the dipole moment vector coming right before). However, under this suppositions I cannot get expected results. Does anybody know  the exact definition and  printing format of the dipole derivatives tensor in Gaussian output files? Or may be where one can read about that?

Thank you in advance.