Subject: Transition probabilities using GAMESS

From: Mario Citra <[email-masked]>
Date: Thu, 20 Feb 97 08:17 EST

gandalf7 wrote:

My questions are:
> 1. In GAMESS, what does "dipole length" and "dipole velocity",
> calculated by "$TRANST", actually mean? Are either one of these the
> transition dipole moment used to find the probability?

You can apply the dipole moment operator in its position form (most common) 
or its velocity form to calculate the dipole strength of a transition.  In
the velocity form
the integrals are solved by numerical methods and therefore the position
form of the operator is employed for most applications.  In certain areas
such as 
vibrational circular dichroism theory nucleur velocity is incorperated into the 
wavefunction and the theory can be developed from the velocity form of the
operator.  

Regards,
Mario J. Citra
MJC