[molpro-user] Adiabatic correction using molpro

Lorenzo Lodi l.lodi at ucl.ac.uk
Fri Jul 20 14:35:32 BST 2012

I would like to compute the Born-Oppenheimer diagonal correction (BODC,
aka DBOC aka adiabatic correction) using Molpro.
I did not find a direct mention in the manual but it seems possible
using the DDR procedure, but I didn't find the example provided in the
manual very transparent. Can anybody provide an input computing the DBOC
in, e.g., the hydrogen molecule and the MCSCF or MRCI code?


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