Marko Horbatsch

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19 years, 323 days

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Hi,

exploring this package for a graduate course (to physicists, actually).

When calculating diatomic potential energy curves for Ar-F (using Parametric2RDM, or CC) I am running into trouble,

a discontinuity appears at about R=3 Angstroms.

This happens for many wavefunction sets (cc-pVXZ with X=D,T,Q,5, also augmented set on F)

The problem might be basis set superposition error (BSSE), treated usually by counterpoise, i.e., doing the monomer calculations with the molecular basis, by putting in ghost basis for the other atom at the given distance R.

I couldn't figure out whether, in fact, the package supports some treatment at this level, and/or if it does, how to implement it.

many thanks

marko

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