[molpro-user] Dipole moment function calculations

Anton Fernando afern018 at odu.edu
Wed Nov 2 18:50:05 CET 2016


I calculated the transition dipole moment function of, triplet_sigma_plus -
triplet_pi, of NH from molpro by using mrci method. I just got to know that
there are two definitions for the TDM. When I calculated the same function
by using another program(level) I get a different set of intensities. Can
anyone tell me which definition was used in molpro calculations?(one with
the root_2 in it or without the root_2 in it). (There are two definitions
for dipole moment function in Hertzberg book and Bernath text book. which
one is used in molpro?)

Thank you.
Anton M Fernando
Spectroscopy & Atmospheric Science
4600 Elkhorn Ave, Old Dominion University
Oceanography and Physics Building, Room 215
Norfolk,VA 23529
afern018 at odu.edu
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