[molpro-user] what is the Dipole surface
Dinu, Dennis Florian
Dennis.Dinu at uibk.ac.at
Wed Nov 1 09:30:33 CET 2017
It is the electric dipole moment at different molecular geometries. This geometries are created by the normal-mode expansion of the potential energy surface, in the SURF program. So in the same idea of creating a surface of potential energies, you create a surface of dipole moments. Finally, you need it if you want to calculate IR Intensities.
Am 01.11.2017 um 07:48 schrieb der Anbeter des Geistes <945129408 at qq.com<mailto:945129408 at qq.com>>:
Dear Molpro user's
I read the POTENTIAL ENERGY SURFACES (SURF) part of the manual, and find a terminology "dipole surface" in page 434 of the molpro 2015. What is this? Thanks for anwers!
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