[molpro-user] SO coupling for molecule

Piazza, Zachary zachary_piazza at brown.edu
Thu Nov 1 20:42:22 GMT 2012


I am working on calculating the SO corrected energy for small gold
containing molecules in the ground state. It would also be nice to be
able to calculate excited states with SO correction.

The molpro manual only provides examples for SO calculations of atomic
systems. For me, these are much simpler to understand than how to
correctly choose the right states and active space for a molecular

I am wondering if anyone could provide an example for a small
molecular system. This would be really helpful to me, my work until
now has primarily been DFT calculations for main group chemistry, so
this is a new undertaking.

thanks for your time and help.


More information about the Molpro-user mailing list