[molpro-user] Adiabatic correction using molpro

Kirk Peterson kipeters at wsu.edu
Fri Jul 20 16:55:45 BST 2012

Dear Lorenzo,

unfortunately to my knowledge this is not available in Molpro.  At one time David Schwenke had implemented a DBOC program in
Molpro (using modifications to the ddr program), but this has vanished along with v2006.1.  Your best bet is probably to use the
CFour program which has this capability at the CCSD level.  At the CI level I believe that the PSI program works as well.



On Jul 20, 2012, at 6:35 AM, Lorenzo Lodi wrote:

> 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?
> Lorenzo
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