Bond Dissocation Energy Ghost Atom Definition

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: I am trying to do a bond dissociation calculation using the counterpoise method. This would involve doing a direct difference of three single point energy calculations on zmat definitions, e.g., for breaking a C1-H2 bond : ---composite system-- : C1 : H2 1 1.089000 : H3 1 1.089000 2 109.4710 : H4 1 1.089000 2 109.4710 3 120.0000 : H5 1 1.089000 2 109.4710 3 -120.0000 : --subsystem A -- : C1 : X2 1 1.089000 : H3 1 1.089000 2 109.4710 : H4 1 1.089000 2 109.4710 3 120.0000 : H5 1 1.089000 2 109.4710 3 -120.0000 : --subsystem B -- : X1 : H2 1 1.089000 : X3 1 1.089000 2 109.4710 : X4 1 1.089000 2 109.4710 3 120.0000 : X5 1 1.089000 2 109.4710 3 -120.0000 : My Question: How do I make sure the ghost atoms have the correct bases sets? Specifically I want to describe with the 6-31Gpp set. : Or maybe there is a better approach for computing Bond dissociation energies? : Thanks for you help. : Victor.